&EPA
United States
Environmental Protection
Agency
Environmental Monitoring and Support EPA-600/4-80-011
Laboratory February 1980
Cincinnati OH 45268
Research and Development
Program
Documentation for the
Gas Chromatography
Automation System
-------
RESEARCH REPORTING SERIES
Research reports of the Office of Research and Development, U.S. Environmental
Protection Agency, have been grouped into nine series. These nine broad cate-
gories were established to facilitate further development and application of en-
vironmental technology. Elimination of traditional grouping was consciously
planned to foster technology transfer and a maximum interface in related fields.
The nine series are:
1. Environmental Health Effects Research
2. Environmental Protection Technology
3. Ecological Research
4. Environmental Monitoring
5. Socioeconomic Environmental Studies
6 Scientific and Technical Assessment Reports (STAR)
7. Interagency Energy-Environment Research ana Development
8. "Special" Reports
9. Miscellaneous Reports
This report has been assigned to the ENVIRONMENTAL MONITORING series.
This series describes research conducted to develop new or improved methods
and instrumentation for the identification and quantification of environmental
pollutants at the lowest conceivably significant concentrations. It also includes
studies to determine the ambient concentrations of pollutants in the environment
and/or the variance of pollutants as a function of time or meteorological factors.
Thts document is available to the public through the National Technical Informa-
tion Service, Springfield, Virginia 22161.
-------
EPA-600/4-80-011
February 1980
PROGRAM DOCUMENTATION FOR THE
GAS CHROMATOGRAPHY AUTOMATION SYSTEM
by
Jonathan E. Kopke
Southwestern Ohio Regional Computer Center
University of Cincinnati
Cincinnati, Ohio 45220
Contract No. GS-05S-10458
Project Officer
John M. Teuschler
Physical and Chemical Methods Branch
Environmental Monitoring and Support Laboratory
Cincinnati, Ohio 45268
ENVIRONMENTAL MONITORING AND SUPPORT LABORATORY
OFFICE OF RESEARCH AND DEVELOPMENT
U.S. ENVIRONMENTAL PROTECTION AGENCY
CINCINNATI, OHIO 45268
-------
DISCLAIMER
This document has been reviewed by the Environmental Monitoring and
Support Laboratory - Cincinnati, U.S. Environmental Protection Agency, and
approved for publication. Approval does not signify that the contents
necessarily reflect the views and policies of the U.S. Environmental
Protection Agency, nor does mention of trade names or commercial products
constitute endorsement or recommendation for use.
ii
-------
FOREWORD
Environmental measurements are required to determine the quality of
ambient waters and the character of waste effluents. The Environmental
Monitoring and Support Laboratory - Cincinnati, conducts research to:
• Develop and evaluate techniques to measure the presence and
concentration of physical, chemical, and radiological pollutants in
water, wastewater, bottom sediments, and solid waste.
• Investigate methods for the concentration, recovery, and
identification of viruses, bacteria and other microbiological
organisms in water, and to determine the responses of aquatic
organisms to water quality.
• Develop and operate an Agency-wide quality assurance program to
assure standardization and quality control of systems for monitoring
water and wastewater.
• Develop and operate a computerized system for instrument automation
leading to improved data collection, analysis, and quality control.
This report was developed in the Advanced Instrumentation Section of the
Environmental Monitoring and Support Laboratory in the interest of advancing
laboratory techniques and quality control through computerization.
Dwight G. Ballinger
Director
Environmental Monitoring and Support
Laboratory - Cincinnati
111
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ABSTRACT
This book contains complete documentation for the 22 programs of the EPA
Gas Chromatography Automation System (6CAS). The 6CAS is a system which
accepts information from a commercially available chromatography data system
and performs multi-point calibration, calculation of concentrations,
identification of compounds, calculation of relative retention times or
capacity ratios, calculation of EPA standard quality control statistics,
calculation of replicate statistics, dissimilar analysis confirmation, and
reporting of results to the Sample File Control System.
The programs of the GCAS are written in Data General Extended BASIC,
Revision 4.3, under the operating system RDOS, Revision 6.2. In this
document, there is a functional description, a functional flowchart, a
symbol definition table, a program listing, and a symbol cross reference
table for each of the programs. The structure of all data files is also
completely described.
This report was submitted in partial fulfillment of Task No. 79-219 by
the Southwestern Ohio Regional Computer Center of the University of
Cincinnati. It covers work done between January 10, 1979, and May 31, 1979,
and work was completed as of May 31, 1979.
iv
-------
CONTENTS
Foreword i i i
Abstract iv
8.
9.
10.
11.
12.
14.
15.
16.
17.
18.
19.
20.
21.
22.
23.
24.
Introduction.
Program GCOO
Program GC01
Program GC02
Program GC03
Program GC04
Program GC05
Program GC06
Program GC07
Program GC08
Program GC09
Program GC10
Program GC12
Program GC13
Program GC14
Program GC15
Program GC16
Program GC17
Program GC18
Program GC19
Program GC20
1. Introduction 1
2. Program GCOO - Master Control 3
3. Program GC01 - Method Interaction 9
4. Program GC02 - Concentration Pattern Interaction 25
5. Program GC03 - Internal Standards Calibration 32
6. Program GC04 - Purge and Trap Calibration 34
7. Program GC05 - Liquid/Liquid Extraction and
Direct Aqueous Injection Calibration 46
Calibration Curve Plotting 53
Extant Injections Listing 65
Internal Standards Concentration Calculation 72
Purge and Trap Concentration Calculation 74
Liquid/Liquid Extraction Concentration
Calculation 82
13. Program GC11 - Direct Aqueous Injection Concentration
Calculation 87
Retention Time Calculation 92
Compound Identification and Data Processing
Report 97
Control Standards Calculation 106
Spiked Samples Calculation 112
Duplicate Samples Calculation 120
Surrogate Spikes Calculation 127
Replicate Statistics Calculation 133
Dissimilar Analysis Confirmation 140
Sample File Control Interaction 148
Program GC21 - Microcomputer Interface 162
File Structures 172
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SECTION 1
INTRODUCTION
The Gas Chromatography Automation System (6CAS) is a set of 22 computer
programs which perform extensive processing of data from a commercially
available chromatography data system. This book contains complete technical
documentation for the programs. Two other related publications contain the
functional specifications and user's guide for the GCAS.
The GCAS is written in Data General Extended BASIC, Revision 4.3, under
the operating system RDOS, Revision 6.2. The 22 programs are named GCOO
through GC21, The chaining relationships and functions of these programs
are shown in Figure 1.
One special consideration which adds significant bulk to the GCAS is
that the system handles all errors and escapes without reverting to BASIC
command level. This protects the integrity of the system by not allowing
any user to perform any unauthorized functions. It also makes the system
easy to use by catching human errors, explaining them, and repeating the
relevant questions.
The GCAS is designed to be enhanced as more advanced techniques are
developed. For example, although the system accepts data only from a Varian
220L Chromatography Data System, a carefully designed replacement for
program GC21 would allow the GCAS to be used with a different commercial
system. Furthermore, the internal standards calibration method can be added
to the GCAS by implementing programs GC03 and GC08. This document contains
all information necessary for the maintenance and enhancement of the GCAC.
-------
ro
Figure 1. Program modules and their chaining relationships.
-------
SECTION 2
PROGRAM GCOO - MASTER CONTROL
GCOO is the master control program of the Gas Chromatography Automation
System. It is entered by chaining from INITIALIZE or any of the other GC
programs.
The main function of GCOO is to invoke the other programs at the option
of the user. For most of the options, GCOO chains directly to the
appropriate program. For calibration or processing, the program reads the
type of method (internal standards, purge and trap, etc.) from the method
file and then chains to the appropriate program. For quality control
statistics, the program gives the user a choice of four types of quality
control and then branches to the appropriate program.
GCOO also opens the method file and leaves it open when it chains to
another program. Furthermore, the method file remains open when the other
programs chain back to GCOO. More precisely, GCOO opens the method file
when it is first entered from INITIALIZE, GC01, or GC19, but not chaining to
GC01 or GC19. It closes the method file when it 1) chains to GC01 or GC19,
2) chains to the Sample File Control programs RUNEDIT or SEND, or 3) logs
off from the Nova.
-------
T '
/
1
C
CHAIN
GC20
CHAIN
\tt-C GC19 J
Figure 2. Flowchart of Program GCOO.
-------
TABLE 1. SYMBOL DEFINITIONS FOR PROGRAM GCOO
Nl the type of calibration and processing
Nl=l internal standards
Nl=2 purge and trap
Nl=3 liquid/liquid extraction
Nl=4 direct aqueous injection
T the number of the method
T$ the name of the method file
U$ the name of the user
V a flag for keeping track of the method file
V=0 a method file is open
V=l no method file is open
X the user's answer to multiple choice questions
X$ the user's answer to a Y or N question
-------
7/20/1979
A-U-HHHK-I-O-N
PROGRAM LISTING FOR GCOO
S-Y-S-T-E-N G-A-S C-H-R-0-M-A-T-O-G-R-A-P-H-Y A-U-HH1-A-T-I-0-N S-Y-S-T-E-M
PAGE 1 7/20/1979 PAGE 2
PROGRAM LISTING FOR GCOO
GAS CHROMATOGRAPHY AUTOMATION SYSTEM
PROGRAM GCOO, MASTER CONTROL
BY: J. KOPKE (SHORCC), JANUARY 10, 1979
MOST RECENT REVISION: APRIL 16, 1979
f
f
f
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0010 REM
0020 REM
0030 REM
0040 REM
0050 REM
0060 REM
0070 REM
0080 LET VM>
0090 GOTO 0110
0100 LET V=l
0110 ON ESC THEN GOTO 0280
0120 ESC
0125 PAGE =74
0126 GOTO 0280
0130 PRINT
0140 PRINT
0150 PRINT 'THESE ARE THE MASTER OPTIONS:
0170 PRINT 0. SIGN OFF"
0180 PRINT 1. METHOD INTERACTION"
0190 PRINT 2. CONCENTRATION PATTERN INTERACTION
0200 PRINT 3. CALIBRATION"
0210 PRINT 4. CALIBRATION CURVE PLOTTING'
0220 PRINT 5. INJECTION LISTING'
0230 PRINT 6. PROCESSING"
0240 PRINT 7. QUALITY CONTROL"
0250 PRINT 8. REPLICATE STATISTICS"
0260 PRINT 9. DISSIMILAR ANALYSIS CONFIRMATION"
0270 PRINT 10. SAMPLE FILE CONTROL'
0275 GOTO 0285
0280 PRINT
0285 PRINT
0290 TIME =120
0300 ON ERR THEN GOTO 0340
0310 TINPUT "WHICH MASTER OPTION DO YOU WANT TO USE?
* N' FOR HELP) ",X*
0320 ON ERR THEN STOP
0325 IF LEN(X*)=0 THEN GOTO 0140
0326 ON ERR THEN GOTO 0405
0327 LET X=VAL(X«)
0328 ON ERR THEN STOP
0330 GOTO 0360
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0340 ON ERR THEN STOP
0350 IF SYS(7)=60 THEN GOTO 0370
0360 IF XOO THEN GOTO 0400
0370 PRINT
0380 PRINT "YOU ARE BEING SIGNED OFF FROM THE NOVA BY THIS PROGAH,H
0385 CLOSE
0390 BYE
0400 IF X=INT(X) THEN IF X>0 THEN IF X<11 THEN GOTO 0460
0405 ON ERR THEN STOP
0410 PRINT
0420 PRINT "<7X7>'!X$;" IS NOT A VALID OPTION NUMBER."
0430 GOTO 0140
0440 REH
0450 REM OPEN THE METHOD FILE
0460 IF VO1 THEN GOTO 0770
0470 IF X=l THEN GOTO 0770
0480 IF X=9 THEN GOTO 07/0
0490 PRINT
0500 ON ERR THEN GOTO 0520
0510 INPUT 'WHAT IS THE NUMBER OF THE METHOD YOU WANT TO USE? M
0520 ON ERR THEN STOP
0530 IF T=ABS";T!"IS NOT A VALID METHOD NUMBER."
0560 GOTO 0490
0570 LET T$='GCOOOO"
0580 LET T$r7-LEN(STR$(T)),6]=STR$(T)
0590 ON ERR THEN GOTO 0610
0600 RENAME T$,T$
0610 ON ERR THEN STOP
0620 IF SYS(7)O-48 THEN GOTO 0650
0630 DELAY =1
0640 GOTO 0590
,n .. ™ ,r™« O*50 IF SYS(7)=-9 THEN GOTO 0690
(0-10, OR 'RETUR 0660 PRINT
0670 PRINT "<7X7>THERE IS NO EXISTING METHOD WITH THE NUMBER ";T$[3,6
* ];"."
0680 GOTO 0490
0690 ON ERR THEN GOTO 0730
0700 OPEN FILE[4,OJ,T$,200
0710 ON ERR THEN STOP
0720 GOTO 0770
12m7891123456789212345678?31234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
-------
G-A-S C-HHMHHK-0-G-R-A-P-tt-Y AHJ-T-Q-H-A-T-I-Q-N S-Y-S-T-E-H
7/20/1979 PAGE 3
PROGRAM LISTING FOR GCOO
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0730 ON ERR THEN STOP
0740 DELAY =1
0750 GOTO 0690
0770 ON X THEN GOTO 0800, 0850, 0890, 0960, 1000, 1040, 1120, 1350, 13
* 90. 1440
0780 REH
0790 REN INTERACT WITH METHOD
0800 CLOSE
0810 NOESC
0820 CHAIN "CCOl"
0830 REH ___
0840 REH INTERACT WITH CONCENTRATION PATTERNS
0850 NOESC
0860 CHAIN 'GC02-
0870 REH
0880 REH CALIBRATE
0890 NOESC
0895 READ FILEf.4,11,T$,U*,N1
0900 ON Nl THEN GOTO 0910, 0920, 0930, 0930
0910 CHAIN 'GC03'
0920 CHAIN 'GC04'
0930 CHAIN •GC05"
0940 REH —
0950 REN EXAMINE CALIBRATION CURVES
0960 NOESC
0970 CHAIN "GC06"
0980 REH =
0990 REH LIST EXTANT INJECTIONS
1000 NOESC
1010 CHAIN 'GC07'
1020 REH -—
1030 REH PROCESS INJECTIONS
1040 NOESC
1045 READ FILE[4,1LT*,U$,N1
1050 ON Nl THEN GOTO 1060, 1070, 1080, 1090
1060 CHAIN "GC08*
1070 CHAIN "GC09'
1080 CHAIN 'GC10'
1090 CHAIN 'GC11'
1100 REH
1110 REH CALCULATE QUALITY CONTROL STATISTICS
1120 PRINT
123456789112345678921234567893123456789412345678951234567^ 1234567891123456789212345678931234567894123456789512345678961234567897
uu Q ° ° ° ° 0 0 0 0 0 0 0
G-A-S C-ti-R-0-H-A-T-O-C-R-A-P-H-Y A-U-T-0-H-A-T-I-O-N S-Y-S-T-E-H
7/20/1979 PAGE 4
PROGRAM LISTING FOR GCOO
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1130 PRINT 'THESE ARE THE TYPES OF QUALITY CONTROL STATISTICS:'
1140 PRINT
1150 PRINT • 1. CONTROL (CHECK) STANDARDS'
1160 PRINT ' 2. SPIKED SAHPLES"
1170 PRINT ' 3. DUPLICATE SAHPLES'
1180 PRINT ' 4. SURROGATE SPIKES'
1190 PRINT
1200 ON ERR THEN GOTO 1220
1210 INPUT 'WHICH TYPE DO YOU WANT TO USE? (I, 2, 3, OR 4) '.X
1220 ON ERR THEN STOP
1230 IF X=INT(X) THEN IF X>0 THEN IF X<5 THEN GOTO 1270
1240 PRINT
1250 PRINT '<7X7>";X;'IS NOT A VALID TYPE NUMBER."
1260 GOTO 1120
1270 NOESC
1280 ON X THEN GOTO 1290, 1300, 1310, 1320
1290 CHflIN '6C14'
1300 CHAIN 'GC15"
1310 CHAIN 'GC16-
1320 CHAIN 'GC17*
1330 REH
1340 REH CALCULATE REPLICATE STATISTICS
1350 NOESC
1360 CHAIN 'GC18'
1370 REM
1380 REH PERFORM DISSIMILAR ANALYSIS CONFIRMATION
1390 CLOSE
1400 NOESC
1410 CHAIN 'GC19'
1420 REH
1430 REM REPORT RESULTS TO SAMPLE FILE CONTROL
1440 NOESC
1450 CHAIN "GC20'
-------
G-A-S C-H-R-0-H-A-T-O-G-fi-A-P-H-Y A-U-T-0-N-A-T-I-tHI S-Y-S-T-E-M G-A-S C-H-RHHI-A-T-O-C-R-A-P-H-Y A-U-T-0-H-A-T-I-O-tt S-Y-S-T-£-fl
7/20/1979 PAGE 5 7/20/1979 PAGE 6
SYMBOL TABLE FOR GCOO SYMBOL TABLE FOR GCOO
SYMBOL REFERENCES SYMBOL REFERENCES
0110 0090 T$ 0570 0580 0600 0670 0700 0895 1045
0140 0325 0430 US 0895 1045
0280 0110 0126 V 0080 0100 0460
?285 0275 X 0327 0360 0400 0470 0480 0770 1210 1230 1250 1280
0340 0300 X$ 0310 0325 0327 0420
0370 0350
0400 0360
0405 0326
0460 0400
0490 0560 0680
0520 0500
0570 0530
0590 0640
0610 0590
0650 0620
0690 0650 0750
0730 0690
0770 0460 0470 0480 0720
0800 0770
0850 0770
0890 0770
0910 0900
0920 0900
0930 0900
0960 0770
1000 0770
1040 0770
1060 1050
1070 1050
1080 1050
1090 1050
1120 0770 1260
1220 1200
1270 1230
1290 1280
1300 1280
1310 1280
1320 1280
1350 0770
1390 0770
1440 0770
RM 0700 0895 1045
Nl 0895 0900 1045 1050
T 0510 0530 0550 0580
-------
SECTION 3
PROGRAM GC01 - METHOD INTERACTION
GC01 is the program which generates, modifies, deletes, and displays
GCAS method files. This program is entered by chaining from GCOO (the
master control program), and it chains back to that program if the escape
key is pressed.
As GC01 begins, it displays the four types of method interactions which
are possible, inputs the user's choice, and then branches to the appropriate
section of code.
GENERATE A NEW METHOD
To generate a new method, GC01 first inputs the method number. If the
specified method number is not a positive integer of four or fewer digits, a
message is printed telling the user that the method number is invalid. The
program then creates the name of the method file and attempts to rename that
file with its own name. This step always causes an error which is trapped.
If the error number is -9, there is already a method file in existence with
the specified number. The user is informed of this fact, and the program
branches back to the original four choices.
If the specified method number is usable, the program inputs the name of
the user, the type of calibration and processing, the type of retention time
calculations, and either the relative retention time reference identifier or
the dead volume time. These items are written into the first record of the
method file. The program then inputs the identifiers, the true names of
compounds, and CAS Registry numbers for the method and writes these into the
method file. When the user types the word "END" as an identifier, the
program closes the method file and asks if the method should be displayed.
If the user wants to have the method displayed, the program branches to that
routine. Otherwise, it chains back to GCOO.
MODIFY AN EXISTING METHOD
If a user wants to modify a method, this program asks for the method
number. It checks whether the method number is reasonable and whether the
method file already exists, as described above. It then presents four types
of modifications, inputs the user's choice, and branches to the appropriate
section of code.
-------
Add Another Identifier
If the user wants to modify the method by adding another identifier, the
program simply locates the end of the method file and then branches to the
section for generating a new method. That section then appends additional
identifiers to the method file. All of the concentration pattern files for
the method are deleted.
Delete an Identifier
If the user wants to delete an identifier, the program inputs the
identifier and searches through the method file for it. If the specified
identifier is not in the method file, a message to that effect is printed.
If the specified identifier is found in the method file, it is replaced by
the dummy entry "99999." After either circumstance, the program asks
whether the user wants to deal further with any method, and then either
branches back to the original four choices in this program or chains back to
GCOO.
Add Another Compound to an Identifier
If the user wants to add another compound to the list of those
associated with an identifier, this program first inputs the identifier and
searches for it in the method file. If there is no matching identifier in
the method file, or if the specified identifier already has the limit of
three compounds associated with it, an appropriate message is printed.
Otherwise, the additional compound name and CAS number are input and written
into the method file. Then the program asks whether the user wants to deal
further with any method, and it branches accordingly.
Change Retention Time Data
If the user wants to change retention time data, this section of code
provides the choice of relative retention time or capacity ratio
calculations. If the user selects relative retention time, the program asks
for the identifier of the compound to whose retention time all others are
relative. If the user selects capacity ratio, the program asks for the dead
volume time. In either case, the data items are written into the method
file.
DELETE AN EXISTING METHOD
If the user wants to delete an existing method, this program inputs the
method number and checks whether the number is reasonable and whether the
corresponding method file actually exists. If the file does exist, it is
deleted and that event is confirmed to the user. Also, all of the
concentration pattern files for the method are deleted. The program then
asks if the user wants to deal further with any method and branches
accordingly.
10
-------
DISPLAY AN EXISTING METHOD
If the user wants to display an existing method, this program again
inputs the method number and checks whether the corresponding method file
actually exists. It then prints headings and the compound identification
information from the method file. The program then asks if the user wants
to deal further with any method and branches accordingly.
SUBROUTINE TO CHECK CAS NUMBERS
Whenever a user enters a CAS Registry number, 6C01 branches to this
subroutine to check whether the number is reasonable. A carriage return
alone is always accepted as a valid CAS number. The subroutine does not
check whether the CAS number is the correct number for the compound named;
it only checks the form of the number.
CAS Registry numbers are always of the form
where dn is a numeric digit. Any of the digits d4 through dg may be
blanks, although no embedded blanks are allowed. The positions of the
hyphens never vary. Digit dg is a check digit which is used to verify
that the number has been typed correctly. The check digit is the remainder
from the following division:
8
£ i"(d.j)
1=1
10
In this subroutine, the CAS number typed by the user is first padded on
the left with spaces until it is 11 characters long. Then if the seventh
and tenth characters are not hyphens, the number is immediately identified
as invalid. If the hyphens are in the correct positions, the subroutine
begins the calculation for the check digit. In doing this, the subroutine
must convert each digit from a string to a number. If there is any
non-numeric character in the CAS number, an error results, and the number is
invalid. Finally, if the calculated check digit does not match the input
check digit, the CAS number is invalid. Valid CAS numbers are returned to
the invoking procedure changed only by having been padded with blanks.
Invalid CAS numbers are changed to "99999" before being returned to the
invoking procedure. If the main program finds that a returning CAS number
is "99999," it prints an error message and asks for another CAS number.
SUBROUTINE TO CHANGE SLASHES TO COMMAS
The names of many chemical compounds have commas in them, but BASIC does
not allow commas to be part of an answer to an INPUT statement. Therefore,
this program is set up to allow the user to type a slash where a commas is
needed in an identifier or in the name of a compound, and this subroutine
substitutes a comma for every slash.
11
-------
C GCOO J-"-fENTER GCO-M
[ TYPE OF
Ql
-5 3-
INTERACTION;
RETN.
{DELETE ALL/
:ONC. PAT.
FILES I
METHOD
< REPORT I
"^OMF
NFORM
!PLAC
METH
FILE
1
1DENT1F,ER CO=G DATA ,
-—^1
•OUND
«Fiuh /DELE'
[ FROM
\ METH
UN / \HLk
OD [
1
M I MDETHT0°D / / M--ED /
M ^F|LE ^ (^ETHOD(
i
1
1
1?
o
CU C
—HQ
rt-
3-
fD
ro
CT>
TO
o
(/>
(/)
—I*
GT
ro
n
o
o
3
ri-
1
CU
c-f
CO
d
DO
73
O
CD
m
r>
o
o
m
73
^ CHAIN X/W' GCOO ^
Figure 3. Flowchart of Program GC01.
-------
TABLE 2. SYMBOL DEFINITIONS FOR PROGRAM GC01
A6$ the name of a concentration pattern file
I a record number counter and control variable for loops
12 the control variable for loops
13 the total in check digit calculations
14 the control variable for a loop
J the line number in method displays
N$ the identifier for the compound to whose retention time all others
are relative, or the dead volume time
Nl the type of method
Nl=l internal standards
Nl=2 purge and trap
Nl=3 liquid/liquid extraction
Nl=4 direct aqueous injection
N2 the type of retention time calculations
N2=l relative retention time
N2=2 capacity ratio
T the method number
T$ the name of the method file
L)$ the user's name
V the number of compounds associated with an identifier
V$ an identifier
Vl$ the first compound associated with an identifier
V2$ the CAS number for VIS
V3$ the second compound associated with an identifier
13
-------
TABLE 2. (continued)
V4$ the CAS number for V3$
V5$ the third compound associated with an identifier
V6$ the CAS number for V5$
V7$ the identifier to be modified
V8$ the additional compound to be associated with an identifier
V9$ the CAS number for V8$
W3$ a CAS number being sent to the subroutine
W4$ a CAS number padded with a space
X the user's answer to a multiple choice question
X$ the user's answer to Y or N questions
X4 a dummy variable
X5 a dummy variable
Z5 the position of a slash in Z5$
Z5$ a string being sent to the subroutine to change slashes to commas
14
-------
O1
G-d-S C4f*-OHHK-0-G-fl-A-P-H-Y A-U-T-0-H-A-T-I-O-ff S-Y-S-T-E-M
7/20/1979 PAGE 1
PROGRAM LISTING FOR GC01
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0010 REN +at=+=t=+=+=t=+=t=+=t=+=t=+=f=f=+=-f=-K!+=t='i«+=+«+=+=+=+=t=+
0020 REH 4 GAS CHROHATDGRflPHY AUTOMATION SYSTEM +
0030 REH + PROGRAM GC01, METHOD GENERATION +
0040 REN + BY: J. KOPKE (SWORCC), JWHUARY 26, 1979 +
0045 REH + HOST RECENT REVISION: MARCH 26, 1979 <•
0050 REH +=+=+=+=+=t=t=+=+=+=f=t=+=t=+=t=t=+=+=+=+=t=+=+=+=t=+=+=+=+
0060 RO)
0070 ESC
0080 ON ESC THEN GOTO 4000
0090 DIH T$I6],U«30],VH83,Vl«mV2*i:U],V3$[40],V4ttn],V5*[40J
0100 DIH V6$[ll],V7$[8LV8$[40LV9$ni:i,X«3],H3$i:il],W4$niLN«8]
0101 DIH Z5*M01.Mtt9]
0110 PRINT
0120 PRINT "HERE WE THE TYPES OF METHOD INTERACTIONS:11
0130 PRINT
0140 PRINT * 1. GENERATE A NEW METHOD"
0150 PRINT ' 2. MODIFY AN EXISTING METHOD'
0160 PRINT ' 3. DELETE AN EXISTING METHOD'
0170 PRINT" 4. DISPLAY AN EXISTING METHOD*
0180 PRINT
0189 ON ERR THEN GOTO 0191
0190 INPUT "WHICH TYPE DO YOU WANT TO USE? (1, 2, 3, OR 4) ",X
0191 ON ERR THEN STOP
0200 ON X THEN GOTO 0260, 1750, 3120, 3370
0210 PRINT
0220 PRINT "<7X7>";X;"IS NOT A VALID TYPE NUMBER."
0230 GOTO 0110
0240 REH
0250 REH GENERATE A NEW METHOD
0260 PRINT
0269 ON ERR THEN GOTO 0271
0270 INPUT "WHAT SHOULD BE THE NUMBER FOR THE NEU METHOD? ",T
0271 ON ERR THEN STOP
0280 IF T=INT(A8S(T)) THEN IF K=9999 THEN GOTO 0320
0290 PRINT
0300 PRINT "<7X7>"5T;"IS NOT A VALID METHOD NUMBER."
0310 GOTO 0260
0320 LET T$="GCOOOO'
0330 LET T*[7-L£N(STR$(T)),6]=STR$(T)
0340 ON ERR THEN GOTO 0360
0350 RENAME T$,T$
0360 ON ERR THEN STOP
G-fl-S C4HH)-M-^HHHHH>-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 2
PROGRAM LISTING FOR GC01
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0370 IF SYS(7)O-48 THEN GOTO 0400
0380 DELAY =1
0390 GOTO 0340
0400 IF SYS(7)0-9 THEN GOTO 0480
0410 PRINT
0420 PRINT "<7X7>THERE IS AN EXISTING METHOD WITH THE NUMBER ";T$C3,6
t 1** *
0430 PRINT "YOU MAY MODIFY METHOD ";T$C3,6]5", OR YOU MAY DELETE IT AN
* DTHEN"
0440 PRINT" GENERATE A NEW METHOD USING ";T*t3,6];" AS THE METHOD
* NUMBER.'
0450 PRINT " HOWEVER, YOU NAY NOT GENERATE A SECOND METHOD WITH TH
* E"
0460 PRINT" SANE METHOD NUMBER.'
0470 GOTO 0110
0480 OPEN FILEC4,0],T(,200
0490 ON ESC THEN GOTO 0510
0500 GOTO 0560
0510 CLOSE FILEC4]
0520 PRINT
0530 PRINT "<7X7>METHOD ";T«3,6]?' HAS BEEN DELETED BECAUSE IT WAS I
• NCOMPLETE."
0540 DELETE T$
0550 GOTO 4000
0560 PRINT
0570 ON ERR THEN GOTO 0590
0580 INPUT "WHAT IS YOUR NAME? ",U$
0581 ON ERR THEN STOP
0582 LET Z5*=U$
0583 GOSUB 4370
0584 LET U*=Z5*
0585 GOTO 0600
0590 ON ERR THEN STOP
0591 PRINT
0592 PRINT "<7X7XJSE A SLASH (/) WHERE YOU WANT A COMMA."
0593 GOTO 0560
0600 PRINT
0610 PRINT "HERE ARE THE TYPES OF METHODS:"
0620 PRINT
0630 PRINT " 1. INTERNAL STANDARDS"
0640 PRINT " 2. PURGE AND TRAP"
0650 PRINT ' 3. LIQUID/LIQUID EXTRACTION"
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
ooooooo ooooooo
-------
CTl
G-A-S C-4HHHHKHHHHHHMT A-U-HHHK-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 3
PROGRAM LISTING FOR GCOi
1234567891123456789212345678931234567894123456789512345678961234567897
000000
0660 PRINT ' 4. DIRECT AQUEOUS INJECTION'
0670 PRINT
0679 ON ERR THEN GOTO 0681
0680 INPUT "WHICH TYPE DO YOU WANT TO USE? (1, 2, 3, OR 4) ",N1
0681 ON ERR THEN STOP
0700 PRlSf"*80*"'8*11 ^ IF N1>0 N0* IF N1<5 TH0* G0™ 073°
0710 PRINT "<7X7>";N1!"IS NOT A VALID TYPE NUMBER."
0720 GOTO 0600
0730 PRINT
0740 PRINT 'HERE ARE THE TYPES OF RETENTION TIME CALCULATIONS:"
0750 PRINT
0760 PRINT ' 1. RELATIVE RETENTION TIME"
0770 PRINT " 2. CAPACITY RATIO"
0780 PRINT
0789 ON ERR THEN GOTO 0791
0790 INPUT -WHICH TYPE DO YOU WANT TO USE? (1 OR 2) ",N2
0791 ON ERR THEN STOP
0800 PRINT
0810 IF N2=l THEN GOTO 0850
0820 IF N2=2 THEN GOTO 0880
0840 WoTsT^"'^"18 N°T A VALI° TYPE I*JMBER>"
0850 PRINT "WHAT IS THE IDENTIFIER FOR THE REFERENCE COMPOUND FOR"
0851 ON ERR THEN GOTO 0860
0852 INPUT " RELATIVE RETENTION TIMES? ",N$
0853 ON ERR THEN STOP
0854 LET Z5$=N$
0355 COSUB 4370
0856 LET N$=Z»
0857 GOTO 0890
0860 ON ERR THEN STOP
0861 PRINT
0862 PRINT "<7X7>USE A SLASH (/) WHERE YOU WANT A COMMA."
0863 PRINT
0864 GOTO 0850
0880 ON ERR THEN GOTO 0882
Tne'
0883 LET X4=VAL(N$)
0884 ON ERR THEN STOP
0885 GOTO 0890
G-A-S C-H-R-Q-H-A-T-0-G-R-A-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 4
PROGRAM LISTING FOR GCOI
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0886 ON ERR THEN STOP
0887 PRINT
0888 PRINT "<7X7>";N$5" IS NOT A VALID DEAD VOLUME TIME."
0889 GOTO 0300
0890 WRITE FILE[4,1LT*,U$,N1,N2,I«
0900 GOTO 0910
0910 LET 1=1
0920 PRINT
0930 PRINT "ENTER THE FOLLOWING COMPOUND IDENTIFICATION INFORMATION."
0940 PRINT "USE A SLASH (/) WHERE YOU WANT A COMMA."
0950 PRINT "TYPE 'END' AS AN IDENTIFIER TO TERMINATE THE LIST."
0960 IF K=60 THEN GOTO 1010
0970 PRINT
1000 GOTO 1660
1010 LET V3$="99999"
1020 LET V4$="99999"
1030 LET V5S="99999"
1040 LET V6$="99999"
1050 PRINT
1060 ON ERR THEN GOTO 1080
1070 INPUT "IDENTIFIER? ",V$
1071 ON ERR THEN STOP
1072 LET Z5$=V$
1073 GQSUB 4370
1074 LET V$=Z5*
1075 GOTO 1090
1080 PRINT
1082 PRINT "OXTXJSE A SLASH (/) WHERE YOU WANT A COMMA. '
1083 GOTO 1050
1090 IF V$="END" THEN GOTO 1660
1099 ON ERR THEN GOTO 1101
1100 INPUT " NUMBER OF COMPOUNDS? (1, 2, OR 3) ",V
1101 ON ERR THEN STOP
1110 IF V=INT(ABS(V)) THEN IF V>0 THEN IF V<4 THEN GOTO 1170
1130 PRINT "<7X7> "5V;" IS NOT A VALID NUMBER OF COMPOUNDS.
1150 GOTO 1100
1170 PRINT " NAME OF "5
1180 IF VO1 THEN PRINT "FIRST ";
1189 ON ERR THEN GOTO 1200
1190 INPUT "COMPOUND? ",V1*
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-fr-S C^HMHf^HHJ-R-A-P-H-Y A-U-HHHt-T-HHf S-Y-S-T-E-H G-A-S C-H-R-0-H-A-T-O-G-R-A-P-H-Y A4J-T-0-M-A-T-I-0-N S-Y-S-T-E-M
7/20/1979 PAGE 5 7/20/1979 PAGE 6
PROGRAM LISTING FOR GC01 PROGRAM LISTING FOR GC01
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1191 ON ERR THEN STOP
1192 LET Z5$=V»
1193 GOSUB 4370
1194 LET V1$=Z5$
1195 GOTO 1210
1200 ON ERR THEN STOP
1201 PRINT
1202 PRINT "<7X7> US£ A SLASH (/) WHERE YOU WANT A COMMA."
1204 GOTO 1170
1210 ON ERR THEN GOTO 1230
1220 INPUT • CAS NUMBER? ",V2$
1230 ON ERR THEN STOP
1240 IF LEN(V2$)=0 THEN GOTO 1320
1250 LET «3$=V2$
1260 GOSUB 4050
1270 IF W»O"99999" THEN GOTO 1310
1290 PRINT '<7X7> "5V2$;" IS NOT A VALID CAS NUMBER. "
1300 GOTO 1210
1310 LET V2t=U3*
1320 IF V<2 THEN GOTO 1620
1330 ON ERR THEN GOTO 1350
1340 INPUT " NATE OF SECOND COMPOUND? ",V3$
1341 ON ERR THEN STOP
1342 LET Z5$=V3f
1343 GOSUB 4370
1344 LET V3$=Z5$
1345 GOTO 1360
1350 ON ERR THEN STOP
1351 PRINT
1352 PRINT '<7X7> USE A SLASH (/> WHERE YOU WANT A COMMA. •
1354 GOTO 1330
1360 ON ERR THEN GOTO 1380
1370 INPUT ' CAS NUMBER? ",V4$
1380 ON ERR THEN STOP
1390 IF L£N(V4*)=0 THEN GOTO 1470
1400 LET H3$=V4$
1410 GOSUB 4050
1420 IF W3*O'99999" THEN GOTO 1460
1440 PRINT "<7X7> ";V4$;' IS NOT A VALID CAS NUMBER."
1450 GOTO 1360
1460 LET V4ttJ3$
1470 IF V<3 THEN GOTO 1620
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1430 ON ERR THEN GOTO 1500
1490 INPUT " NAME OF THIRD COMPOUND? ",V5$
1491 ON ERR THEN STOP
1492 LET Z5*=V5*
1493 GOSUB 4370
1494 LET V5*=Z5$
1495 GOTO 1510
1500 ON ERR THEN STOP
1501 PRINT
1502 PRINT "<7X7> USE A SLASH £/) WHERE YOU WANT A COMMA."
1504 GOTO 1480
1510 ON ERR THEN GOTO 1530
1520 INPUT ' CAS NUMBER? ",V6*
1530 ON ERR THEN STOP
1540 IF LEN(V6*)=0 THEN GOTO 1620
1550 LET W3$=V6*
1560 GOSUB 4050
1570 IF W3$O»99999' THEN GOTO 1610
1590 PRINT "<7X7> ";V6$5" IS NOT A VALID CAS NUMBER."
1600 GOTO 1510
1610 LET V6$=U3$
1620 WRITE FILEC4,3*I-1],V*,V1$,V2*,V3$,V4$,V5*,V6$
1630 WRITE FILE[4,3*IL"99/99/99",",99999,99999,99999,99999,99999
1640 LET 1=1+1
1650 GOTO 0960
1660 CLOSE FILEW
1670 PRINT
1680 ON ERR THEN GOTO 1700
1690 INPUT "DO YOU WANT TO DISPLAY THIS METHOD? (Y OR N) *,X$
1700 ON ERR THEN STOP
1710 IF X$n,l]="Y" THEN GOTO 3550
1720 GOTO 4000
1730 REM
1740 REM MODIFY AN EXISTING METHOD
1750 PRINT
1759 ON ERR THEN GOTO 1761
1760 INPUT "WHICH METHOD DO YOU WANT TO MODIFY? ",T
1761 ON ERR THEN STOP
1770 IF flBS(INT(T))=T THEN IF K=9999 THEN GOTO 1810
1780 PRINT
1790 PRINT "<7X7>";T;"IS NOT A VALID METHOD NUMBER."
1800 GOTO 1750
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
-------
oo
G-A-S C-H-*HHHK-0HHHH>-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 7
PROGRAM LISTING FOR GC01
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1810 LET T$='GCOOOO'
1840 RENAME T$,T$
1850 ON ERR THEN STOP
1880 GOTO 1830
1900
1920
1940
1950
1960
1970
1980
1990
2000
2010
2020
2030
2050
2060
2°70
*
2080
195°
PRINT "aX7>THERE IS NO EXISTING METHOD WITH THE NUMBER 'JW3.6
METHOD HAS BEEN MODIFIED.'
2099
PRINT
ON ERR THEN GOTO 1990
OPEN FILE[4,OLT$,200
ON ERR THEN STOP
GOTO 2020
ON ERR THEN STOP
DELAY =1
GOTO 1950
PRINT
PRINT 'HERE ARE THE TYPES OF METHOD MODIFICATION:"
PRINT ' 1. ADD AN IDENTIFIER"
PRINT' 2. DELETE ANIDENTIFIER-
FiSL^ 3- MO W^ CO-ELUTING COMPOUND TO THE LIST FOR A
N lUtNllrltn
PRINT" 4. CHANGE RETENTION TIME DATA'
nflNT
ON ERR THEN GOTO 2101
2110 ON X THEN GOTO 2170, 2270, 2460, 2910
2120 PRINT
2130 fRJNT "<7X7>';X;"IS NOT A VALID TYPE NUMBER."
2140 GOTO 2020
2150 REM
2160 REN ADD ANOTHER IDENTIFIER
2170 NOESC
2171 GOSUB 4430
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
G-A-S C-H-R-0-M-A-T-O-G-R-A-P-H-Y A-U-HHHK-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 8
PROGRAM LISTING FOR GC01
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
2172 ESC
2173 PRINT
2174 PRINT 'ALL CONCENTRATION PATTERNS FOR METHOD ";T$C3,63!' HAVE BEE
* N DELETED.'
2175 LET 1=1
2180 READ FILE[4,3*I-1LV*
2190 IF EOF(4) THEN GOTO 2220
2200 LET 1=1+1
2210 GOTO 2180
2220 PRINT
2230 PRINT 'ENTER THE COMPOUND IDENTIFICATION INFORMATION FOR THE NEW
* IDENTIFIER.'
2240 GOTO 0940
2250 REH
2260 REN DELETE AN IDENTIFIER
2270 PRINT
2280 ON ERR THEN GOTO 2300
2290 INPUT 'WHICH IDENTIFIER DO YOU WANT TO DELETE? ',V7$
2291 ON ERR THEN STOP
2292 LET Z5$=V7$
2293 GOSUB 4370
2294 LET V7$=Z5f
2295 GOTO 2310
2300 ON ERR THEN STOP
2301 PRINT
2302 PRINT "<7X7>USE A SLASH (/) WHERE YOU WANT A COMMA.'
2303 GOTO 2270
2310 LET 1=1
2320 READ FILEC4,3*I-1LV$
2330 IF EOF(4) THEN GOTO 2370
2340 IF V*=V7* THEN GOTO 2400
2350 LET 1=1+1
2360 GOTO 2320
2370 PRINT
2380 PRINT '<7X7>THERE IS NO IDENTIFIER ";V7$J" IN METHOD ';T$t3,63;'
*
2390 GOTO 3930
2400 WRITE FILE[4,3*I-1L'99999', '99999","99999%'99999","99999",'9999
* 9','99999'
2410 PRINT
2420 PRINT "IDENTIFIER '!V7*;' HAS BEEN DELETED FROM METHOD "?T$t3,63
2430 GOTO 3930
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
-------
G-A-S C-fHHHf-A-HHrfl-A-P-H-Y A-U-HHHK-I-O-fl S-Y-S-T-C-M
7/20/1979 PAGE 9
PROGRAM LISTING FOR GC01
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
2440 REN
2450 REH ADD ANOTHER COMPOUND TO AN IDENTIFIER
2460 PRINT
2470 ON ERR THEN GOTO 2490
2480 INPUT 'WHICH IDENTIFIER DO YOU WANT TO ADD TO? *,V7$
2481 ON ERR THEN STOP
2482 LET Z5$=V7I
2483 GOSUB 4370
2484 LET V7*=Z5f
2485 GOTO 2500
2490 ON ERR THEN STOP
2491 PRINT
2492 PRINT "<7X7>USE A SLASH (/) WERE YOU WANT A COMMA."
2493 GOTO 2460
2500 LET 1=1
2510 READ FIl£[4,3«I-lJ,V*,Vl*,V2$,V3$,V4$,V5$,V6i
2520 IF EOF(4) THEN GOTO 2560
2530 IF V*=V7* THEN GOTO 2600
2540 LET 1=1+1
2550 GOTO 2510
2560 PRINT
2570 PRINT "<7X7>THERE IS NO IDENTIFIER ";V7$?" IN METHOD ";T$[3,6];B
*
2580 PRINT 'NO IDENTIFIER HAS BEEN CHANGED."
2590 GOTO 3930
2600 IF V5*="99999" THEN GOTO 2640
2610 PRINT
2620 PRINT •<7X7>';V7$?' ALREADY MS THE LIMIT OF THREE CO-ELUTING CO
§ HPOUNDS."
2630 GOTO 3930
2640 PRINT
2650 ON ERR THEN GOTO 2670
2660 INPUT 'WHAT IS THE NAME OF THE ADDITIONAL CO-ELUTING COMPOUND? "
* tV8$
2661 ON ERR THEN STOP
2662 LET Z5*=VB$
2663 GOSUB 4370
2664 LET V8$=Z»
2665 GOTO 2680
2670 ON ERR THEN STOP
2671 PRINT
2672 PRINT "OX7XJSE A SLASH (/) UHERE YOU KANT A COMMA."
G-A-S C-H-R-KHf-A-T-0-G-R-A-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 10
PROGRAM LISTING FOR GC01
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
2673 GOTO 2640
2680 PRINT
2690 PRINT "WHAT IS THE CAS NUMBER FOR "!V8$;
2700 ON ERR THEN GOTO 2720
2710 INPUT "? ",V9*
2720 ON ERR THEN STOP
2730 IF LEN(V9*)=0 THEN GOTO 2810
2740 LET H3$=V9$
2750 GOSUB 4050
2760 IF H3$O"99999" THEN GOTO 2800
2770 PRINT
2780 PRINT "<7X7>";V9*;" IS NOT A VALID CAS NUMBER."
2790 GOTO 2680
2800 LET V9WJ3*
2810 IF V3*O"99999" THEN GOTO 2850
2820 LET V3$=V8$
2830 LET V4$=V9$
2840 GOTO 2870
2850 LET V5$=V8*
2860 LET V6$=V9$
2870 WRITE FII£[4,3*I-l],V$,Vl$.V2$iV3*,V4$,V5$,V6$
2880 GOTO 3930
IOTV ncn
2900 REM
2910 PR
2920 PR
2930 PR]
2940 PR]
2950 PR
NT
NT
NT
NT
NT
CHANGE RETENTION Tilt DATA
"HERE ARE THE TYPES OF RETENTION TIME CALCULATIONS:"
1. RELATIVE RETENTION TIME"
2. CAPACITY RATIO"
2960 PRINT
2969 ON ERR THEN GOTO 2971
2970 INPUT "WHICH TYPE DO YOU WANT TO USE? (1 OR 2) ",N2
2971 ON ERR THEN STOP
2980 PRINT
2990 IF N2=l THEN GOTO 3030
3000 IF N2=2 THEN GOTO 3060
3010 PRINT "<7X7>"?N2;"IS NOT A VALID TYPE NUMBER."
3020 GOTO 2910
3030 PRINT "WHAT IS THE IDENTIFIER FOR THE REFERENCE COMPOUND FOR"
3031 ON ERR THEN GOTO 3040
3032 INPUT " RELATIVE RETENTION TIMES? ",N*
3033 ON ERR THEN STOP
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
S-Y-S-T-E-fJ G-ft-S C-
PAGE 11 7/20/1979
ro
o
G-d-S C4HHHHK-(HHHH»-H-Y A-HHHHHK-I-O-N
7/20/1979
PROGRAM LISTING FOR GC01
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
3034 LET I5$=N$
3035 GOSUB 4370
3036 LET N*=Z5*
3037 GOTO 3070
3040 ON ERR THEN STOP
3041 PRINT
3042 PRINT "OXTXJSE A SLASH ";N*;" IS NOT A VALID DEAD VOLUME TIME."
3069 GOTO 2980
3070 READ FILE[4,1LT$,U$,N1
3080 WRITE F!LEC4.n,T*,U*,Nl,N2,N$
3090 GOTO 3930
3100 REM
3110 REM DELETE AN EXISTING METHOD
3120 PRINT
3129 ON ERR THEN GOTO 3131
3130 INPUT "WHICH HETHOD DO YOU WANT TO DELETE? ",T
3131 ON ERR THEN STOP
3140 IF T=INT(ABS(T» THEN IF K=9999 THEN GOTO 3180
3150 PRINT
3160 PRINT '<7X7>";T;'IS NOT A VALID METHOD NUMBER. •
3170 GOTO 3120
3180 LET T*="GCOOOO"
3190 LET m7-LEN(STR*(T»,6J=STRI(T>
3200 ON ERR THEN GOTO 3220
3210 RENAME T*,T*
3220 ON ERR THEN STOP
3230 IF SYS(7)O-48 THEN GOTO 3260
3240 DELAY =1
3250 GOTO 3200
3260 IF SYS(7)=-9 THEN GOTO 3310
3270 PRINT
hR-0-M-A-THMJ-R-A-P-H-Y A4FHHH1-T-I-0-N
PROGRAM LISTING FOR GC01
S-Y-S-T-E-H
PAGE 12
1234567891123456789212345678931234567894123456789512345678961234567897
^3280 PRINT "OX7>THERE IS NO EXISTING METHOD WITH THE NUMBER "JT$[3,6
3290 PRINT "NO METHOD HAS BEEN DELETED."
3300 GOTO 3950
3310 NOESC
3311 DELETE T$
3312 GOSUB 4430
3313 ESC
3320 PRINT
a OF ITS CONCENTRATION PATTERNS H
3340 GOTO 3950
3350 REM
3360 REH
DISPLAY AN EXISTING METHOD
3379 ON ERR THEN GOTO 3381
3380 INPUT "WHAT METHOD DO YOU WANT TO DISPLAY? ",T
3381 ON ERR THEN STOP
3390 IF T=INT(ABSm) THEN IF K=9999 THEN GOTO 3430
3400 PRINT
3410 PRINT "<7X7>";T!"IS NOT A VALID METHOD NUMBER."
3420 GOTO 3370
3430 LET T$="GCOOOO"
3440 LET T$[7-LEN(STR*{T)),6]=STR$(T)
3450 ON ERR THEN GOTO 3470
3460 RENAME TS.Tt
3470 ON ERR THEN STOP
3480 IF SYS(7)O-48 THEN GOTO 3510
3490 DELAY =1
3500 GOTO 3450
3510 IF SYS(7)=-9 THEN GOTO 3550
3520 PRINT
3530 PRINT "<7X7>THERE IS NO EXISTING METHOD WITH THE NUMBER "?T$[3,6
3540 GOTO 3950
3550 ON ERR THEN GOTO 3590
3560 OPEN FII£[4,01t»,200
3570 ON ERR THEN STOP
3580 GOTO 3620
3590 ON ERR THEN STOP
3600 DELAY =1
3610 GOTO 3550
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-A-S C4HHHHK-OHHHHHi-Y A-U-HHHK-I-O-N S-Y-S-T-E-H G-A-S C-H-R-0-H-A-T-O-G-fi-A-P-H-y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 13 7/20/1979 PAGE 14
PROGRAM LISTING FOR GC01 PROGRAM LISTING FOR GC01
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
3620 PRINT
3630 READ FILE£4,1],T$,UJ,N1,N2,I«
3635 PRINT
3636 PRINT
MggjT TABC24);'M-£-T-H-0-D R-E-P-0-R-T'
3640 PRINT "ANALYST: '5U$; TAB(53)I'METHOD NUMBER: '!T«3,6]
3660 PRINT 'TYPE OF METHOD: '!
3670 ON Nl THEN GOTO 3680, 3700, 3720, 3740
3680 PRINT 'INTERNAL STANDARDS*
3690 GOTO 3750
3700 PRINT 'PURGE AND TRAP "
3710 GOTO 3750
3720 PRINT 'LIQUID/LIQUID EXTRACTION'
3730 GOTO 3750
3740 PRINT 'DIRECT AQUEOUS INJECTION'
3750 ON N2 THEN GOTO 3760, 3780
3760 PRINT 'IDENTIFIER FOR RELATIVE RETENTION TIME REFERENCE PEAK: ";
|\J * Nf
-• 3770 GOTO 3790
3780 PRINT 'DEAD VOLUME TIME FOR CAPACITY RATIOS: 'JN*J" SECONDS"
3790 PRINT
3800 PRINT • IDENTIFIER NAME OF COMPOUND
* CAS NUMBER*
3810 PRINT ' ^ ---
3820LET~I=1
3830 LET J=0
3840 READ FILE[4,3tI-U,W,Vl$,V2S,V3$,V4*,V5f,V6$
3850 IF EOF(4) THEN GOTO 3930
3860 IF V$='99999' THEN GOTO 3910
3870 LET J=J*1
3880
ttlHIIIIH*.J,V<,Vl$,V2$
3890 IF V3*O"99999' THEN PRINT USING *
» iiimniiiiiiiiiiiiiiimii ************, w,w
3900 IF V5$O"9999?* THEN PRINT USING ' ttfttttfltittt
» •Hlllllllllllimilllllllll *«**««**•, V5*,V6$
3920 GOTO 3840
3930 CLOSE FILEI43
3940 ON ESC THEN GOTO 4000
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
3950 PRINT
3955 PRINT
3960 ON ERR THEN GOTO 3980
3970 INPUT 'DO YOU WANT TO DEAL FURTHER WITH ANY METHOD? (Y OR N) ',
* X*
3980 ON ERR THEN STOP
3990 IF X*n,n=BY' THEN GOTO 0110
4000 CLOSE
4010NOESC
4020 CHAIN "GCOO* THEN GOTO 0100
4040 Rffl
4050 REK tt-MMHMI IH Mil IH-4HHI mmHHI ItHHH+MHHIHtH-
4060 REM SUBROUTINE TO CHECK VALIDITY OF CAS NUMBERS
4070 IF LEK(H3*)=H THEN GOTO 4110
4080 LET H4$=* ',«3$
4090 LET W3$=H4$
4100 GOTO 4070
4110 IF H3tf7,7]='-" THEN IF H3ttlO,10]='-" THEN GOTO 4130
4120 GOTO 4310
4130 LET 13=0
4140 FOR 14=1 TO 6
4150 IF H3*[I4,I4]O" " THEN GOTO 4170
4160 NEXT 14
4170 FOR 12=14 TO 6
4180 ON ERR THEN GOTO 4310
4190 LET I3=I3+VAL
-------
.MHHHHH-I-O-H S-Y-S-T-E-H G-A-S C4HHHHK-(HHHH>-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-H
7/20/1979 pflGE 15 7/20/1979 PAGE 16
PROGRAM LISTING FOR GC01 SYMBOL TABLE FOR GC01
1234567891123456789212345678931234567894123456789512345678961234567897 SYMBOL REFERENCES
0000000
4360 REN SUBROUTINE TO CHANGE SLASHES TO COMMAS 0100 4020
4370 LET Z5=POS(Z5$,VM) 0110 0230 0470 3990
4380 IF Z5=0 THEN RETURN 0191 0189
4390 LET 25«Z5,Z5]=V 0260 0200 0310
4400 GOTO 4370 0271 0269
4405 REN 0320 0280
4410 REN n n 111111 n 1111111111 m 11111111 H 11 H u H t++ H 111 n m+f+ 0340 0390
#31 PI! *,* „ . J5ROUTINE T0 fl0^ CONCENTRATION PATTERNS 0360 0340
4430 LET A6$=T$,"000" 0400 0370
4440 FOR 1=1 TO 26 0480 0400
4450 LET A6ttlO-LEN(STRt(I)),93=STR$U) 0510 0490
4460 ON m THEN GOTO 4480 0560 0500 0593
4470 DELETE A6* 0590 0570
4480 ON ERR THEN STOP 0600 0585 0720
4490 NEXT I 0681 0679
4500 RETURN 0730 0690 0840
0791 0789
0800 0889
ro 0850 0810 0864
M 0860 0851
0880 0820
0882 0880
0886 0882
0890 0857 0885
0910 0900
0940 2240
0960 1650
1010 0960
1050 1083
1080 1060
1090 1075
1100 1150
1101 1099
1170 1110 1204
1200 1189
1210 1195 1300
1230 1210
1310 1270
1320 1240
1330 1354
1350 1330
1360 1345 1450
1380 1360
1234W7891123456789212345678931234567894123456789512345678961234567897 1460 1420
0 0 0 0 0 0 0 1470 1390
-------
G-A-S C-H-R-(HM-T-0-G-«-A-f-H-y A-U-HH1-A-T-I-0-N S-Y-S-T-E-H 3-A-S C-H-R-(Hf-A-T-(H>-R-A-P-H-Y A-U-THHHK-I-O-N S-Y-S-T-E-H
7/20/1979 PAGE 17 7/20/1979 PAGE 18
SYMBOL TABLE FOR GC01 SYMBOL TABLE FOR GC01
SYMBOL REFERENCES SYMBOL REFERENCES
1480 1504 3040 3031
1500 1480 3060 3000
1510 1495 1600 3062 3060
1530 1510 3066 3062
1610 1570 3070 3037 3065
1620 1320 1470 1540 3120 0200 3170
1660 1000 1090 3131 3129
1700 1680 3180 3140
1750 0200 1800 3200 3250
1761 1759 3220 3200
1810 1770 3260 3230
1830 1880 3310 3260
1850 1830 3370 0200 3420
1890 1860 3381 3379
1950 1890 2010 3430 3390
1990 1950 3450 3500
2020 1980 2140 3470 3450
2101 2099 3510 3480
^ 2170 2110 3550 1710 3510 3610
c3 2180 2210 3590 3550
2220 2190 3620 3580
2270 2110 2303 3680 3670
2300 2280 3700 3670
2310 2295 3720 3670
2320 2360 3740 3670
2370 2330 3750 3690 3710 3730
2400 2340 3760 3750
2460 2110 2493 3780 3750
2490 2470 3790 3770
2500 2485 3840 3920
2510 2550 3910 3860
2560 2520 3930 2390 2430 2590 2630 2880 3090 3850
2600 2530 3950 1930 3300 3340 3540
2640 2600 2673 3980 3960
2670 2650 4000 0080 0550 1720 3940
2680 2665 2790 4050 1260 1410 1560 2750
2720 2700 4070 4100
2800 2760 4110 4070
2810 2730 4130 4110
2850 2810 4170 4150
2870 2840 4310 4120 4180 4230 4270 4280
2910 2110 3020 4370 0583 0855 1073 1193 1343 1493 2293 2483 2663 3035
2971 2969 4400
2980 3069 4430 2171 3312
3030 2990 3044 4480 4460
-------
?±l^"H~R~(HI~A"T"{HH?~fi~P"H"Y fl-U-T-0-M-A-T-I-O-N S-Y-S-T-E-M c-A-S C-H-R-0-H-A-T-O-G-R-A-P-ff-Y A-U-T-0-H-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 19 7/20/1979 PAGE 20
SYMBOL TA8LE FOR GC01 SYMBOL TABLE FOR 6C01
SYMBOL REFERENCES SYMBOL REFERENCES
A6* 0101
FLU 0480
2510
I
12
13
14
J
N*
Nl
N2
0910
2350
4450
4170
4130
4140
3830
0100
3036
0680
0790
4430
0510
2870
0960
2400
4490
4190
4190
4150
3870
0852
3061
0690
0810
4450
0890
3070
1620
2500
4210
4240
4160
3880
0854
3063
0710
0820
4470
1620
3080
1630
2510
4220
4280
4170
0856
3068
0890
0830
1630
3560
1640
2540
4240
0881
3080
3070
0890
1660
3630
2175
2870
4260
0883
3630
3080
2970
1960
3840
2180
3820
0888
3760
3630
2990
2180
3930
2200
3840
0890
3780
3670
3000
2320
2310
3910
3032
3010
2400
2320
4440
3034
3080
X* 0100
X4 0883
X5 3063
Z5 4370
Z5$ 0101
1344
3036
1690
4380
0582
1492
4370
1710 3970
4390
0584 0854
1494 2292
4390
3990
0856 1072 1074 1192 1194 1342
2294 2482 2484 2662 2664 3034
3630 3750
T 0270 0280 0300 0330 1760 1770 1790 1820 3130 3140
3160 3190 3380 3390 3410 3440
Tf 0090 0320 0330 0350 0420 0430 0440 0480 0530 0540
0890 1810 1820 1840 1910 1960 2174 2380 2420 2570
3070 3080 3180 3190 3210 3280 3311 3330 3430 3440
3460 3530 3560 3630 3640 4430
I* 00900580058205840890 3070 308036303640
V 1100 1110 1130 1180 1320 1470
V* 0090 1070 1072 1074 1090 1620 2180 2320 2340 2510
2530 2870 3840 3860 3880
Vl$ 0090 1190 1192 1194 1620 2510 2870 3840 3880
V2$ 0090 1220 1240 1250 1290 1310 1620 2510 2870 3840
3880
V3$ 0090 1010 1340 1342 1344 1620 2510 2810 2820 2870
3840 3890
V4$ 0090 1020 1370 1390 1400 1440 1460 1620 2510 2830
2870 3840 3890
V5* 0090 1030 1490 1492 1494 1620 2510 2600 2850 2870
3840 3900
V6$ 0100 1040 1520 1540 1550 1590 1610 1620 2510 2860
2870 3840 3900
W$ 0100 2290 2292 2294 2340 2380 2420 2480 2482 2484
2530 2570 2620
V8$ 0100 2660 2662 2664 2690 2820 2850
V9$ 0100 2710 2730 2740 2780 2800 2830 2860
U3$ 0100 1250 1270 1310 1400 1420 1460 1550 1570 1610
2740 2760 2800 4070 4080 4090 4110 4150 4190 4240
4280 4320
U4$ 0100 4080 4090
X 0190 0200 0220 2100 2110 2130
-------
SECTION 4
PROGRAM GC02 - CONCENTRATION PATTERN INTERACTION
GC02 is the program which creates, deletes, displays, and lists the
names of concentration patterns. It is entered by chaining from the master
control program, GCOO, and it returns control to that program if the escape
key is pressed.
The functions of this program are relatively simple. It first gives the
user the choice of the four possible actions and then branches to the
appropriate routine.
To create a concentration pattern file, the program loops through the
method file and asks the user for the prepared concentration for each
identifier. It places these concentrations in the concentration pattern
file named by the user.
To delete an existing pattern, the program simply asks the user for the
name of the pattern and deletes that file.
To display an existing pattern, the program loops through the method
file and the concentration pattern file simultaneously and prints the
identifiers and their associated concentrations.
To list the names of the existing concentration patterns, the program
checks each of the 26 possible concentration pattern file names to see if
such a file exists. It prints the names of those which do exist.
At the end of this program, it chains back to GCOO.
25
-------
C GCOO \*<-(ENTER 0002)
Figure 4. Flowchart of Program GC02.
26
-------
TABLE 3. SYMBOL DEFINITIONS FOR PROGRAM GC02
A5 the prepared concentration input by the user
A6$ the name of the concentration pattern file
A7 the position of A8$ in A9$
A8$ the single letter name of a concentration pattern
A9$ the alphabet
I the control variable for loops
12 a counter for the number of concentration patterns associated with
a method
T$ the name of the method file
V$ an identifier from the method file
X the user's answer to multiple choice questions
X$ the user's answer to Y or N questions
27
-------
ro
CO
G-A-S C4HHHHK-0-G-R-A-P-H-Y A-U-HHHK-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 1
PROGRAM LISTING FOR GC02
1234567891 123456789212345678931234567894123456789512345678961234567897
0000000
0010 REH +=+=+=f=+=*=+=+=+=+=+-=+=t=+=+=+=+=+=t=+=+=f=t=t=-i-=t=+=+=t=t
0020 REM + GAS CHROMATOGRAPHY AUTOMATION SYSTEM +
0030 REM + PROGRAM GC02, CONCENTRATION PATTERN INTERACTION +
0040 REM * BY: J. KOPKE (SMORCC), MARCH 23, 1979 +
0050 REM + MOST RECENT REVISION: MAY 18, 1979 +
OO&'l t-il +=+=+=t=+=4=+=t=+=+=*='f=+=+=+=+=+=+=+=-»-=+rt=+=f=tr+r+r+=+=+
0070 fi£M
0080 ON ESC THEN GOTO 1830
0090 ESC
0100 DIM A6$m,A8f[lLA9«263,T$C6LV$[8],X«3]
0110 LET A9*="ABCDEFGHIJKLMNOPQRSTUVHXYZ"
0120 READ FILE[4,1],T$
0130 REM - ___ --
FWNT
0160 PRINT "HERE ARE THE TYPES OF CONCENTRATION PATTERN INTERACTION FO
* R METHOD "5T$[3,6];":'
0170 PRINT
0180 PRINT " 1. CREATE A NEW CONCENTRATION PATTERN"
0190 PRINT " 2. DELETE AN EXISTING PATTERN"
0200 PRINT " 3. DISPLAY AN EXISTING PATTERN"
0220 PRINT " 4> LIST ^ EXISTING PATTERNS FOR "f™00 "5T$[3,6J
0230 ON ERR THEN GOTO 0250
0260 IF X=INT(X) THEN IF XX) THEN IF X<5 THEN GOTO 0300
0270 PRINT
0280 PRINT o"OX7>";X;"IS NOT A VALID TYPE NUMBER."
0300 ON X THEN GOTO 0330, 0820, 1050, 1530
0310 REH ---
0320 REH CREATE A NEU CONCENTRATION PATTERN FILE
0330 PRINT
0340 ON ERR THEN GOTO 0360
0350 INPUT "WHAT SHOULD BE THE LETTER NAME FOR THE NEW PATTERN? (A, B
* , C, . . . , OR Z) ",A8*
0360 ON ERR THEN STOP
0370 LET A7=POS(A9$,A8$,1)
0380 IF A7OO THEN GOTO 0420
0390 PRINT
0400 PRINT "<7X7>";A8$;" IS NOT A VALID LETTER."
G-A-S C4HHHHH-0-G-R-A-P-H-Y A-U-T-G-M-A-T-I-O-N S-Y-S-T-E-fl
7/20/1979 PAGE 2
PROGRAM LISTING FOR GC02
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0410 GOTO 0330
0420 LET A6$=T$,"000'
0430 LET A6$[10-LEN(STR$(A7)),9]=STR$(A7)
0440 ON ERR THEN GOTO 0460
0450 RENAME A6$,A6$
0460 ON ERR THEN STOP
0470 IF SYS(7J=-10 THEN GOTO 0510
0480 PRINT
0490 PRINT '<7X7>THERE IS ALREADY A PATTERN NAMED '";A8$;"' FOR METHO
* D "?T$[3,6J5V
0500 GOTO 0330
0510 OPEN FILEC7,0],A6$,4
0520 ON ESC THEN GOTO 0540
0530 GOTO 0590
0540 CLOSE FILEC7]
0550 DELETE A6$
0560 PRINT
0570 PRINT "<7X7>PATTERN "SAS*;"' HAS BEEN DELETED BECAUSE IT HAS IN
* COMPLETE."
0580 GOTO 1860
0590 CLOSE FILEC4]
0600 OPEN FILEC4,0],T*,200
0602 PRINT
0604 PRINT 'HERE ARE THE ALLOWABLE UNITS OF CONCENTRATION:"
0606 PRINT
0608 PRINT " 1. NANOGRAMS PER MICROLITER"
0610 PRINT " 2. MICROGRAMS PER LITER"
0612 PRINT
0614 ON ERR THEN GOTO 0618
0616 INPUT "WHICH UNIT DO YOU WANT TO USE? (1 OR 2) ",X
0618 ON ERR THEN STOP
0620 IF X=INT(X) THEN IF X>0 THEN IF X<3 THEN GOTO 0630
0622 PRINT
0624 PRINT "<7X7>";X;"IS NOT A VALID UNIT NUMBER."
0626 GOTO 0602
0630 PRINT
0640 FOR 1=1 TO 60
0650 READ FILEC4,3*1-13,V*
0660 IF EOF(4) THEN GOTO 0770
0670 IF V$O"99999" THEN GOTO 0700
0680 LET A5=9.99999E-07
0690 GOTO 0750
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-A-S MHHHHhHHHHHHHT A-U-T-0-M-A-T-I-O-N
7/20/1979
PROGRAM LISTING FOR GC02
ro
to
S-Y-S-T-E-M G-A-S C-H-R-0-ff-A-T-O-G-R-A-f-H-y A-U-HHHK-I-O-N S-Y-S-T-E-M
PAGE 3 7/20/1979 PAGE 4
PROGRAM LISTING FOR GC02
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0700 IF 1=1 THEN PRINT "CONCENTRATION OF '5
0710 PRINT TAB(17);V$5"?"5 TAB(28)5
0720 ON ERR THEN GOTO 0740
0730 INPUT ",A5
0740 ON ERR THEN STOP
0741 IF A5>0 THEN GOTO 0745
0742 PRINT "C7X7>";A5;"IS NOT A VALID CONCENTRATION VALUE."
0743 GOTO 0700
0745 IF X=i THEN LET A5=1000*A5
0750 WRITE FILEt7,IJ,A5
0760 NEXT I
0770 CLOSE FILEE71
0780 ON ESC THEN GOTO 1830
0790 GOTO 1780
0800 REM ----
0810 REN DELETE A CONCENTRATION PATTERN FILE
0820 PRINT
0830 ON ERR THEN GOTO 0850
0840 INPUT "WHAT IS THE NAME OF THE PATTERN TO BE DELETED? (A, B, C,
* . . . , OR 7) ",A8$
0850 ON ERR THEN STOP
0860 LET A7=POS(A9$,A8$,1)
0870 IF A7OO THEN GOTO 0910
0880 PRINT
0890 PRINT "aX7>"?AW;" IS NOT A VALID LETTER."
0900 GOTO 0820
0910 LET A6$=T«, "000"
0920 LET A6$tlO-LEN(STR$(A7)),9]=STR$(A7)
0930 ON ERR THEN GOTO 0985
0940 DELETE A6*
0950 ON ERR THEN STOP
0960 PRINT
0970 PRINT "PATTERN ";A8$?"' HAS BEEN DELETED."
0980 GOTO 1780
0985 ON ERR THEN STOP
0990 PRINT
1020 GOTO 1780
1030 REN
1040 REH
1050 PRINT
DISPLAY A CONCENTRATION PATTERN
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1060 ON ERR THEN GOTO 1080
1070 INPUT "WHAT IS THE NAME OF THE PATTERN TO BE DISPLAYED? (A, B, C
> , . . . , OR Z) SAW
1080 ON ERR THEN STOP
1090 LET A7=POSCA9$,A8$,1)
1100 IF A7OO THEN GOTO 1140
1110 PRINT
1120 PRINT "<7X7>'"5A8$;"' IS NOT A VALID LETTER."
1130 GOTO 1050
1140 LET A6*=T$,"000"
1150 LET A6«10-LEN(STR$(A7)),9]=STR$(A7)
1160 ON ERR THEN GOTO 1180
1170 RENAME A6$,A6$
1180 ON ERR THEN STOP
1190 IF SYS(7J=-9 THEN GOTO 1230
1200 PRINT
1210 PRINT "<7X7>THERE IS NO EXISTING PATTERN NflflED '"!A8*J"."
1220 GOTO 1050
1230 ON ERR THEN GOTO 1270
1240 OPEN FILEI7,0],A6$,4
1250 ON ERR THEN STOP
1260 GOTO 1300
1270 ON ERR THEN STOP
1280 DELAY =1
1290 GOTO 1230
1300 CLOSE FILEC4]
1310 OPEN FrLEC4,0],T*,200
1320 PRINT
1330 PRINT
1340 PAGE =74
1350 PRINT TAB(9);"C-0-N-C-E-N-T-fi-A-T-I-0-N P-A-T-T-E-R-N R-E-P-
* 0-ft-T"
1360 PRINT "CONCENTRATION PATTERN: ";A8»5 TAB(53)5"METHOD NUMBER: "!
* T$[3,63
1370 PRINT
1380 PRINT " IDENTIFIER CONCENTRATION"
1390 PRINT " "
1400 FOR 1=1 TO 60
1410 READ FIL£[4,3*I-1],V$
1420 IF EOF(4) THEN GOTO 1470
1430 IF V$="99999" THEN GOTO 1460
1440 READ FILEC7.H.A5
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
ooooooo ooooooo
-------
G-A-S CHt*HHHKHHJ-R-A-P-tt-Y A-U-T-Q-H-A-T-I-O-N S-Y-S-T-E-H W^ C-H-fiHHf-fl-T-0-G-R-A-P-H-Y A-U-HHHK-I-O-N S-Y-S-T-E-N
7/20/1979 p«3E 5 7/20/1979 PAGE 6
PROGRAM LISTING FOR GC02 PROGRAM LISTING FOR GC02
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
1450 PRINT USING • ttitttti tttt.HT.Vt.A5 1850 ON ERR THEN STOP
1460 NEXT I I860 NOESC
1470 PRINT 1870 CWIN 'GCOO'
1480 PRINT
1490 CLOSE FILEm
1500 GOTO 1780
1510 REH - _ -
1520 REN LIST EXTANT CONCENTRATION PATTERN FILES
1530 PRINT
1540 PRINT
1550 PRINT TflB(8}?"CHHK-EHf-T-R-A-T-I-(HI P-A-T-T-£-R-fl L-I-S-
* T"
1560 PAGE =72
lCT1n<)N PflTTERMS FOR NETHOD
1590 LET 12=0
1600 FOR 1=1 TO 2&
1610 LET A6$[10-LEN(STR${IM,9]=STR$U)
1620 ON ERR THEN GOTO 1640
1630 RENAME A6$.A6$
1640 ON ERR THEN STOP
1650 IF SYS(7)O-9 THEN GOTO 1720
1660 LET 12=12+1
1670 IF 1201 THEN PRINT ', '?
1680 IF 12011 THEN GOTO 1710
1690 PRINT
1700 PRINT ' '?
1710 PRINT A9$[I,I];
1720 NEXT I
1730 IF 12=0 THEN PRINT "NONE"
1740 PRINT
1750 PRINT
1760 FEN
1770 REN URAP-4F PROCEDURE
1780 PRINT
1790 ON ERR THEN GOTO 1810
1800 INPUT 'DO YOU WANT TO DEAL FURTHER WITH ANY CONCENTRATION PATTERN
« ? (Y OR N) ",X*
1810 ON ERR THEN STOP
1820 IF X*[1,1]='V THEN GOTO 0150
1830 ON ERR THEN GOTO 1850
1840 CLOSE FIL£[7]
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-A-S C4HHHHK-0-G-R-A-P-H-Y A-U-T-0-M-A-T-I-Q-N S-Y-S-T-E-M G-A-S C-H-fl-(HHK-0-
-------
SECTION 5
PROGRAM GC03 - INTERNAL STANDARDS CALIBRATION
The internal standards calibration method is a planned future
enhancement of the GCAS, but it has not been implemented in Version I.
32
-------
G-A-S C-H-R-CHHi-T-O-6-R-A-P-H-Y A-U-T-O-M-A-T-I-0-N S-Y-S-T-€-M G-A-S C-H-R-0-M-A-T-O-G-R-A-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-EH1
7/20/1979 PAGE 1 7/20/1979 PAGE 2
PROGRflH LISTING FOR GC03 SYMBOL TABLE FOR GC03
1234567891123456789212345678931234567894123456789512345678961234567897 SYMBOL REFERENCES
0000000
0010 REH +=+=+=*=+5^=+c+=+s+=+=+=t=t=t=+=+=+=+=+=+=t=-(of=+=f=+=+=+=t 0120 0080
0020 REM + GAS CmOMATOGRAPHY AUTOMATION SYSTEM +
0030 REH + PROGRAH GC03. INTERNAL STANDARDS CALIBRATION t
0040 REN + BY: J. KOPKE (SUORCC), JANUARY 10, 1979 +
0045 REH + HOST RECENT REVISION: MARCH 21, 1979 +
0050 REM +c+=t=+=f=+=+=+=+=+=+c*=*=+=+=+=+=f=+=+=+=+=+=*=4=+=+=+=+=+
0060 REM
0070 ESC
0080 ON ESC THEN GOTO 0120
0090 PRINT
0110 PRINT •<7X7>INTERNAL STANDARDS CALIBRATION IS NOT OPERATIONAL AT
* THIS TIME.'
0120NOESC
0130 CHAIN "GCOO"
CO
OJ
1234567891123456789712345678931234567894123456789512345678961234567897
0000000
-------
SECTION 6
PROGRAM GC04 - PURGE AND TRAP CALIBRATION
GC04 is the program which performs external standards calibration for
the purge and trap method. It is entered by chaining from the master
control program, GCOO, and it chains back to that program when it has been
completed or when the escape key is pressed.
The first task of GC04 is to flag the compounds to be calibrated. Array
F is a one-dimensional array of flags, as shown in Figure 5. The ntn
identifier in array F corresponds to the nth identifier in the method
file. A "1" in array F indicates that the corresponding identifier is to be
calibrated; a zero implies the opposite. The user is asked if all of the
compounds are to be calibrated. If so, all of the flags in array F are set
to 1. If not all of the identifiers are to be calibrated, the user is asked
about each identifier separately, and only the appropriate positions in
array F are set to 1.
Next, GC04 asks for the injection ID for a standard, The program checks
whether the ID is reasonable and whether the data file exists. It then
opens the injection data file and checks the data file useability flag in
the first record to see if the data file can be used. It also looks for any
error messages in the injection data file and displays them in case they are
important to the user.
GC04 then asks the user for the concentration pattern and opens the
concentration pattern file. For each flagged identifier, the program
searches the injection data file for the peak area and the concentration
pattern file for the prepared concentrations. These data elements are
placed in the array G, as shown in Figure 5. Each row of array G contains
calibration data corresponding to one identifier. Odd numbered columns
contain prepared concentrations, and even numbered columns contain peak
areas. If the injection data file does not have a peak area for one of the
identifiers, the program refuses to use that data file and asks for another.
The injection ID for each good data file is concatenated to the superstring
1$.
The program continues to ask for more calibration standards until the
user types "END" or until the limit of 15 is reached. Then it gives the
user the choice of linear regression, quadratic regression, linear
interpolation, and linear regression forced through the origin. The program
requires at least three standards for linear regression, since three
standards are necessary to confirm that the curve is linear. Similarly, at
34
-------
least four standards are required for quadratic regression, since four are
necessary to confirm that the curve is parabolic.
The program then branches to one of three curve fitting routines. If
the user has selected linear or quadratic regression, the program branches
to the normal regression routine. This least squares regression algorithm
is documented in great detail in Statistical Methods for Business Decisions
by Charles Clark and Lawrence Schfcade (South-Western Publishing Company,
Cincinnati, Ohio, 1969).
If the user has selected linear interpolation, the program simply puts
the calibration standards into ascending order by peak area and writes them
into the method file. Array G2, shown in Figure 5, is used to hold one row
of array G simply so that it can be placed into the method file by a MAT
WRITE FILE statement.
If the user has selected linear regression forced through the origin,
the program calculates the equation of a line in the form y=bx, where b is
determined by the formula:
, _ ^(Signal • Concentration)
^(Signal*)
For all three types of curve fitting, this program also calculates a
"fitting error" which is actually a percent, relative, standard error of
estimate, calculated by the formula:
lonw I«(Known Conc' ~ Calculated Cone.)
Fitting Error = v ~ Number of Standards - 2
Mean Concentration
When the regression calculations are complete, the calibration data
items are written into the method file, and the program chains back to GCOO.
35
-------
TABLE 4. SYMBOL DEFINITIONS FOR PROGRAM GC04.
A6$ the name of a concentration pattern file
A7 the position of A8$ in A9$
A8$ the name of a concentration pattern
A9$ the alphabet
A{) an array used in regression calculations
B the retention time of a compound
C the peak area of a compound
D a holding variable used in a sorting process
D2 a holding variable used in a sorting process
D2$ the injection ID number
D3 a holding variable used in a sorting process
D3$ the name of the data file
D4$ the date of calibration
F the number of identifiers in the method
F() the array of flags used to indicate which identifiers are to be
calibrated
G$ an identifier read from the data file
62() an array consisiting of one row from array G
G() the array of calibration information {concentrations and peak areas)
H$ the peak type
I the control variable for several loops
1$ the superstring of injection IDs for the calibration standards
36
-------
TABLE 4. (continued)
12$ the superstring of injection IDs in order for linear interpolation
purposes
12 the control variable for several loops
13 the control variable for several loops
14 the control variable for several loops
15 a counter for the number of calibration standards
16 the control variable for several loops
0 the data file useability flag
03 the fitting error
04 the calculated concentration of a standard
05 the sum of the squares of the differences between the prepared and
calculated concentrations of standards
06 the sum of the concentrations of the standards
07 used in calculating linear regression forced through the origin
08 used in calculating linear regression forced through the origin
09 used in calculating linear regression forced through the origin
P9 the record number of the first record in a data file which
describes a peak
R2 the coefficient of the linear term of a regression equation in a
linear regression forced through the origin
R() an array used in regression calculations
T the method number
T$ the name of the method file
T() an array used in regression calculations
V$ an identifier from a method file
V0$ an error message from the data file
X the user's answer to a multiple choice question
37
-------
TABLE 4 (continued)
X$ the user's answer to a Y or N question
Z3 a variable used in regression calculations
ARRAY G
LL
cc
oe
< ^
1
1
0
1
0
•<
1
0
Identifier 1
Identifier 2
Identifier 3
Identifier 4
Identifier 5
> «
Identifier 59
Identifier 60
C
C
C
C
C
bfc
C
C
A
A
A
A
A
C
C
C
C
C
A
A
C
C
A
A
A
A
A
A
A
C
C
C
C
C
C
C
A
A
A
A
A
C
C
C
C
A
A
A
v —
A
C A
c
c
c
c
c.
A
A
A
A
A
A
A
C
C
A
A A
•o -o
•O - "O «-
C = concentration .g "c 5 1
A = area of peak <5 £ « 2
(A (A
•0 £
*- c -o «=
2 8 •£ =
5 »- £
c
c
A
A
C
C
C
C
C
C
c
A
A
A
A
A
i
A
A
V
•a
*- "O
ID £
•a
-------
DENTIF1ERS|
O BE CALIBRATED
CO
VO
yes
TYPE Of FIT
/READ PEAK/
(AREA FROM)
IDATA FILE \
(READ 7
CONC. /
:ROM PATT.I
FILE V
-4
/ NEXT\
--^IDENTIFIER >
FOB NO.\
OF \
IS/
/
IDENTIFIERS
I—
/ NEXT\
'lDENTIFIER\
/PLACE CAL./
/ INFO INTO i
I METHOD I
\FILE
/
/NEXT \
L_ /IDENTIFIER^
CHAIN
GCOO
Figure 6. Flowchart of Program GC04.
-------
G-fl-S C-H-R-0-tt-ft-HHHHH>-H-Y A-U-T-0-M-A-T-HHI S-Y-S-T-E-M
7/20/1979 PAGE 1
PROGRAM LISTING FOR GC04
G-A-S C-H-R-;" (Y OR N)'5
0355 ON ERR THEN GOTO 0365
0360 INPUT " ",X*
0365 ON ERR THEN STOP
0370 IF X*C1,1]='Y' THEN LET Fm=l
0380 NEXT I
0390 REN
0400 REH PRINT INSTRUCTIONS FOR ENTERING DATA
0410 PRINT
0420 PRINT "ENTER THE FOLLOWING CALIBRATION INFORMATION."
0440 PRINT 'TYPE 'END' AS AN INJECTION ID TO TERMINATE THE LIST.*
0450 LET 15=0
0450 REH
0470 REH OPEN SELECTED DATA FILE
0480 LET 15=15+1
0490 IF I5<16 THEN GOTO 0540
0500 PRINT
0510 PRINT "<7X7>YOU HAVE USED FIFTEEN CALIBRATION STANDARDS, WHICH I
* S THE LIHIT'
0520 PRINT ' FOR THIS PROGRAM.'
0530 GOTO 1230
0540 PRINT
0545 ON ERR THEN GOTO 0555
0550 INPUT 'INJECTION ID FOR CALIBRATION STANDARD? 'iD2*
0555 ON ERR THEN STOP
0560 IF D2*="END" THEN GOTO 1230
0570 IF LEN(D2$)=8 THEN GOTO 0610
0580 PRINT
0590 PRINT •<7X7>";D2$?' IS NOT A VALID INJECTION ID NUMBER."
0600 GOTO 0540
0610 LET D3$='GC",D2t
0620 ON ERR THEN GOTO 0640
0630 RENAME D3$,D3$
0640 ON ERR THEN STOP
0650 IF SYS(7)O-48 THEN GOTO 0680
0660 DELAY =1
0670 GOTO 0620
0680 IF SYS(7)=-9 THEN GOTO 0720
0690 PRINT
0700 PRINT "<7X7>THERE IS NO EXISTING DATA FOR INJECTION ID '5D2*;"."
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-ft-S C^-0-fHKHHHHHVH-Y A-tHHHHH-HHH S-Y-S-T-E-rt
7/20/1979 PAGE 3
PROGRAM LISTING FOR GC04
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0710 GOTO 0540
0720 ON ERR THEN GOTO 0760
0730 OPEN FILEC3,OLD3$,31
0740 ON ERR THEN STOP
0750 GOTO 0810
0760 ON ERR THEN STOP
0770 DELAY =1
0780 GOTO 0720
0790 REH
0800 REH CHECK DATA FILE USABILITY FLAG
0810 READ FILEC3,13,J
0820 IF J=l THEN GOTO 0900
0830 PRINT
0840 IF J=2 THEN PRINT m<7X7>",m\m CANNOT BE USED BECAUSE THE REPOR
* T DID NOT HAVE A TOTAL AREA."
0850 IF J=3 THEN PRINT "<7X7>";D2$!" CANNOT BE USED BECAUSE THE REPOR
* T HAS IN THE URONG FORMAT.*
0860 CLOSE FILEC3J
0870 GOTO 0540
0880 REH
0890 REH PRINT ANY ERROR MESSAGES FOUND IN THE DATA FILE
0900LETP9=2
0910 READ FILE[3,P91,VO$
0920 IF VOttl.7]O"MESSAGE" THEN GOTO 1001
0930 PRINT
0940 PRINT "THE FOLLOWING MESSAGE HAS PART OF THE REPORT FOR"
0950 PRINT ' INJECTION '!D2$!": "JVO»5V
0960 PRINT
0970 LET P9=P9+1
0980 GOTO 0910
0990 REH
1000 REH OPEN CONCENTRATION PATTERN FILE
1001 ON ERR THEN GOTO 1003
1002 INPUT • CONCENTRATION PATTERN FOR STANDARD? ",A8$
1003 ON ERR THEN STOP
1004 LET A7=POS(A9$,A8$,1>
1005 IF A7OO THEN GOTO 1008
1006 PRINT "<7X7> ";A8*;" IS NOT A VALID LETTER."
1007 GOTO 1001
1008 LET Af*=«,"000"
1009 LET A6*riO-LEN(STR$(A7)),9]=STR$ THERE IS NO EXISTING PATTERN NAMED ";A8$;".'
1015 GOTO 1001
1016 ON ERR THEN GOTO 1020
1017 OPEN FIL£[7,0],A6M
1018 ON ERR THEN STOP
1019 GOTO 1026
1020 ON ERR THEN STOP
1021 DELAY =1
1022 GOTO 1016
1024 REM
1025 REH GATHER CALIBRATION DATA
1026 LET P9=P9+2
1027 FOR 1=1 TO F
1030 IF FmOl THEN GOTO 1190
1040 READ FIL£[4,3tI-l],V*
1041 IF V$O'99999" THEN GOTO 1060
1042 LET Fm=0
1043 GOTO 1190
1060 READ FILE[7,I].GU.2*I5-1]
1070 LET I2=P9
1080 READ FILE[3,I2LG$,H»,B.C
1090 IF EOF(3) THEN GOTO 1130
1100 IF G*=V* THEN IF CO-9999 THEN GOTO 1180
1110 LET 12=12+1
1120 GOTO 1080
1130 PRINT
1140 PRINT "<7X7>THE REPORT FOR INJECTION -,V2to' DOES NOT INCLUDE
* AN AREA FOR "5W."
1150 PRINT "THEREFORE, ";D2$5" CANNOT BE USED IN THIS CALIBRATION.'
1160 CLOSE FILEtt]
1165 CLOSE FILEm
1170 GOTO 0540
1180 LET GCI,2*I5]=C
1190 NEXT I
1200 CLOSE FILEfS]
1201 CLOSE FILEI7J
1210 LET I«=I$,D2$
1220 GOTO 0480
1230 LET 15=15-1
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
ro
G-A-S C-H-R-£Hf-A-THHHHH»-H-Y A-U-T-0-H-A-T-I-Q-N S-Y-S-T-E-M
7/20/1979 PAGE 5
PROGRAM LISTING FOR GC04
1234567891123456789212345678931234567894123456789512345678961234567897
0 0 0 0 0 0 0
1240 IF I5X> THEN GOTO 1310
1260 PRINT
1270 PRINT '<7X7>BECAUSE NO STANDARDS WERE PROVIDED, NO CALIBRATION H
* AS BEEN DONE."
1280 GOTO 3000
1290 REH ----
1300 REM CREATE DATE OF CALIBRATION
1310 LET D4$='00/00/00"
1320 LET D4$r3-LEN(STR*(SYS(2)»,23=STR$(SYS(2»
1330 LET M*[6-LEN1STRS
1350 REH ----------
1360 REM SELECT TYPE OF FIT
1370 PRINT
1380 PRINT "HERE ARE THE TYPES OF CALIBRATION CURVE FITTING:'
1390 PRINT
1400 PRINT ' 1. LINEAR REGRESSION"
1410 PRINT • 2. 6UADRATIC REGRESSION0
H20 PRINT " 3. LINEAR INTERPOLATION EXTENDED TO THE ORIGIN"
1430 PRINT ' 4. LINEAR REGRESSION FORCED THROUGH THE ORIGIN"
1440 PRINT
1445 ON ERR THEN GOTO 1455
1450 INPUT 'WHICH TYPE DO YOU WANT TO USE? (1, 2, 3, OR 4) %X
1455 ON ERR THEN STOP
1460 IF X=l THEN IF I5>2 THEN GOTO 1500
1465 IF X=2 THEN IF I5>3 THEN GOTO 1500
1470 IF X=3 THEN GOTO 1500
1475 IF X=4 THEN IF I5>2 THEN GOTO 1500
1480 PRINT '<7X7>YOU HAVE NOT USED ENOUGH STANDARDS FOR THIS FIT."
1490 GOTO 1370
1500 ON X THEN GOTO 1890, 1890, 1560, 2650
1510 PRINT
1520 PRINT "<7X7>";X!'IS NOT A VALID TYPE NUMBER."
1530 GOTO 1370
1540 REN --
1550 REN LINEAR INTERPOLATION
1560 FOR 1=1 TO F
1570 IF FCI301 THEN GOTO 1830
1590 REH COPY STWfflARDS TO SMALLER ARRAY
1600 FOR 12=1 TO 30
1610 LETG2CI2}=GfI,I23
G-A-S C-H-R-0-M-A-T-O-G-R-A-P-H-Y A-U-HHHK-I-O-N S-Y-S-T-E-H
7/20/1979 PAGE 6
PROGRAM LISTING FOR GC04
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1620 (€XT 12
1630 REH
1440 REN PUT STANDARDS IN ORDER BY AREA
1645 LET I2*=I$
1650 FOR 13=15-1 TO 1 STEP -1
1660 FOR 12=1 TO 13
1670 IF G2[2*I2JCG2[2*(12+1)3 THEN GOTO 1770
1680 LET D2=G2[2*I2-n
1690 LET D3=G2t2*I23
1700 LET D2*=I2tt8*I2-7,8*123
1710 LET G2[2*I2-13=G2[2*I2*13
1720 LET G2C2«I23=G2I2*I2+23
1730 LET I2*[8*I2-7,8*I23=I2*[8*fI2+l>-7,8*(I2+l>3
1740 LET G2[2*I2+13=D2
1750 LET G2C2*I2+23=03
1760 LET I2$[8*fI2+l}-7,8*(I2+m=D2$
1770 NEXT 12
1780 NEXT 13
1790 REM
1800 REN PUT STANDARDS INTO METHOD FILE
1810 NAT WRITE FILE[4,3*I+1LG2
1820 WRITE FIL£C4,3*I],D4$,I2I,X,99999,99999,99999,0
1830 NEXT I
1840 PRINT
1850 PRINT 'METHOD '5T*[3,63JH HAS BEEN CALIBRATED.'
1860 GOTO 3000
1870 REH
1880 REM NORMAL FIRST AND SECOND DEGREE RECESSION
1890 FOR 1=1 TO F
1900 IF FCI3O1 THEN GOTO 2590
1910 REH
1920 REH PERFORM REGRESSION
1930 MAT R=2ER
1940 MAT T=ZER
1950 MAT A=ZER
1960 LET AC13=I5
1970 FOR 12=1 TO 15
1980 FOR 13=2 TO 2«+l
1990 LET ACI33=A[I33+G[I,I2*23A(I3-1)
2000 f£XT 13
2010 FOR 13=1 TO X+l
2020 LET RCI3,X+23=TtI33+G[I,I2f2-13*GCI,I2*23A(I3-n
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-fl-S C-fHWHHJ-THMr-R-fl-P-H-y A-U-HHJ-A-M-0-N
7/20/1979
PROGRAM LISTING FOR GC04
S-Y-S-r-E-M G-A-S C-*HMHHK-0-G-R-A-P-H-Y A-U-HHHHT-I-O-N S-Y-S-T-E-H
PAGE 7 7/24/1979 PAGE 8
PROGRAM LISTING FOR GC04
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
2030 LET T[I3]=T[I3]+GCI,I2«2-1]*GCI,I2*2]A(I3-1i
2040 NEXT 13
2050 LET TCX+2]=T[X+2]+G[M2*2-llA2
2060 NEXT 12
2070 FOR 12=1 TO X+l
2080 FOR 13=1 TO X+l
2090 LETR[I2,I31=AtI2+I3-l]
2100 NEXT 13
2110 NEXT 12
2120 FOR 12=1 TO X+l
2130 FOR 13=12 TO X+l
2140 IF RtI3,I2]OO THEN GOTO 2210
2150 NEXT 13
2160 READ FILEt4,3*I-lLV$
2170 PRINT
2180 PRINT "<7X7>THERE IS NO UNIQUE SOLUTION FOR THE CALIBRATION
* EQUATION FOR ";V»5"."
2190 PRINT "THEREFORE, *;V$;" HAS NOT BEEN CALIBRATED."
4^ 2200 GOTO 2590
w 2210 FOR 14=1 TO X+l
2220 LET D=R[I2,I4]
2230 LETR[I2,I4]=RCI3.I4]
2240 LET RCI3,I4]=D
2250 NEXT 14
2260 LET Z3=1/RCI2,I2]
2270 FOR 14=1 TO X+2
2280 LET RCI2,I4]=Z3iRU2,I4]
2290 NEXT 14
2300 FOR 14=1 TO X+l
2310 IF 14=12 THEN GOTO 2360
2320 LET Z3=-1«R£I4,I2]
2330 FOR 16=1 TO X+2
2340 LETRU4.I6>RU4,I6]+Z3*RU2.I6]
2350 NEXT 16
2360 NEXT 14
2370 NEXT 12
2380 REH
2390 REH CALCULATE FITTING ERROR
2400 LET J5=0
2410 LET J6=0
2420 FOR 12=1 TO 15
2430 LET J4=R[1,X+2J+GII,I2*2J*R[2, X+2J
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
2440 IF X=2 THEN LET J4=J4+RC3,X+2]tftM2*2r2
2450 LET J5=J5+(GCI,I2*2-1KJ4)A2
2460 LET J6=U6+GtI,I2*2-l]
2470 NEXT 12
2480 LET J3=SQR{J5/U5-2))/X+2:i.R[3,X+2LJ3
2590NEXTI
2600 PRINT
2610 PRINT 'METHOD ';Ti[3,6];" HAS BEEN CALIBRATED."
2620 GOTO 3000
2630 REH
2640 REH LINEAR REGRESSION FORCED THROUGH THE ORIGIN
2650 FOR 1=1 TO F
2660 L£TJ7=0
2670 LET J8=0
2680 LET J9=0
2690 IF FU1O1 THEN GOTO 2950
2700 FOR 12=1 TO IS
2710 LET J7=J7+G[M2«2-13*G[1,12*21
2720 LET J8=J8+GH, 12*2^2
2730 LET J9=J9+GtM2*2-n
2740 NEXT 12
2750 LETR2=J7/J8
2760 REM
2770 REM CALCULATE FITTING ERROR
2780 LET J5=0
2790 LET J6=0
2800 FOR 12=1 TO 15
2810 LET J5=J5+(GEI, I2»2-1]H}[I, I2*2HR2)A2
2820 LET J6=J6+GU,I2t2-l]
2830 NEXT 12
2840 LET J3=S8R(J5/(I5-2))/(J6/I5)
2850 LET J3=J3»100
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-A-S C-H-RHHHK-(HHH»-P-H-Y A4K-0-H-A-T-I-0-N S-Y-S-T-E-fl
7/20/1979 PAGE 9
PROGRAM LISTING FOR GC04
G-A-S C-H-R-(HHK-0-G-R-A-P-H-Y A4J-T-0-W-A-T-I-0-N S-Y-S-T-£-H
7/20/1979 PAGE 10
SYMBOL TABLE FOR GC04
1234567891123456789212345678931234567894J23456789512345678961234567897 SYMBOL REFERENCES
0000000
REM
REN COPY STANDARDS INTO SMALLER ARRAY
FOR 12=1 TO 30
2860
2870
2880
2890
2900
2910
2920
2930
2940
2950
2960
2970
2980
2990
3000
LETG2tI2]=G£I,I23
NEXT 12
REM
REM PUT DATA INTO METHOD FILE
MAT WRITE FILEC4.3*I*1],G2
MUTE FILE[4,3«I]>D4*,I*.X,0,R2,0,vJ3
NEXT I
PRINT
PRINT 'METHOD "5T«3,6];' HAS BEEN CALIBRATED.*
JEM
REM RETURN TO MASTER CONTROL
3020
-p.
-fa.
ON ERR THEN GOTO
3010 CLOSE FILEI33
3020 ON ERR THEN GOTO 3040
3030 CLOSE FILEm
3040 ON ERR THEN STOP
3050NOESC
3060 CHAIN 'GCOO-
1234567891123456789212345678931234567894123456789512345678961234567897
0 0 0 00 0 0
0170 0200
0230 0180
0242 0237
0300 0250
0365 0355
0380 0340
0410 0290
0480 1220
0540 0490 0600 0710 0870 1170
0555 0545
0610 0570
0620 0670
0640 0620
0680 0650
0720 0680 0780
0760 0720
0810 0750
0900 0820
0910 0980
1001 0920 1007 1015
1003 1001
1008 1005
1012 1010
1016 1013 1022
1020 1016
1026 1019
1060 1041
1080 1120
1130 1090
1180 1100
1190 1030 1043
1230 0530 0560
1310 1240
1370 1490 1530
1455 1445
1500 1460 1465 1470 1475
1560 1500
1770 1670
1830 1570
1890 1500
2210 2140
2360 2310
2590 1900 2200
2650 1500
2950 2690
-------
en
ini-a fc-n-n~u~n~H-i-vu n H i 'n T M-u-i~u-n~H-|-i-irH ;
7/20/1979
SYMBOL TABLE FOR GC04
SYMBOL REFERENCES
3000
3020
3040
A
A6t
A7
A8t
A9I
AC
B
C
D
D2
D2$
D3
03$
D4»
FLI3
RI7
Ft
G$
AX
62
G2I
G[
H$
I
I*
12
12*
0080 1280
3000
3020
1950
0105 1008
1004 1005
0105 1002
0105 0106
0090 1960
1080
1080 1100
2220 2240
1680 1740
0100 0550
1140 1150
1690 1750
0100 0610
0100 1310
0120 0150
0730 0810
0160 0165
2580 2930
1017 1060
0100 0270
At 1A
0110
0100 1080
4 f)4 A 1C*TA
1810 2570
0100 1610
*wwv
2890
0100 1060
2450 2460
0100 1080
0260 0270
1042 1060
1890 1900
2460 2530
2810 2820
0100 1210
1070 1080
1700 1710
2020 2030
2220 2230
2440 2450
2730 2740
0100 1645
1860 2620
1009 1011
1009
1004 1006
1004
1990 2090
1180
0560 0570
1210 1700
0630 0730
1320 1330
0170 0190
0860 0910
0166 0170
2940
1165 1201
0370 1030
1100
4WW
2930
1670 1680
1180 1610
2530 2710
0280 0320
1180 1190
1990 2020
2570 2580
2890 2930
1645 2580
1110 1600
1720 1730
2050 2060
2260 2280
2460 2470
2800 2810
1700 1730
1017
1014
0590 0610
1760
1340 1820
0260 0320
1080 1160
0330 1040
3030
1042 1570
1690 1710
1990 2020
2720 2730
0330 0370
1560 1570
2030 2050
2590 2650
2940 2950
2940
1610 1620
1740 1750
2070 2090
2310 2320
2520 2530
2820 2830
1760 1820
0700 0840
2580 2940
1027 1560
1200 3010
1810 1820
1900 2690
1720 1740
2030 2050
2810 2820
0380 1027
1610 1810
2160 2430
2690 2710
1660 1670
1760 1770
2110 2120
2340 2370
2540 2700
2880 2890
0850
1890
2160
1750
2430
2890
1030
1820
2440
2720
1680
1970
2130
2420
2710
2900
&-T-»-i-t-n U-H-O L.-n-n-u-n-H-i-u-o-n-H-r-n-T H-u-i-u-n-8-l-i-u-H a-Y-b-l-t-n
PAGE 11 7/20/1979 PAGE 12
SYMBOL TABLE FOR GC04
SYMBOL REFERENCES
0950
2650
2570
2530
2440
1040
1830
2450
2730
1690
1990
2140
2430
2720
13
14
15
16
J
J3
J4
J5
J6
J7
J8
J9
P9
R2
R[
T
I
T$
tr
1 1>
V0$
X
x$
Z3
1650
2080
2210
2320
0450
1650
2330
0810
2480
2430
2400
2410
2660
2670
2680
0900
2750
0090
2340
1940
»* "V
0100
2180
fcA WV
0090
1450
2020
2430
0100
2260
1660 1780
2090 2100
2220 2230
2340 2360
0480 0490
1960 1970
2340 2350
0820 0840
2490 2580
2440 2450
2450 2480
2460 2480
2710 2750
2720 2750
2730
0910 0970
2810 2940
2020 2090
2430 2440
0160 0166
2020 2030
JvVAV AVWV
0170 0330
2190
0910 0920
1460 1465
2050 2070
2440 2580
0240 0250
2280 2320
1980 1990 2000
2130 2140 2150
2240 2250 2270
1060 1180 1230
2420 2480 2700
0850
2840 2850 2940
2780 2810 2840
2790 2820 2840
1026 1070
2140 2220 2230
2580
0235 1008 1850
0340 0350 1040
0950
1470 1475 1500
2080 2120 2130
2940
0360 0370
2340
2010 2020 2030 2040
2230 2240
2280 2290 2300 2310
1240 1460 1465 1475
2800 2840
2240 2260 2280 2320
2610 2970
1041 1100 1140 2160
1520 1820 1980 2010
2210 2270 2300 2330
-------
SECTION 7
PROGRAM GC05 - LIQUID/LIQUID EXTRACTION AND DIRECT
AQUEOUS INJECTION CALIBRATION
GC05 is the program which performs calibration for standards prepared by
the liquid/liquid extraction and direct aqueous injection methods. It is
essentially the same as program GC04. The only difference is that in
addition to asking the user for the concentration of each compound, this
program also asks for the injection volume of each standard. It then
multiplies the prepared concentration (in micrograms per liter) times the
injection volume (in microliters) times 1000 to get the mass (in nanograms)
of each compound. Calibration is then done on the basis of mass.
One additional symbol is used in GC05. It is Z, the volume of the
injection.
46
-------
G-A-S C-»HHHHK-0--H-Y A-U-HHHK-I-O-N S-Y-S-T-E-fl G-A-S C4HMHHKHHHHHHf-Y ft-U-THHHK-HHf S-Y-S-T-E-H
7/20/1979 PAGE 1 7/20/1979 PflGE 2
PROGRAM LISTING FDR GC05 PROGRAH LISTING FOR GC05
1234567891123456789212345&78931234567894123456789512345678961234567897
0000000
0010 REH +=+=*=4=+=4=+=*=+s+=+=+=+=+e+=f=+ct=f=4.at=1
0380 NEXT I
0390 REH
0400 REN PRINT INSTRUCTIONS FOR ENTERING DATA
0410 PRINT
0420 PRINT 'ENTER THE FOLLOWING CALIBRATION INFORMATION.'
0440 PRINT "TYPE 'END' AS AN INJECTION ID TO TERMINATE THE LIST.'
0450 LET 15=0
0440 REN
0470 REH OPEN SELECTED DATA FILE
0480 LET 15=15+1
0490 IF KC16 THEN GOTO 0540
0500 PRINT
0510 PRINT "<7X7>YOU HAVE USED FIFTEEN CALIBRATION STANDARDS, WHICH I
« S THE LIMIT"
0520 PRINT" FOR THIS PROGRAH.'
0530 GOTO 1230
0540 PRINT
0545 ON ERR THEN GOTO 0555
0550 INPUT 'INJECTION ID FOR CALIBRATION STANDARD? *,D2»
0555 ON ERR THEN STOP
0560 IF D2*="END" THEN GOTO 1230
0570 IF LEN(D2*)=8 THEN GOTO 0610
0580 PRINT
0590 PRINT '<7X7>';D2»;' IS NOT A MftLID INJECTION ID NUMBER."
0600 GOTO 0540
0610 LET D3*="GC",D2*
0620 ON ERR THEN GOTO 0640
0630 RENAME D3$,D3»
0640 ON ERR THEN STOP
0650 IF SYS(7)O-48 THEN GOTO 0680
0660 DELAY =1
0670 GOTO 0620
0680 IF SYS(7)=-9 THEN GOTO 0720
0690 PRINT
0700 PRINT '<7X7>THERE IS NO EXISTING DATA FOR INJECTION ID '?D2t!".'
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-A-S C-
7/24/1979
HHHMf-Y A-U-HHHH-I-0-N S-Y-S-T-€-« G-A-S C-H-IHHHhUHrR-ft-f-H-Y A-U-T-0-fl-A-T-I-O-N S-Y-S-T-E-fl
PflGE 3 7/24/1979 PAGE 4
PROGRAM LISTING FDR 6C05 PROGRAM LISTING FOR GC05
.P.
os
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0710 GOTO 0540
0720 ON ERR THEN GOTO 0760
0730 OPEN FILEC3,0],D3*,31
0740 ON ERR THEN STOP
0750 GOTO 0810
0760 ON ERR THEN STOP
0770 BELAY =1
0780 GOTO 0720
0790 REN -
0800 REN CHECK DATA FILE USABILITY FLAG
0610 READ FILER, H,J
0820 IF J=l THEN COTO 0900
0830 PRINT
0840 IF ^2 THEN PRINT "OXT^IE*; * CANNOT BE USED BECAUSE THE REPOR
* T DID NOT HAW A TOTAL AREA.'
0850 IF J=3 THEN PRINT 'OX7>";D2*;' CANNOT BE USED BECAUSE THE REPOR
* T MAS IN THE WONG FORMAT."
0860 CLOSE FILEC3]
0870 GOTO 0540
0880 REH -
0890 REN PRINT ANY ERROR MESSAGES FOUND IN THE DATA FILE
0900 LET P9=2
0910 READ FILE[3,P9LVO$
0920 IF VO*C1,7JO1CSSASE' THEN GOTO 0992
0930 PRINT
0940 PRINT 'THE FOLLOWING MESSAGE HAS PART OF THE REPORT FOR*
0950 PRINT' INJECTION "JD2I; "i ';VO$;V
0960 PRINT
0970 LET P9=P9+1
0980 GOTO 0910
0990 REH --
.0991 REM OPEN CONCENTRATION PATTERN FILE
0992 ON ERR THEN GOTO 0994
0993 INPUT ' CONCENTRATION PATTERN FOR STANDARD? ".Aft
0994 ON ERR THEN STOP
0995 LET A7=POS(A9$,A»,1)
0996 IF A7OO THEN GOTO 0999
0997 PRINT 'C7X7> '"SAW;"' IS NOT A VALID LETTER."
0998 GOTO 0992
0999 LET A6$=T$,"OW
1000 LET A6$[10-tEN(STR$(A7)J,9]=STR$(A7)
1001 ON ERR THEN GOTO 1003
1234567891123456789212345678931234567894123456789512345678961234567897
00 0 0 0 0 0
1002 RENAME A6S.A6*
1003 ON ERR THEN STOP
1004 IF SYS(7)=^9 THEN GOTO 1007
1005 PRINT "<7X7> THERE IS NO EXISTING PATTERN NAMED "t'AWJ". •
1006 GOTO 0992
1007 ON ERR THEN GOTO 1011
1008 OPEN FIL£E7,OLA6M
1009 ON ERR THEN STOP
1010 GOTO 1020
1011 ON ERR THEN STOP
1012 DELAY -1
1013 GOTO 1007
1015 REH
1016 REN GATHER CALIBRATION DATA
1020 ON ERR THEN GOTO 1022
1021 INPUT ' INJECTION VOLUME IN HICROLITERS? ",Z
1022 ON ERR THEN STOP
1023 LET P9=P9+2
1024 FOR 1=1 TO F
1030 IF FmOl THEN GOTO 1190
1040 READ FILEE4,3fMJ,V$
1041 IF VK>"99999' THEN GOTO 1060
1042 LET FC13=0
1043 GOTO 1190
1060 READFIL£[7,I],G[I,2«5-1]
1065 LET GCI,2fI5-l]=GCI»2*I5-l]*Z*1000
1070 LET I2=P9
1080 READ FILE[3,I2],G$,H$,B,C
1090 IF EOF(3) THEN GOTO 1130
1100 IF G$=Vi THEN IF CO-9999 THEN GOTO 1180
1110 LET 12=12+1
1120 GOTO 1080
1130 PRINT
1140 PRINT "OX7>THE REPORT FOR INJECTION ';D2$r DOES NOT INCLUDE
* AN AREA FOR *;V$;V
1150 PRINT •THEREFORE, MJ2*;" CANNOT BE USED IN THIS CALIBRATION."
1160 CLOSE FIL£[3]
1165 CLOSE FILEE7]
1170 GOTO 0540
1180 LET G[I,2*I5]=€
1190 NEXT I
1200 CLOSE FILH3]
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-rfhS C^HHHH-T^HHHH)^f•Y A-U-T-O-H-A-T-I-O-tl S-Y-S-T-E-H G-A-S C-HHMhH-A-THHHHHHH' A-U-T-0-H-A-T-I-O-N S-Y-S-T-E-H
7/24/1979 PAGE 5 7/24/1979 PAGE 6
PROGRAM LISTING FOR G005 PROGRAM LISTING FOR GC05
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1201 CLOSE FILEm
1210 LET I$=It,D»
1220 GOTO 0480
1230 LET 15=15-1
1240 IF 1550 THEN GOTO 1310
1260 PRINT
1270 PRINT -<7X7>BECAUSE NO STANDARDS HERE PROVIDED, NO CALIBRATION H
* AS BEEN DONE.'
1280 GOTO 3000
1290 REH
1900 RBI CREATE DATE OF CALIBRATION
1310 LET D4$='00/00/00'
1320 LET D4$C3-LEN(STR$(SYS<2))),2]=STR$(SYS(2))
1330 LET D4$[6-LEN(STfW(SYS(l))),5]=STR$(SYS(l))
1340 LET D4$[9-L£N(STR$(SYS(3)-1900)),8]=STR$(SYS(3)-1900)
1350 REN
1360 REN SELECT TYPE OF FIT
1370 PRINT
^ 1380 PRINT "HERE ARE DC TYPES OF CALIBRATION CURVE FITTING: •
S 1390 PRINT
1400 PRINT ' 1. LINEAR REGRESSION*
1410 PRINT- 2. QUADRATIC REGRESSION-
1420 PRINT ' 3. LINEAR INTERPOLATION EXTENDED TO THE ORIGIN"
1430 PRINT • 4. LINEAR REGRESSION FORCED TTOOUGH THE ORIGIN'
1440 PRINT
1445 ON ERR THEN GOTO 1455
1450 INPUT "WHICH TYPE 00 YOU WANT TO USE? (1, 2, 3, OR 4) ",X
1455 ON ERR THEN STOP
1460 IF X=l THEN IF I5>2 THEN GOTO 1500
1465 IF X=2 THEN IF I5>3 THEN GOTO 1500
1470 IF X=3 THEN GOTO 1500
1475 IF X=4 THEN IF I5>2 THEN GOTO 1500
1480 PRINT -<7X7>YOU HN€ NOT USED ENOUGH STAMMRDS FOR THIS FIT."
1490 GOTO 1370
1500 ON X THEN GOTO 1890. 1890, 1560, 2650
1510 PRINT
1520 PRINT "<7X7>'5X!'IS NOT A VALID TYPE NUMBER.'
1530 GOTO 1370
1540 REN
1550 REN LINEAR INTERPOLATION
1560 FOR 1=1 TO F
1570 IF FCI1O1 THEN GOTO 1830
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1580 REH
1590 REH COPY STANDARDS TO SMALLER ARRAY
1600 FOR 12=1 TO 30
1610 LET G2[I2]=G[I,I21
1620 NEXT 12
1630 REH
REH PUT STANDARDS IN ORDER BY AREA
1640
1645
1650
1660
1690
1700
1710
1720
1730
1740
1750
1760
1770
1780
1790
1800
1810
1820
LET I2$=I$
FOR 13=15-1 TO 1 STEP -1
FOR 12=1 TO 13
IF G2[2fI2KG2[2*(I2+l>] THEN GOTO 1770
LET D2=G2C2*I2-1]
LET D3=G2t2*I23
LET D2$=I2$£8*I2-7,8*I2]
LET G2t2*I2-l]=G2C2*I2+lJ
LET G2[2fI2]=G2[2*I2+2]
LET I2H8*I2-7,8«I2]=I2$[8t<12+1)-7,8*(12+1)]
LET G2E2*I2+1]=D2
LET G2[2*I2+2]=D3
LET I2tt8*(I2+l)-7,8*(I2+in=D2f
NEXT 12
NEXT 13
REH
REH PUT STANDARDS INTO HETHOD FILE
HAS BEEN CALIBRATED.'
HAT WRITE FILE[4,3*I+11,G2
WRITE FILE[4,3*ILD4$,I2$,X,99999,99999,99999,0
1830 NEXT I
1840 PRINT
1850 PRINT "HETHOD ";T$[3,6];'
1860 GOTO 3000
1870 REH
1880 REH NORNAL FIRST AND SECOND DEGREE RECESSION
1890 FOR 1=1 TO F
1900 IF FmOl THEN GOTO 2590
1910 REH
1920 REH PERFORM REGRESSION
1930 HAT R=ZER
1940 HAT T=ZER
1950 HAT A=ZER
1960 LET Am=I5
1970 FOR 12=1 TO 15
1980 FOR 13=2 TO 2*X+1
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
-------
G-A-S C-HHMHHK-0-G-R-A-P-H-Y A4J-T-0-H-A-T-I-0-N
7/20/1979
PROGRAM LISTING FOR GC05
S-Y-S-T-E-rt G-fr-S C-H-R-CHHK-0-G-R-A-P-H-Y A-U-T-0-fl-A-T-I-O-N S-Y-S-T-E-H
PACE 7 7/20/1979 PAGE 8
PROGRAM LISTING FOR GC05
VI
o
123*567891123456789212345678931234567894123456789512345678961234567897
0000000
1990 LET AU33=fi[J3J+
2030 LET T[I3>T[I3]*Gri,I2»2-n*G[I,I2*2r(I3-lJ
2040 ICXT 13
2050 LET TCX+2MCX+2J+GCI, 12*2-13*2
2060 NEXT 12
2070 FOR 12=1 TO X+l
2080 FOR 13=1 TO X+l
2090 LETR£I2,I3]=ACI2*I3-1]
2100 NEXT 13
2110 NEXT 12
2120 FOR 12=1 TO X+l
2130 FOR 13=12 TO X+l
2140 IF RII3.I2JOO THEN GOTO 2210
2150 NEXT 13
2160 READ FILH4.3H-1LV*
2170 PRINT
2180 PRINT "OX7>THERE IS NO UNIQUE SOLUTION FOR TIE CALIBRATION
» EQUflTION FOR "W$?V
2190 PRINT 'THEREFORE, "JW HAS NOT BEEN CALIBRATED."
2200 GOTO 2590
2210 FDR 14=1 TO X+l
2220 LET D=RH2,I4]
2230 LET Rn2,I«=RiI3,I4]
2240 LET RI13,143=0
2250 NEXT 14
2260 LET Z3=1/R[12,I21
2270 FOR 14=1 TOX+2
2280 LET Rri2,I4]=Z3*R[12,14]
2290 NEXT 14
2300 FOR 14=1 TO X+l
2310 IF 14=12 THEN GOTO 2360
2320 LET Z3=-l*RtI4,I2J
2330 FOR 16=1 TO X+2
2340 LET RIH, I6MCI4. !4HZ3*R[I2,161
2350 NEXT 16
2360 NEXT 14
2370 NEXT 12
2390 REH
2390 REK CALCULATE FIHING ERROR
123456789112345678921234567893123456789412345678951234S678961234567897
0000000
2400 LET J5=0
2410 LET J6=0
2420 FOR 12=1 TO 15
2430 LET J4=R[l,X+2]+GIM2*2]*R[2,X+2]
2440 IF X=2 THEN LET J4=g4+RC3,X+2I»G[M2»2JA2
2450 LET J5=J5+lGtI,I2t2-l]-J4)A2
2460 LET J6=J6+GCI,12*2-1J
2470 NEXT 12
2480 LET tO=SQR(J5/(I5-2))/(J6/I5)
2490 LET J3=J3*100
2500 REH
2510 RED COPY STAMMRDS INTO SMALLER ARRAY
2520 FOR 12=1 TO 30
2530 LET G2CI23=G[I,I21
2540 NEXT 12
2550 REH
2560 REH PUT STANDARDS INTO NETHOD FILE
2570 NftT WITH FILEt4,3*I+lLG2
2580 HRITE FILE[4,3*I],D4»,I*,X,Rn,X*2].R[2>X+2],R[3,X*2],J3
2590NEXTI
2600 PRINT
2610 PRIW 'METHOD -TT$[3.Uf • HAS BEEN CALIBRATED."
2620 GOTO 3000
2630 REN
2640 REH LINEAR REGRESSION FORCED THROUGH THE ORIGIN
2650 FOR 1=1 TO F
2660 LET J7=0
2670 LET JB=0
2680 LET J9=0
2690 IF FEIKM THEN GOTO 2950
2700 FOR 12=1 TO 15
2710 LET J7=J7+G[M2*2-1]*G[I,I2*2J
2720 LET J8=J8+GEI,I2*2]A2
2730 LET J9=J9+GH, 12*2-13
2740 NEXT 12
2750 LETR2=J7/J8
2760 REH :
2770 REH CALCULATE FITTING ERROR
2780 LET J5=0
2790 LET J6=0
2800 FOR 12=1 TO 15
2810 LET J5=J5+(G[I,I2«2-1HJ[M2*23*R2)A2
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-A-S CHHHHH»-HHHHH>-H-Y A-U-T-0-M-A-T-I-O-fl S-Y-S-T-E-M G-A-S C4HMHHHHHHHHHH A-U-T-0-rt-A-T-I-O-N S-Y-S-T-E-tf
7/20/1979 PAGE 9 7/20/1979 PAGE 10
PROGRAM LISTING FOR GC05 SYMBOL TABLE FOR GC05
1234567891123456789212345678931234567894123456789512345678961234567897 SYMBOL REFERENCES
0000000
2820 LET J6=J&*G[M2*2-1] WTO 0200
2830 NEXT 12 0230 0180
2840 LET J3=SflRCJ5/(I5-2))/(J6/I5> 0242 0237
2850 LETJ3=J3*100 0300 0250
2860 REH __ 0365 0355
2870 REN COPY STANDARDS INTO SMALLER ARRAY 0380 0340
2880 FOR 12=1 TO 30 0410 0290
2890 LET G2[I23=GtI,I2J 0480 1220
2900 NEXT 12 0540 0490 0600 0710 0870 1170
2910 REN - 0555 0545
2920 REN PUT DATA INTO HETHOD FILE 0610 0570
2930 NAT NRITE FILEC4, 3*1+13, 02 0620 0670
2940 WRITE FILE[4,3*ILD4$,I$,X,0,R2,0,J3 0640 0620
2950 NEXT I 0680 0650
2960 PRINT 0720 0680 0780
2970 PRINT 'METHOD ";T$[3,635" HAS BEEN CALIBRATED.' 0760 0720
2980 REH - 0810 0750
2990 REN RETURN TO MASTER CONTROL 0900 0820
3000 ON ERR THEN GOTO 3020 0910 0980
3010 CLOSE FILEE3J 099? 0920 0998 1006
3020 ON ERR THEN GOTO 3040 0994 0992
3030 CLOSE FILEC73 0999 0996
^ ON^ THE* STOP gg jjoj im
3060 CHAIN TOO- JOH 1007
1022 1020
1060 1041
1080 1120
1130 1090
1180 1100,
1190 1030 1043
1230 0530 0560
1310 1240
1370 1490 1530
1455 1445
1500 1460 1465 1470 1475
1560 1500
1770 1670
1830 1570
1890 1500
2210 2140
2360 2310
1234567891123456789212345678931234567894123456789512345678961234567897 2590 1900 2200
0000000 Z&SO 1500
-------
en
ro
G-A-S C^nHHhHHHHHHH ft-U-T-0-H-ft-T-HHJ S-Y-S-T-E-M G-A-S CHHMH»-ft-THHHHHM*-Y A-trHHHK-I-O-N S-Y-S-T-E-K
7/20/1979 PAGE 11 7/20/1979 PAGE 12
SYMBOL TABLE FOR GC05 SYMBOL TABLE FOR GC05
SYMBOL REFERENCES
1860 2620
1040
1810 1820
SYMBOL REFERENCES
2950 2690
3000 0080 1230
3020 3000
3040 3020
A 1950
A6* 0105 0999 1000 1002 1008
A7 0995 0996 1000
A8» 0105 0993 0995 0997 1005
A9$ 0105 0106 0995
At 0090 1960 1990 2090
B 1080
C 1080 1100 1180
D 2220 2240
02 1680 1740
D» 0100 0550 0560 0570 0590 0610 0700 0840 0850 0950
1140 1150 1210 1700 1760
D3 1690 1750
03* 0100 0610 0630 0730
D4« 0100 1310 1320 1330 1340 1820 2580 2940
F 0120 0150 0170 0190 0260 0320 1024 1560 1890 2650
FLI3 0730 0810 0860 0910 1080 1160 1200 3010
FLU 0160 0165 0166 0170 0330 1040 1810 1820 2160 2570
2580 2930 2940
FLt7 1006 1060 1165 1201 3030
FC 0100 0270 0370 1030 1042 1570 1900 2690
6 0110
G* 0100 1080 1100
62 1810 2570 2930
G2E 0100 1610 1670 1680 1690 1710 1720 1740 1750 2530
2890
G[ 0100 1060 1065 1180 1610 1990 2020 2030 2050 2430
2440 2450 2460 2530 2710 2720 2730 2810 2820 2890
H$ 0100 1080
I 0260 0270 0280 0320 0330 0370 0380 1024 1030
1042 1060 1065 1180 1190 1560 1570
1830 1890 1900 1990 2020 2030 2050 2160 2430 2440
2450 2460 2530 2570 2580 2590 2650 2690 2710 2720
2730 2810 2820 2890 2930 2940 2950
It 0100 1210 1645 2580 2940
12 1070 1080 1110 1600 1610 1620 1660 1670 1680 1690
1700 1710 1720 1730 1740 1750 1760 1770 1970 1990
2020 2030 2050 2060 2070 2090 2110 2120 2130 2140
2220 2230 2260 2280 2310 2320 2340 2370 2420 2430
2440 2450 2460 2470 2520 2530 2540 2700 2710 2720
2730 2740 2800 2810 2820 2830 2880 2890 2900
12$ 0100 1645 1700 1730 1760 1820
13 1650 1660 1780 1980 1990 2000 2010 2020 2030 2040
2080 2090 2100 2130 2140 2150 2230 2240
14 2210 2220 2230 2240 2250 2270 2280 2290 2300 2310
2320 2340 2360
15 0450 0480 0490 1060 1065 1180 1230 1240 1460 1465
1475 1650 1960 1970 2420 2480 2700 2800 2840
16 2330 2340 2350
J 0810 0820 0840 0850
J3 2480 2490 2580 2840 2850 2940
J4 2430 2440 2450
J5 2400 2450 2480 2780 2810 2840
J6 2410 2460 2480 2790 2820 2840
J7 2660 2710 2750
J8 2670 2720 2750
J9 2680 2730
P9 0900 0910 0970 1023 1070
R 1930
R2 2750 2810 2940
RE 0090 2020 2090 2140 2220 2230 2240 2260 2280 2320
2340 2430 2440 2580
T 1940
T$ 0100 0160 0166 0235 0999 1850 2610 2970
Tf 0090 2020 2030 2050
V* 0100 0170 0330 0340 0350 1040 1041 1100 1140 2160
2180 2190
VO* 0090 0910 0920 0950
X 1450 1460 1465 1470 1475 1500 1520 1820 1980 2010
2020 2050 2070 2080 2120 2130 22iO 2270 2300 2330
2430 2440 2580 2940
X* 0100 0240 0250 0360 0370
Z 1021 1065
Z3 2260 2280 2320 2340
-------
SECTION 8
PROGRAM GC06 - CALIBRATION CURVE PLOTTING
GC06 is the program which draws a calibration curve and prints a table
of residuals. It is entered by chaining from the master control program,
GCOO, and it chains back to that program if the escape key is pressed. The
plotting features of this program are written exclusively for a Tektronix
4000 Series Computer Display Terminal, or a Hewlett-Packard 2647 or 2648
terminal in Tektronix compatability mode. However, the program is designed
so that it can print all of the calibration information except the plot
itself on a non-Tektronix terminal.
This program uses a set of general purpose BASIC Tektronix plotting
subroutines which were developed by the Advanced instrumentation Section.
Complete documentation for those subroutines is available from that office.
As GC06 begins, it asks the analyst what type of terminal is being
used. It then asks the user for the number of the method. It checks
whether any such method file exists. The program then opens the method file
and counts the number of identifiers in that file.
Next, the program asks the user for the identifier whose calibration
curve is to be plotted, and it searches the method file for that
identifier. When it finds the appropriate identifier, it reads all of the
calibration data for that identifier from the method file.
Then, on a Tektronix-type terminal, the program clears the screen by
printing "<27><12>" and DELAYing one second to allow the screen to
physically clear. Then it prints the headings for the calibration curve
plot. The program uses subroutine BSCPLT.SR to establish the origin at a
random location within five addressable points of the lower left corner of
the screen. This causes each graph to be drawn in a slightly different
location so that the screen will wear more evenly.
Next, the program uses subroutine BSCAXS.SR four times to draw the four
sides of the box. The axes are then identified.
The subroutine BSCSCL.SR is then used to generate numbers which scale
the horizontal and vertical axes.
Next, the subroutine BSCMKR.SR is used to mark the calibration standards
on the chart. If the type of curve fitting is linear interpolation,
BSCMKR.SR also connects the points with straight line segments. For any of
53
-------
the other types of curve fitting, 6C06 uses subroutine BSCLIN.SR to draw the
curve. The bell is then sounded five times to tell the user that the
drawing is complete. A TINPUT statement then causes GC06 to wait while the
user makes a hard copy of the calibration curve. The program continues when
the user presses the RETURN key or when the sixty seconds allowed for the
TINPUT are over.
Next, the program prints the table of residuals, and it again sounds the
bell five times and waits while the user makes a hard copy.
Finally, if the user wants to produce another graph, the program
branches back to begin again. Otherwise, the program disables the escape
feature and chains back to GCOO.
(
GCOO
GC06
6\
TYPE OF
TERMINAL
IDENTIFIER
/ READ CAL, /
(INFO FROM/
1 METHOD
V FILE
Figure 7. Flowchart of Program GC06.
54
-------
TABLE 5. SYMBOL DEFINITIONS FOR PROGRAM GC06
D4$ the date of calibration
62() the array of prepared concentrations and peak areas
I the control variable for loops
1$ the superstring of injection IDs of standards used
15 the number of identifiers in the method file
J3 the fitting error
K the type of fit
K=l linear regression
K=2 quadratic regression
K=3 linear interpolation
K=4 linear regression forced through the origin
L2 the calculated concentration of a standard
Nl the type of processing and calibration
PI see BSCPLT.SR
Pl$ see BSCPLT.SR
P2 see BSCPLT.SR
P2$ see BSCPLT.SR
P3 see BSCPLT.SR
P3$ see BSCPLT.SR
P4 see BSCPLT.SR
P4$ see BSCPLT.SR
P5 see BSCPLT.SR
P5$ see BSCMKR.SR
55
-------
TABLE 5* (continued)
P6 see BSCPLT.SR
P7 see BSCPLT.SR
P8 see BSCPLT.SR
P9 see BSCPLT.SR
P() see BSCLIN.SR
Ql see BSCAXS.SR
Q2 see BSCAXS.SR
Q3 see BSCAXS.SR and BSCLIN.SR
Q4 see BSCAXS.SR
Q5 see BSCAXS.SR
Q5$ the format of a PRINT USING statement
Q6 see BSCAXS.SR
Q7 see BSCLIN.SR
Q8 see BSCLIN.SR
Q9 see BSCLIN.SR
Q() see BSCLIN.SR
Rl the constant term of the regression equation
R2 the coefficient of the linear term of the regression equation
R3 the coefficient of the quadratic term of the regression equation
S$ the axis identification string
SI see BSCSCL.SR
S2 see BSCSCL.SR
S3 see BSCSCL,.SR
S4 see BSCSCL.SR
56
-------
TABLE 5. (continued)
S5 see BSCSCL.SR
S6 see BSCSCL.SR
S7 see BSCSCL.SR
S() see BSCSCL.SR
T$ the neune of the method file
U$ the name of the analyst
Ul see BSCMKR.SR
U2 see BSCMKR.SR
U3 see BSCMKR.SR
V$ an identifier in a method file
V7$ the identifier to be plotted
X$ the user's answer to a Y or N question
X7 the x-coordinate of a point of the curve
X8 the x-coordinate of the left side of the box
X9 the x-coordinate of the right side of the box
Y8 the y-coordinate of the bottom of the box
Y9 the y-coordinate of the top of the box
Z5 the position of a slash in a string
57
-------
oo
G-fr-S C-H-f-0-H-ft-THMi-R-A-P-frY A-U-T-0-M-A-T-I-Q-N S-Y-S-T-E-M
7/20/1979 PfiGE 1
PROGRAH LISTING FOR GC06
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0010 REN *=+=+=*=+=+=*=+=+=+=+=+=*=*=+=t=+=+=+=+=*=+=+=+=+=+=f=t=+=t
0020 REN + GAS CHROHATOGRAPHY AUTOMATION SYSTEM +
0030 REH + PROGRAM GC06, CALIBRATION CURVE PLOTTING t
0040 REH + BY: J. KOPKE (SHORCC), HflRCH 6, 1979 t
0045 REH + HOST RECENT REVISION: MAY 8, 1979 *
0050 REH *=+=+=+=+=+=f=+s+=f=+=+=+=+=-f=+=+=t=+=-i-=+=+=t=t=f=+=t=t=+=+
0060 REH
0070 OIH D4«8],G2r30},I$[f60]TPC100J,e5«75],QnOO],S$[40J,T«E6]
0080 DIH U$[20LVtt8],V7$r8J,XH3]
0090 PAGE =132
0100 ON ESC THEN GOTO 3130
0110 ESC
0120 PRINT
0121 PRINT 'HERE ARE THE TYPES OF TERMINALS:"
0122 PRINT
0123 PRINT " 1. TEKTRONIX 4000 SERIES'
0124 PRINT ' 2. HEWLETT-PACKARD 2647 OR 2648"
0125 PRINT ' 3. ALL OTHER TERHINALS"
0126 PRINT
0130 ON ERR THEN GOTO 0150
0140 INPUT "WHICH TYPE OF TERMINAL ARE YOU USING? (1, 2, OR 3) ",X
0150 ON ERR THEN STOP
0151 IF X=ABS(INT0 THEN IF X<4 THEN GOTO 0160
0152 PRINT
0153 PRINT "<7X7>";XJ"IS NOT A VALID TYPE NUMBER."
0154 GOTO 0120
0160 IF XO3 THEN GOTO 0210
0170 PRINT
0180 PRINT 'THE PLOTTING FEATURES OF THIS OPTION HILL BE SKIPPED."
0200 GOTO 0260
0210 GOSUB 9905
0220 REH
0230 REH OPEN METHOD FILE
0260 READ FILEE4,1],T$
0270 CLOSE FILEC4]
0280 OPEN FILEC4,OJ.T$,200
0540 REH
0550 REH COUNT IDENTIFIERS IN METHOD FILE
0570 READ FILEC4,3*15-1J,V$
0580 IF EOF(4) THEN GOTO 0610
0590 LET I5=I5f1
G-A-S C-H-R-CHHHT-0-G-R-A-P-H-Y A4K-04HK-I-0-N S-Y-S-T-£-H
7/20/1979 PAGE 2
PROGRAH LISTING FOR GC06
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0600 GOTO 0570
0610 LET 15=15-1
0620 REM
0630 REH INPUT IDENTIFIER TO BE PLOTTED
0640 PRINT
0645 PRINT "WHAT IDENTIFIER FROM HETHOD ";T$[3,6J;
0650 ON ERR THEN GOTO 0720
0660 INPUT • DO YOU KANT CALIBRATION DATA FOR? ',V7*
0670 ON ERR THEN STOP
0680 LET Z5=POS(V7$,VM)
0690 IF Z5=0 THEN GOTO 0780
0700 LET V7«Z5,Z5]=V
0710 GOTO 0680
0720 ON ERR THEN STOP
0730 PRINT
0740 PRINT '<7X7>USE A SLASH (/) MHERE YOU WANT A COMMA.'
0750 GOTO 0640
0760 REH --
0770 REH CHECK IF IDENTIFIER IS IN METHOD FILE
0780 FOR 1=1 TO 15
0800 READ FILE[4,3*I-1],V$
0810 IF V*=V7$ THEN GOTO 0880
0820 NEXT I
0830 PRINT
0840 PRINT "<7X7>THERE IS NO IDENTIFIER '";V7$;" IN METHOD -;T$[3,6]
* •* *
0850 GOTO 0640
0860 REH
0870 REH READ DATA FROM HETHOD FILE
0880 READ FILE[4,3tI],D4$,I$,K,RhR2.R3.J3
0890 IF D4$O"99/99/99" THEN GOTO 0930
0900 PRINT
0910 PRINT »<7X7>IDENTIFIER -?V7*?' HAS NEVER BEEN CALIBRATED."
0920 GOTO 0640
0930 HAT READ FILE[4,3*I+1LG2
0940 READ FILE[4>1J.T*,U$,N1
0950 REM
0960 REH CLEAR SCREEN, PRINT HEADINGS
0970 IF X=3 THEN GOTO 2530
0971 IF XO2 THEN GOTO 0980
0972 PRINT "<27>*DF"
0973 PRINT "<27>&S1POQ'
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-A-5 C H R 0 H A-HHrft-A-f-H-Y A-U-HHHK-I-0-N S-Y-S-T-E-M G-A-S C-HHMH*-ft-T-(MHHHHf-Y A-U-HHHK-HHI S-Y-S-T-E-fl
7/20/1979 PflGE 3 7/20/1979 PflGE 4
PROGRAM LISTING FOR GC06 PROGRAM LISTING FOR GC06
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0980 PRINT -C27Xm'J
0990 DELAY =1
1000 PRINT TAB(22)!"GAS CHROHATOGRAPKY AUTONATION SYSTEM*
1010 PRINT TAB(20);'C-A-L-I-B-JHH-I-O-N C-if-R-V-E'
1020 PRINT -ANALYST: -;ut; TABWH;-METHOD; -;T$t3,ti
030 PRINT -IDENTIFIER: VV7J; TAB(43);'DATE OF CALIBRATION: '5D4*
040 PRINT 'TYPE OF FIT: ";
050 ON K THEN GOTO 1060. 1080. 1100, 1120
060 PRINT -L NEAR REGRESSION";
070 GOTO 1130
080 PRINT -QUADRATIC REGRESSION1;
1090 GOTO 1130
1100 PRINT -L NEAR INTERPOLATION1;
1110 GOTO 1130
1120 PRINT -LINEAR REGRESSION THROUGH ORIGIN"!
1130 PRINT TABC51);
1140 PRINT USING "FITTING ERROR: ttt.ttr,J3
1150 REH
01 1160 REH DRW BOX
«> 1170 RANDOMIZE
1180 LET P1=RND(1H5
1190 LET P2=RHH2Jt5
1200 LET P3=Q
1210 GOSUB 9968
1220 LET 01=147
1230 LET B2=70
1240 LET 0>11
1250 LET 04=78
1260 LET 05=2
1270 GOSUB 9924
1280 LET 94=54
1290 LET 05=1
1300 GOSUB 9924
1310 LET 92=664
1320 LET 04=78
1330 LET Q5=-2
1340 GOSUB 9924
1350 LET Cl=1005
1360 LET 02=70
1370 LET 04=54
13301ETQ5=-1
1390 GOSUB 9924
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1400 REN
1410 REH LABEL AXES
1420 LET Pl=0
1430 LET P2=500
1440 LET P3=3
1450 GOSUB 9968
1460 LET S$="PEAK AREA"
1470 FOR 1=1 TO LEWS*)
1480 PRINT SMMJ?"a3>';
1490 NEXT I
1500 LET Pl=0
1510 LET P2=0
1520 LET P3=3
1530 GOSUB 9968
1540 LET ^'CONCENTRATION IN KICROGRANS PER LITER"
1550 IF Nl>2 THEN LET S$*' MASS IN NANOGRAMS"
1560 PRINT •C29>';P4$;'<31>'; TAB(28)JS«
1570 REH
1580 REH SCALE VERTICAL AXIS
1590 LET Sl=0
1600 LET S2=0
1610 FOR 1=1 TO LEN(I$}/8
1620 IF G2[2*D>S2 THEN LET S2=G2C2fI]
1630 NEXT I
1640 GOSUB 9805
1650 LET Y8=Sm
1660 LET Y9=S[12]
1670 LET Pl=0
1680 LET P3=3
1690 FOR 1=1 TO 12
1700 LET P2=58HI-l)f54
1710 GOSUB 9968
1720 PRINT •<29>-;P4*;'<31>'5
1730 PRINT USING 'Htfttttir.Sm
1740 NEXT I
1750 HEH
1760 REN SCALE HORIZONTAL AXIS
1770 LET Sl=0
1780 LET S2=0
1790 FOR 1=1 TO LEN(I$)/8
1800 IF G2f2*I-n>S2 THEN LET S2=G2E2*I-n
1810 NEXT I
1231567891123456789212345678931234567894123456789512345678961234567897
0 00 0 0 0 0
-------
G-A-S C-IHHHHKHHHHHHH A-tf-T-O-N-A-T-I-O-N
7/20/1979
PROGRAM LISTING FOR GC06
S-Y-S-T-E-H G-A-S C-H-IHHHHHHHM-P-H-Y A-U-T-0-N-A-T-I-O-N S-Y-S-T-E-M
PAGE 5 7/20/1979 PAGE 6
PROGRAM LISTING FOR GC06
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1820 GOSUB 9805
1830 LET X8=Sm
1840 LET X9=SI121
1850 IF Sri2]>=10 THEN GOTO 1880
1860 LET 85$=" LIT
1870 GOTO 1920
1880 IF SC12]>=100 THEN GOTO 1910
1890 LET Q5f=* «.!'
1900 GOTO 1920
1910 LET Q5*="ifffl"
1920 LET P2=30
1930 FOR 1=1 TO 12
1940 LET Plsi05HI-l)f78
1950 GOSUB 9968
1960 PRINT *<29>";P4*;'<31>";
1970 fRINT USING 85$,Sm
1980 NEXT I
1990 REN
2000 REM DRAWHARKERS
2010 LET P4=P4+147
2020 LET P5=P5+70
2030 LET P54='»*
2040 FOR 1=1 TO LENU$)/8
2050 LET Prn=858»(G2[2*I-t]-X8)/(X9-X8)
2060 LET Qm=594*(G2£2*IJ-Y8)/(Y9-Y8)
2070 NEXT I
2080 LET Q3=LEN(I$)/8
2090 LET 87=-i
2100 IF KO3 THEN GOTO 2160
2110 LET S7=l
2120 LET Pl=0
2130 LET P2=0
2140 LET P3=3
2150 GOSUB 9968
2160 GOSUB 9881
2170 REN .—-——
2180 REN DRAW CURVE
2190 IF K=3 THEN GOTO 2390
2200 LET 03=1
2210 FOR I=Y8 TO .99*Y9 STEP (Y9-Y8J/100
2220 LET Qr83J=594f(I-Y8>/(Y9-Y8)
2230 LET X7=R1+R2*I
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
2240 IF K=2 THEN LET X7=X7+R3*IA2
2250 LET PCQ3]=858f(X7-X8)/(X9-X8)
2260 IF PI83KO THEN GOTO 2290
2270 IF P[Q3»858 THEN GOTO 2290
2280 LET 83=03*1
2290 NEXT I
2300 LET 63=83-1
2310 LET Pl=Pm
2320 LET P2=em
2330 LET P3=3
2340 GOSUB 9968
2350 LET 07=0
2360 GOSUB 9881
2370 REN
2380 REN SOUND THE BELL! ALLOW TINE FOR HARD COPY
2390 FOR 1=1 TO 5
2400 PRINT ••
2410 DELAY =.3
2420 NEXT I
2430 TINE =60
2440 ON ERR THEN GOTO 2460
2450 TINPUT ",X$
2460 ON ERR THEN STOP
2470 PRINT "<27X12>';
2480 DELAY =1
2482 IF XO2 THEN GOTO 2490
2483 PRINT "<27>E'
2484 PRINT "a7>HC27>J>
2435 PRINT '<27>tDE'
2490 PRINT TAB(15);"C-A-L-I-B-R-A-T-HBI D-A-T-A R-E-P-Q-R-T"
2500 GOTO 2690
2510 REH
2520 REN PRINT TABLE OF RESIDUALS
2530 PRINT
2540 PRINT
2550 PRINT TAB(15);'C-A-i-I-B-R-A-T-I-0-N D-A-T-A R-E-P-0-R-T"
2560 PRINT 'ANALYST: *;U${ TAB(60);'ICTHOD: ";T$[3,6]
2570 PRINT •IDENTIFIER: ";V7$! TAB(43)J"DATE OF CALIBRATION: ";D4$
2580 PRINT 'TYPE OF FIT: ";
2590 ON K THEN GOTO 2600, 2620, 2640, 2660
2600 PRINT "LINEAR REGRESSION";
2610 GOTO 2670
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
-------
G-A-S C4fR-0-M-A-T-0-G-R-ft-P-H-Y A-ihT-O-M-A-M-O-N S-Y-S-T-E-M
7/20/1979 PAGE 7
PROGRAM LISTING FOR GC06
1234567891123456789212345678931234567894123456789512345678961234567897
OOOOOOO
2620 PRINT 'QUADRATIC REGRESSION';
2630 GOTO 2670
2640 PRINT 'LINEAR INTERPOLATION';
2650 GOTO 2670
2660 PRINT 'LINEAR REGRESSION THROUGH ORIGIN";
2670 PRINT TABI51);
2680 PRINT USING 'FITTING ERROR: Mt.ttZ",J3
2690 PRINT
^2700 PRINT 'INJECTION ID PEAK AREA PREPARED
2710 PRINT '
* -•
2720 LET 051='
* »'
2730 FOR 1=1 TO L£N'Y" THEN GOTO 0640
3130NOESC
3140 CHAIN 'GCOO'
9800 REH I I H H 11 H 111 I I 11 IKHf+l 111 I If I 111 I I 111 M I I! I 11 f-Ktt f Ht+t
9^1 REN SUBROUTINE TO PERFORM SCALING CBSCSCL.SR)
9805 DIM SC121
9806 LET S7=0
9808 LET S3=S2-S1
9809 IF S3>=1 THEN GOTO 9815
9810 LET S1=S1*10
9811 LET S2=S2*10
9812 LET S7=S7+1
9813 GOTO 9808
9815 LET 84=0
9816 IF S3C100 TBFN GOTO 9820
9817 LET S3=S3/10
9818 LET S4=S4+1
9819 GOTO 9816
9820 IF Sl=0 THEN IF S3-10*INT
-------
01
no
G-A-S CHHHH1-fr-T-OTQ?
9897 RETURN
9900 REH MinimumIIH
9901 DEN SUBROUTIIC TO PLACE WRKERS (BSOKR.SR)
+H»U
9905
9906
DIM P5JC10]
SQSUfi
9958
9907 RETURN
9908 LET Pl=Ul-5
9909 LET P2=U2-8
9910 LET U3=P3
9911 LETP3=3
9912 COSUR 9968
9913 PRINT '<29>'?P4$;
9914 PRINT 'C31>';P5$n,LEN(P5$)]
9915 LET P1=U1
9916 LET P2=U2
9917 COSUB 9968
9918 LET P3=U3
9919 RETURN
9920 REH tP3$[32J,P4*[4]
9959 LET P4=0
9960 LET P5=0
9961 LET P6=0
9962 LET Pl*=" !<34>«»i'()«-,-./0123456789:;<=>?"
9963 LET P2*="«AKDEF(»kiaJWOPCRSTtJVWXYZt\]A_"
9964 LET P3*="vflBCDEFGHIJKU11'
9965 LET P3f=P3$,'NOPCRSTUVHXV"
9966 LET P3S=P3$,'ZI\r-
9967 RETURN
9968 IF P3OO TJCH GOTO 9972
9969 LET P4=P1
9970 LET P5=P2
9971 RETURN
9972 PRINT "C29>"!
9973 IF LEN(P4*)OO THEN PRINT P4$[4,4]J
9974 LET P7=M(PltP4J
9975 LET P8=INT(P2+P5)
9976 IF P7>1023 THEN LET P7=1023
9977 IF P7<0 THEN LET P7=0
9978 IF P8>780 THEN LET P8=780
9979 IF P8<0 THEN LET P8=0
9980 IF P3=2 THEN LET P6=l
9981 IF P3=3 THEN LET P6=0
9982 LET P9=IMT(P8/32)
9983 LET P8=PB-
-------
C-A-S C4HH>-H-fl-HHHHH»-H-Y A-U-T-0-H-A-T-HHf S-Y-S-T-E-fl G-A-S C-H-R-(H»-A-T-0-G-R-fl-P-«-Y A-U-T-0-N-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 11 7/20/1979 PAGE 12
PROGRAH LISTING FOR GC06 SYMBOL TABLE FOR GC06
1234567891123456789212345678931234567894123456789512345678961234567897 SYMBOL REFERENCES
0000000
9988 LET P9=P9+1 0120 0154
9989 LET P4**4«,Pl«P9,P9J,P2ttP7,P7] 0150 0130
9990 IF P6OO THEN GOTO 9992 0160 0151
9991 PRINT "<29>"; 0210 0160
9992 PRINT P4* 0260 0200
9993RETUttl 0570 0600
0610-0580
0640 0750 0850 0920 3120
0680 0710
0720 0650
0780 0690
0880 0810
0930 0890
0980 0971
1060 1050
1080 1050
1100 1050
1120 1050
_ 1130 1070 1090 1110
oo 1880 1850
1910 1880
1920 1870 1900
2160 2100
2290 2260 2270
2390 2190
2460 2440
2490 2482
2530 0970
2600 2590
2620 2590
2640 2590
2660 2590
2670 2610 2630 2650
2690 2500
2750 2740
2770 2740
2790 2740
2800 2760 2780
2860 2850
2880 2850
2900 2850
3060 2820 2850 2870 2890
3110 3090
1234557891123456789212345678931234567894123456789512345678961234567897 3130 0100
0 0 0 0 0 0 09805 1640 1820
-------
G-ft-S C4ffl-
-------
SECTION 9
PROGRAM GC07 - EXTANT INJECTION LISTING
GC07 is the program which lists the injection ID numbers and report
titles for the data files that are currently in existence. This program is
entered by chaining from the master control program, GCOO, and it chains
back to that program if the escape key is pressed.
As GC07 begins, it gives the user three choices:. 1) print all extant ID
numbers for one instrument, 2) print ID numbers for a specific date for one
instrument, or 3) print the report title for any ID from any instrument.
The program then branches to the appropriate routine.
The first two choices involve reading ID numbers from an ID list file.
GC07 asks the user for the number of the instrument, and uses this number to
generate the name of the appropriate ID list file. It then checks whether
the ID list file exists. The ID list file must be opened carefully since
the microcomputer may be running GC21 which also opens ID list files.
Therefore, GC07 establishes an OR ERR THEN GOTO condition, opens the ID list
file, copies the entire file into a superstring, and promptly closes the
file to avoid making the microcomputer wait.
Then, if the user has selected the first type of report, GC07 prints all
of the ID numbers, except dummy ID numbers. If the user has selected the
second type of report, GC07 asks for a month and date, and prints only those
ID numbers which match the specified month and date. If none of the ID
numbers match, the user is informed of that fact.
The third type of report is different from the other two in that it gets
the report title from an injection data file. The user is asked for the ID
number of interest, and GC07 opens the appropriate data file. It finds the
report title and prints it. The program then gives the user a chance to
examine another file.
After any of these types of reports, the escape feature is disabled, and
the program chains back to GCOO.
65
-------
GCOO
A-//-/E
ENTER
r~TYPEOF
LIST
FREAD ID'S
FROM ID
LIST FILE
EXTANT
INJECTIONS
REPORT
[MONTH AND
DAY
EXTANT
^INJECTIONS)
REPORT,
c
CHAIN
INJECTION ID
READ TITLE
ROM DATA)
REPORT
TITLE
GCOO
Figure 8. Flowchart of Program GC07.
66
-------
TABLE 6. SYMBOL DEFINITIONS FOR PROGRAM 6C07
C$ the name of the ID list file
D2$ an injection ID Number
D3$ a data file name
E a counter for the number of ID Numbers which match the specified
date
F$ a report title
I the control variable for loops
1$ the superstring of extant ID numbers
0 the data file useability flag
J$ the date of an injection, in the form MMDD
X the user's answer to a multiple choice question
X$ a Y or N answer input by the user
X2 the instrument number input by the user
X3 the month and date numbers input by the user
67
-------
G-A-5 C4HMHHHHHJ-R-A-P4f-Y A-U-HHHH-I-0-N S-Y-S-T-E-H
7/20/1979 PAGE 1
PROGRAM LISTING FOR GC07
123*567891123456789212345678931234567894123*56789512345678961234567897
0 0 0 0 00 0
0010 REH +=+=t=+=f=+=*=+='i«+=t=t=*=+=4=+=f=*='iot=+=+s+=+=i«+=+=+=+=f
0020 RED + GAS CHRONATOGRAPHY AUTONATION SYSTEM +
0030 REH * PROGRAM GC07, DATA FILE LISTING f
0040 REN + BY: J. KOPKE (SHORCC), JANUARY 23, 1979 +
0045 REH + HOST RECENT REVISION: HAY 1, 1979 *
0050 REH +sf=f=+=t=t=*«+=+=+=t=+=t=+=+=t=t=-|.=+=+=-H:t=+=+=+=f=+=+=+=t
0060 REM
0070 ESC
0080 ON ESC THEN GOTO 1460
0090 DIM C$[83,DM8],D3$nO],F$[30],IttlOOO],J$[4LX$[3]
0120 REH
0130 REH DEFINE SEARCH
0140 PRINT
0150 PRINT 'HERE ARE THE TYPES OF LISTS:"
0160 PRINT
0170 PRINT ' 1. ALL EXTANT ID NUMBERS FROM ONE INSTRUMENT11
0180 PRINT " 2. ID NUMBERS FOR A SPECIFIC DATE FROM ONE INSTRUHEN
t T"
^ 0190 PRINT ' 3. TITLE OF REPORT FOR ANY ID FROM ANY INSTRUMENT"
gj 0200 PRINT
0205 ON ERR THEN GOTO 0215
0210 INPUT 'WHICH TYPE DO YOU WANT TO USE? (1. 2, OR 3) ",X
0215 ON ERR THEN STOP
0220 ON X THEN GOTO 0260, 0260, 0920
0230 PRINT
0240 PRINT "<7X7>";X5"IS NOT A VALID TYPE NUMBER."
0250 GOTO 0140
0255 REH
0256 REH COPY ID LIST FILE INTO SUPERSTRING
0260 PRINT
0265 ON ERR THEN GOTO 0271
0270 INPUT 'WHAT INSTRUMENT NUMBER? ",X2
0271 ON ERR THEN STOP
0272 IF X2=ABS(INT(X2J) THEN IF X2C=99 THEN GOTO 0280
0273 PRINT
0274 PRINT •<7X7>"JX2!'IS NOT A VALID INSTRUMENT NUMBER."
0275 GOTO 0260
0280 LET C*="GCOOQOOO"
0290 LET C«9-iEN(STR$=-9 THEN GOTO 0400
0370 PRINT
0380 PRINT "THERE HAVE NOT BEEN ANY INJECTIONS INTO INSTRUMENT '5CK7,
y 81** *
0390 GOTO'1460
0400 ON ERR THEN GOTO 0460
0410 OPEN FILEC2.0LCM1
0420 ON ESC THEN GOTO 0500
0430 ON ERR THEN STOP
0440 GOTO 0530
0460 ON ERR THEN STOP
0470 DELAY =1
0480 GOTO 0400
0500 CLOSE FILEC2J
0510 GOTO 1460
0530 FOR 1=1 TO 100
0540 READ FILEC2, II, I«10*I~9,10*1]
0550 NEXT I
0560 CLOSE FILEC2]
0570 ON ESC THEN GOTO 1460
0580 IF X=2 THEN GOTO 0700
0590 REM
0600 REN PRINT ALL ID NUMBERS
0610 PRINT
0611 PRINT
0612 PRINT TABU4>;*E-X-T-A-H-T I-N-J-E-C-T-I-O-N-S R-E-P-0-R-T"
0613 PRINT "INSTRUMENT NUMBER: ';C«7,8]; TAB(59);'ALL INJECTIONS"
0614 PRINT
0620 FOR 1=1 TO 100
0630 IF I$tlO«I-9,10«n="GC99999?99" THEN GOTO 0670
0640 PRINT I$tlO*I-7,10*n;
0645 IF I/6OINTU/6) THEN PRINT " ";
0650 IF I/6=INT(I/6) THEN PRINT
0660 NEXT I
0670 GOTO 1460
0680 REH
0690 REM PRINT ID NUMBERS MATCHING A DATE
0700 PRINT
0705 ON ERR THEN GOTO 0711
l2345678911234567892l23456789312345678941234Kv789512345678961234567897
0000000
-------
to
G-A-S CHHMHHhHHH?-fl-P-H-Y A-U-HHHK-I-fl-fl S-V-S-T-£-N &*•$ C4HMHHi-T-'!JC3{"IS NOT A VALID MONTH."
0715 GOTO 0700
0720 LET J$='0000"
0730 LET J$[3-LEN(STR$tX3)},2]=STRtCX3)
0740 PRINT
0745 ON ERR TO* GOTO 0751
0750 INPUT "WHAT DATE? (1, 2, 3, .... OR 31) ",X3
0751 ON ERR TIEN STOP
0752 IF X3=ABS(INT";X3;"IS NOT A VALID DATE.'
0755 GOTO 0740
0760 LET J*[5-LEN(STR$(X3)M}=STRt(X3)
0770 PRINT
0771 PRINT
0772 PRINT TABU4)!'E-X-HHI-T BKJ-E-C-MHHI-S
0773 PRINT "INSTRUMENT NUMBER: "iCUT.Uf •
R-E-P-0-R-T"
MONTH: ";J
0820
0825
0830
'}
0780 LET E=0
0790 FOR 1=1 TO 100
0800 IF W10fI-5,10*I-2JOJJ THEN GOTO 0840
0810 PRINT mi0*l-7rl0tlli
LET E=E+1
IF E/6OINTCE/6) THEN PRINT •
IF E/6=INT(E/6) THEN PRINT
0640NEXTI
0850 IF EOO THEN GOTO 1460
0870 PRINT 'NONE'
0890 GOTO 1460
0900 REH - - __
0910 raj PRINT VARIAN REPORT TITLE FOR A SPECIFIC ID
0920 PRINT
0925 ON ERR THEN GOTO 0935
0930 INPUT THAT I?? ",D2J
0935 ON ERR THEN STOP
0940 IF LEN(D2*)O8 THEN GOTO 1030
0945 IF D^'OOOOOOOO" THEN GOTO 1030
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0950 LET D3*=*GC",0»
0960 ON ERR THEN GOTO 0980
0970 RENAME D3*.D3$
0980 ON ERR THEN STOP
0990 IF SYS(7)O-48 THEN GOTO 1020
1000 DELAY =1
1010 GOTO 0960
1020 IF SYS(7)=-9 THEN GOTO 1090
1030 PRINT
1040 PRINT "THERE IS NO EXISTING DATA FOR INJECTION ";D2*!".B
1050 GOTO 1410
1090 ON ERR THEN GOTO 1150
1100 OPEN FILE[3,0]>D3*,31
1110 ON ESC THEN GOTO 1190
1120 ON ERR THEN STOP
1130 GOTO 1220
1150 ON ERR THEN STOP
1160 DELAY =1
1170 GOTO 1090
1190 CLOSE FILEC3J
1200 GOTO 1460
1220 READ FILEC3.1LJ
1230 IF J=l THEN GOTO 1300
1240 PRINT
1250 IF J=2 THEN PRINT 02$;" CANNOT BE USED BECAUSE THE REPORT DID NOT
* fWVE A TOTAL AREA.*
1260 IF J*3 THEN PRINT D2$f" CANNOT BE USED BECAUSE THE REPORT HAS IN
* THE WRONG FORMAT.'
1270 CLOSE FILEC3J
1280 ON ESC THEN GOTO 1460
1290 GOTO 1410
1300 LET 1=2
1310 READ FILEC3.ILF$
1320 IF FHl^JO-NESSAGE" THEN GOTO 1350
1330 LET 1=1+1
1340 GOTO 1310
1350 LET 1=1+1
1360 READ FIL£[3,ILF*
1370 CLOSE FILED]
1380 ON ESC THEN GOTO 1460
1390 PRINT
1400 PRINT "FOR ID ";D2$i", THE REPORT TITLE IS '";F*;"."
12345&7891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
D-ft-S MHHHf*-HHHHHH*-Y /HFHHHK-UHI S-Y-S-T-E-J)
7/20/1979 PAGE 5
PROGRAH LISTING FOR GC07
G-A-5 C-fHMHHJ-T-KHJ-R-A-JMl-Y A-U-HHHH-I-O-N S-Y-S-T-E-H
7/20/1979 PflGE 6
SYMBOL TABLE FOR GC07
1234567891123456789212345678931234567894123456789512345678961234567897 SYMBOL REFERENCES
0000000
1410 PRINT
1415 ON ERR THEN GOTO 1425
1420 INPUT -00 ¥W WANT TO PRINT THE TITLE FOR ANOTHER ID? (Y OR N)
* *»X$
1425 ON ERR THEN STOP
430 IF»[MJ="Y' THEN GOTO 0920
1440 REN
450 REN
460 PRINT
1461 PRINT
1462NOESC
1470 CHAIN
CHAIN BACK TO GCOO
CCOO'
123456789112345678921234567893l2345678941234567895l234567mi234567897
0000000
0140 0250
0215 0205
0260 0220 0275
0271 0265
0280 0272
0300 0350
0320 0300
0360 0330
0400 0360 0480
0460 0400
0500 0420
0530 0440
0670 0630
0700 0580 0715
0711 0705
0720 0712
0740 0755
0751 0745
0760 0752
0840 0800
0920 0220 1430
0935 0925
0960 1010
0980 0960
1020 0990
1030 0940 0945
1090 1020 1170
1150 1090
1190 1110
1220 1130
1300 1230
1310 1340
1350 1320
1410 1050 1290
1425 1415
1460 0080 0390
C* 0090 0280
D2* 0090 0930
D3» 0090 0950
E 0780 0820
Ft 0090 1310
FLI2 0410 0500
ai3 1100 1190
I 0530 0540
0800 0810
0510 0570 0670 0850 0890 1200 1280 1380
0290 0310 0380 0410 0613 0773
0940 0945 0950 1040 1250 1260 1400
0970 1100
0825 0830 0850
1320 1360 1400
0540 0560
1220 1270 1310 1360 1370
0550 0620 0630 0640 0645 0650 0660 0790
0840 1300 1310 1330 1350 1360
-------
G-A-S C-WHMHf-A-T-0-GHHHHHT
-------
SECTION 10
PROGRAM GC08 - INTERNAL STANDARDS CONCENTRATION CALCULATION
The internal standards calibration method is a planned future
enhancement of the 6CAS, but it has not been implemented in Version I.
72
-------
G-A-S C4HMHHHHHHHH>-H-Y A-U-HMHK-I-O-N S-Y-S-T-E-M G-A-S C-H-R-0-H-A-WJ-R-A-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-fl
7/20/1979 DOKD/U. , TOTTUT «» «™ PflGE 1 7/20/1979 PAGE 2
PROGRAM LISTING FOR GC08 SYMBOL TABLE FOR GC08
1234567891123456789212345678931234567894123456789512345678961234567897 SYMBOL REFERENCES
0000000
0010 REM +=f=+=*=t=t=+=+=f=+=f=+s;t=+='f=t=4-=+=t=-Hs+=t=+=t=-f=+=+=+=+=+ oooo
0020 REM + GAS CHROMATOGRAPHY AUTOMATION SYSTEM +
0030 REM + PROGRAM GC08, INTERNAL CALIBRATION PROCESSING +
0040 REM 4 BY: J. KOPKE (SWORCC), JANUARY 10, 1979 +
0045 REM + HOST RECENT REVISION: MARCH 21, 1979 t
0050 REM
0060 REM
0070 ESC
0080 ON ESC THEN GOTO 9998
0090 PRINT
0110 PRINT "<7X7>INTERNAL STANDARDS PROCESSING IS NOT OPERATIONAL AT
* THIS TIME.'
9998NOESC
9999 CHAIN 'GCOO"
co
1234567891123456789212345A78931234567894123456789512345678961234567897
0000000
-------
SECTION 11
PROGRAM GC09 - PURGE AND TRAP CONCENTRATION CALCULATION
GC09 is the program which calculates concentrations of compounds in
samples prepared by the purge and trap method. It is entered by chaining
from the master control program, GCOO, and it chains back to that program if
the escape key is pressed.
As the execution of GC09 begins, the method file is already open. The
program asks the user for the injection ID of the injection which is to be
processed, and it opens the corresponding data file. The program checks the
data file useability flag, and informs the user if the data file is
unusable. It then displays any error messages which were in the original
report.
Next, the program reads the data for a single peak from the data file.
If the peak is an unexplained peak, a dummy concentration of -9999 is
written into the data file, and the program goes on to the next peak.
For named peaks, the program searches the method file for a matching
identifier. If there is no matching identifier, the user is informed that
the concentration cannot be calculated, and a dummy concentration of -9999
is written into the data file.
If a matching identifier is found, the program checks whether the
identifier has been calibrated. If it has not, the user is informed that
the concentration cannot be calculated, and a dummy concentration of -9999
is written into the data file.
If the matching identifier has been calibrated, the program checks the
type of calibration and branches to the appropriate section of code. If the
type of calibration is linear regression or quadratic regression, the
program uses the regression equations developed during calibration to
calculate the concentration, which is written into the data file.
If the type of calibration is linear interpolation, the program finds
the two calibration standards whose peak areas bracket the peak area of the
unknown. If the peak area of the unknown is lower than that of the lowest
calibration standard, the program uses the origin and the lowest calibration
standard as the basis for the interpolation. If the peak area of the
unknown is higher than that of the highest calibration standard, the program
extrapolates through the two highest calibration standards. In any case,
the concentration of the unknown is calculated by the formula
74
-------
Concg - Cone,
Area,, -
Cone. =
and written into the data file.
I
Area - Area
^
When all of the peaks in the data file have been processed, this program
chains to the retention time calculation program, 6C12, leaving the method
file and the injection data file open.
C GCOO \^/-{ENTER GCOS)
INJECTION ID
/READ PEAK/
(FROM DATA!
yes
yes
(READ CAL. /
INFO. FROM/
METHOD I
FILE 1
Figure 9. Flowchart of Program GC09.
75
-------
TABLE 7. SYMBOL DEFINITIONS FOR PROGRAM GC09
B the absolute retention time of a peak
C the area of a peak
D2$ an injection ID
D3$ the name of a data file
D4$ the date of calibration
F the number of identifiers in the method file
F() the array of flags used to record which identifiers are found in
the data file
G$ the identifier from the data file
G2() the array of concentrations and areas of standards
H$ the peak type
I a counter used in interpolation to locate the standards between
which the unknown lies
1$ the superstring of ID's of standards
15 the number of standards used to calibrate an identifier
17 a counter used to locate an identifier in a method file
J the data file useability flag
J=l the data is useable
J=2 the report did not have a TOTAL AREA
J=3 the report was in the wrong format
J3 the fitting error of the regression
K the type of fit
K=l linear regression
K=2 quadratic regression
K=3 linear interpolation
K=4 linear regression forced through the origin
76
-------
TABLE 7. (Continued)
L the calculated relative retention time or capacity ratio
Ml the concentration of the standard below the unknown
M2 the area of the standard below the unknown
M3 the concentration of the standard above the unknown
M4 the area of the standard above the unknown
P9 a counter for the position in the data file of the peak being
processed
Rl the constant term in the regression equation
R2 the linear term in the regression equation
R3 the quadratic term in the regression equation
T$ the name of the method file
V$ an identifier from the method file
V0$ a MESSAGE read from the data file
77
-------
G-A-S MHHHHK-0-G-R-A-P-«-Y A-U-T-0-H-A-T-I-O-N
7/20/1979
PROGRAM LISTING FOR GC09
S-Y-S-T-E-M
PAGE 1
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0010 REN +c+=+=+=+=+=+=+=+=+=+=*=+=+=4=t=+=+=*=+=+='i-=+=-i-=t=-i-=+=4=+=+
0020 REN + GAS CHROHATOGRAPHY AUTONATION SYSTEM +
0030 REN + PROGRAN GC09, PURGE AND TRAP PROCESSING +
0040 REN + BY: J. KOPKE (SHORCC), FEBRUARY 13, 1979 +
0045 REN + HOST RECENT REVISION: APRIL 2. 1979 +
0050 REN +c+=4.=+=f=+=t=+=+=+=+=*=+=+=+=t=+=+=+r4=+=f=*=*=+=+=*=+=t=+
0060 REN
0070 ESC
0080 ON ESC THEN GOTO 0110
0090 DIN D2«[8J.D3$[103.D4$[8].(]$C8].G2[30],H$[2],I«[1601,Ti[6]>V$[8],
* VO$C20]
0095 DIN F£603
0096 HAT F=ZER
0100 GOTO 0160
0110 ON ERR THEN GOTO 0112
0111 CLOSE FILEC3J
0112 ON ERR THEN STOP
0120 NOESC
^ 0130 CHAIN "GCOO"
oo 0140 REN
0150 REN COUNT IDENTIFIERS IN METHOD FILE
0160 LET F=0
0170 READ FILEC4.1LTS
0175 CLOSE FILEUJ
0176 OPEN FILE[4,OJ,T*,200
0180 READ FILEC4,3*(F+l)-l],Vf
0190 IF EOF(4) THEN GOTO 0240
0200 LET F=F+1
0210 GOTO 0180
0220 REN
0230 REN OPEN DATA FILE
0240 PRINT
0245 ON ERR THEN GOTO 0255
0248 PRINT 'WHAT IS THE ID FOR THE INJECTION TO BE PROCESSED BY METHOD
0250 INPUT '? ',B»
0255 ON ERR THEN STOP
0260 IF LEN(D2$)=8 THEN GOTO 0300
0270 PRINT
0280 PRINT '<7X7>"5D2i!' IS NOT A VALID INJECTION ID.'
0290 GOTO 0240
0300 LET D3$='GC',D2$
1234567891123456789212345678931234567894123456789512345678961234567897
OOOOOOO
G-A-S C-H-R-0-fHK-O-G-R-A-P-H-Y A-U-T-fl-H~A-T-I-0-N S-Y-S-T-E-H
7/20/1979 PAGE 2
PROGRAM LISTING FOR GC09
1234567891123456789212345678931234567894123456789512345678961234567897
OOOOOOO
0310 ON ERR THEN GOTO 0330
0320 RENAME D3S.D3*
0330 ON ERR THEN STOP
0340 IF SYS(7)O48 THEN GOTO 0370
0350 DELAY =1
0360 GOTO 0310
0370 IF SYS(7)=-9 THEN GOTO 0410
0380 PRINT
0390 PRINT "<7X7>THERE IS NO EXISTING DATA FOR INJECTION ID ";D2*;V
0400 GOTO 0240
0410 ON ERR THEN GOTO 0450
0420 OPEN FILEC3,0],D3$.31
0430 ON ERR THEN STOP
0440 GOTO 0500
0450 ON ERR THEN STOP
0460 DELAY =1
0470 GOTO 0410
0480 REM
0490 REM CHECK DATA FILE USABILITY FLAG
0500 PRINT
0510 PRINT 'PLEASE BE PATIENT.'
0520 READ FILEtS.lLJ
0530 IF J=l THEN GOTO 0610
0540 PRINT
0550 IF J=2 THEN PRINT •<7X7>"!D2*f' CANNOT BE USED BECAUSE THE REPOR
* T DID NOT HAVE A TOTAL AREA."
0560 IF J=3 THEN PRINT '<7X7>'JD2$;' CANNOT BE USED BECAUSE THE REPOR
* T HAS IN THE WRONG FORMAT.'
0570 CLOSE FILEE3]
0580 GOTO 0240
0590 REN
0600 REM DISPLAY ANY ERROR MESSAGES
0610 LET P9=2
0620 READ FILE£3,P93,VO»
0630 IF VOS[1,7]0"NESSAGE* THEN GOTO 0710
0640 PRINT
0650 PRINT 'THE FOLLOWING MESSAGE HAS PART OF THE REPORT FOR"
0660 PRINT' INJECTION ' 5 D2*!": ";VO$
0670 LET P9=P9H
0680 GOTO 0620
0690 REM
0700 REH MATCH IDENTIFIER WITH CALIBRATION DATA
1234567891123456789212345678931234567894123456789512345678961234567897
OOOOOOO
-------
G-A-S C4H?-0-fHK-^HHHHHf-Y HJ-HHHH-HHI S-Y-S-T-E-H
7/20/1979 PAGE 3
PROGRAM LISTING FOR GC09
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0710 LET P9=P9+2
0720 READ FILEt3,P91,G$,H$,B,C
0730 IF EOF(3) THEN GOTO 1430
0740 REH -
0750 REN SKIP UNEXPLAINED PEAKS
0760 IF GIO'XXXXXXXX' THEN GOTO 0820
0770 WRITE FILEt3,P9],G$,H$,B,C,-9999
0780 LET P9=P9+1
0790 GOTO 0720
0800 REH
0810 REN LOCATE HATCHING IDENTIFIER IN METHOD FILE
0820 FOR 17=1 TO F
0830 READ FILEE4, 3*17-1 LV*
0840 IF G$=V$ THEN GOTO 0960
0850 NEXT 17
0860 PRINT
0870 PRINT "<7X7>THE REPORT FOR INJECTION 'JD2$!' CONTAINS A NAMED PE
f AK KITH THE'
0880 PRINT ' IDENTIFIER '";G*iV BUT HETHOD ";T$[3,6l;" DOES NOT
t INCLUDE"
0890 PRINT ' THAT IDENTIFIER."
0900 PRINT 'THEREFORE, THE CONCENTRATION OF ";G$;' CANNOT BE CALCULATE
* D."
0910 WRITE FILEt3,P9L«,H*,B,C,-9999
0920 LET P9=P9+1
0930 GOTO 0720
0940 REH - -
0950 REH CHECK NHETHER IDENTIFIER HAS BEEN CALIBRATED
0960 READ FILE[4,3*I7],D4*,I$,K,R1,R2,R3.J3
0965 LET Ft 171=1
0966 IF O-9999 THEN GOTO 1410
0970 IF D4$O"99/99/99' THEN GOTO 1080
0980 PRINT
0990 PRINT •<7X7>THE REPORT FOR INJECTION "JIGS!" CONTAINS A NAKED PE
« AK WITH THE'
1000 PRINT " IDENTIFIER '"!»; V BUT THAT IDENTIFIER HAS NEVER BE
* EN'
1010 PRINT " CALIBRATED IN ME1HOD ";T$C3,6];V
1020 PRINT "THEREFORE, THE CONCENTRATION OF ';G$;' CANNOT BE CALCULATE
* D."
1030 WRITE FILE[3,P9LG$,H*,B,C,-9999
1040 LET P9=P9+1
G-A-S C4HHHHK-0-G-R-A-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-fl
7/20/1979 PAGE 4
PROGRAH LISTING FOR GC09
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1050 GOTO 0720
1060 REH
1070 REN CALCULATE CONCENTRATION USING REGRESSION EQUATION
1080 IF K=3 THEN GOTO 1160
1090 LET L=R1+R2*C
1100 IF K=2 THEN LET L=L«fl3*C
1110 WRITE FILE[3,P9LG$,H$,B,C,L
1120 LET P9=P9+1
1130 GOTO 0720
1140 REH
1150 REH CALCULATE CONCENTRATION USING INTERPOLATION
1160 LET I5=LEN(I«>/8
1170 HAT READ FILEE4,3*17+1],G2
1180 IF 15=1 THEN GOTO 1200
1190 IF OG2C2J THEN GOTO 1250
1200 LET Hl=0
1210 LET H2=0
1220 LET H3=G2C1]
1230 LET H4=G2m
1240 GOTO 1390
1250 IF CC THEN GOTO 1350
1330 LET 1=1+1
1340 GOTO 1320
1350 LET Hl=G2C2*(M)-n
1360 LET H2=G2t2*(I-l)]
1370 LET H3=C2C2*I-1]
1380 LET H4=G2[2*H
1390 LET L=((M3-H1)/(H4-H2»*(C-N2)+H1
1400 WRITE FILE[3.P91,G$>H$,B,C,L
1410 LET P9=P9+1
1420 GOTO 0720
1430 REH
1440 REH ADD UNDETECTED IMPOUNDS TO DATA FILE
1450 FOR 1=1 TO F
1460 IF F[IJ=1 THEN GOTO 1500
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
00000000000000
-------
G-A-S C-fHHHHH-O-CrK-A-P-H-Y A-U-HHf-A-T-HHf S-Y-S-T-E-ff G-A-S C-fHMHHHHHHl-A-P-fl-Y A-«-T-0-H-fl-T-HHi S-Y-S-T-E-N
7/20/1979 PAGE 5 7/20/1979 PAGE 6
PROGRAM LISTING FDR GC09 SYMBOL TABLE FOR GC09
1234567891123456789212345678931234567894123456789512345678961234567897 SYHBOL REFERENCES
0 _ 0 0 0 0 0 0
1470 READ FILEI4,3*MJ,G* 0110 0080
1475 IF C«='99999" THEN GOTO 1500 0112 0110
1480 WRITE FILEt3,P9],<»," ',-9999,-J9999,-9999,-9999 0160 0100
1490 LETP9=P9+1 0180 0210
!^S US1 l 0240 0190 0290 0400 0580
1510 REN — 0255 0245
1520 REN CONTINUE INTO PROGRAM GC18 0300 0260
1530 NOESC 0310 0360
1540 CittlN 'GC12' 0330 0310
0370 0340
0410 0370 0470
0450 0410
0500 0440
06(0 0530
0620 0680
0710 0630
0720 0790 0930 1050 1130 1420
0820 0760
oo 0960 0840
0 1080 0970
1160 1080
1200 1180
1250 1190
1310 1250
1320 1340
1350 1320
1390 1240 1300
1410 0966
1430 0730
1500 1460 1475
B 0720 0770 0910 1030 1110 1400
C 0720 0770 0910 0966 1030 1090 1100 1110 1190 1250
1320 1390 1400
02* 0090 0250 0260 0280 0300 0390 0550 0560 0660 0870
0990
03$ 0090 0300 0320 0420
04* 0090 0960 0970
F 0096 0160 0180 0200 0820 1450
FLI3 0111 0420 0520 0570 0620 0720 0770 0910 1030 1110
1400 1480
R*4 0170 0175 0176 0180 0830 0960 1170 1470
Ft 0095 0965 1460
G$ 0090 07?0 0760 0770 0840 0880 0900 0910 1000 1020
1234567891123456789212345678931234567894123456789512345678961234567897 1030 1110 1400 1470 1475 1480
0 0 0 0 0 0 0 G2 1170
-------
G-fl-S C4HHHHK-KHHHJ-P-H-Y A-U-HHHK-I-O-N S-Y-S-T-E-N
7/20/1979 PAGE 7
SYMBOL TABLE FOR GC09
SYMBOL REFERENCES
G2C 0090 1190 1220 1230 1250 1260 1270 1280 1290 1320
1350 1360 1370 1380
H* 0090 0720 0770 0910 1030 1110 1400
I 1310 1320 1330 1350 1360 1370 1380 1450 1460 1470
If 0090 0960 1160
15 1160 1180 1250 1260 1270 1280 1290
17 0820 0830 0850 0960 0965 1170
J 0520 0530 0550 0560
J3 0960
K 0960 1080 1100
L 1090 1100 1110 1390 1400
HI 1200 1260 1350 1390
112 1210 1270 1360 1390
K3 1220 1280 1370 1390
H4 1230 1290 1380 1390
P9 0610 0620 0670 0710 0720 0770 0780 0910 0920 1030
1040 1110 1120 1400 1410 1480 1490
oo Rl 0960 1090
-J R2 0960 1090
R3 0960 1100
T* 0090 0170 0176 0248 0880 1010
V$ 0090 0180 0830 0840
0090 0620 0630 0660
-------
SECTION 12
PROGRAM 6C10 - LIQUID/LIQUID EXTRACTION
CONCENTRATION CALCULATION
GC10 Is the program which calculates concentrations of samples prepared
by the liquid/liquid extraction method. It is essentially the same as
program GC09. The only difference is that this program asks the user for
the volume of the injection, the volume of the extract, and the volume of
the water extracted. Using the calibration equations, this program
calculates the mass in nanograms of each compound. It multiplies this mass
by the volume of the extract (in mi Hi liters) and divides by the product of
the volume of the injection (in microliters) and the volume of the water
extracted (in liters). This produces the concentration in micrograms per
liter.
There are three additional symbols used in GC10. They are:
Q the volume of the injection
R the volume of the extract
S the volume of the water extracted
82
-------
G-d-S C-H-R-';D2*5" IS NOT A VALID INJECTION ID.'
0290 GOTO 0240
0300 LET D3*="GC%D2$
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0310 ON ERR THEN GOTO 0330
0320 RENAHE D3*,D3$
0330 ON ERR THEN STOP
0340 IF SYS(7)0-48 THEN GOTO 0370
0350 DELAY =1
0360 GOTO 0310
0370 IF SYS(7)=-9 THEN GOTO 0410
0380 PRINT
0390 PRINT "<7X7>THERE IS NO EXISTING DATA FOR INJECTION ID ';D2$;'."
0400 GOTO 0240
0410 ON ERR THEN GOTO 0450
0420 OPEN FILE[3,OLD3$,31
0430 ON ERR THEN STOP
0440 GOTO 0520
0450 ON ERR THEN STOP
0460 DELAY =1
0470 GOTO 0410
0480 REH
0490 REM CHECK DATA FILE USABILITY FLAG
0520 READ FILH3.1LJ
0530 IF J=l THEN GOTO 0610
0540 PRINT
0550 IF J=2 THEN PRINT "<7X7>";D2$5' CANNOT BE USED BECAUSE THE REPOR
ft T DID NOT HAVE A TOTAL AREA."
0560 IF J=3 THEN PRINT "<7X7>II;D2$?" CANNOT BE USED BECAUSE THE REPOR
ft T HAS IN THE URONG FORMAT."
0570 CLOSE FILEC31
0580 GOTO 0240
0590 REM :
0600 REH DISPLAY ANY ERROR MESSAGES
0610 LET P9=2
0620 READ FILE[3,P9J,VO$
0630 IF VO«[1,7JO"«ESSAGE" THEN GOTO 0702
0640 PRINT
0650 PRINT 'THE FOLLOWING MESSAGE WAS PART OF THE REPORT FOR"
0660 PRINT ' INJECTION ";D2$5": ";VO$
0670 LET P9=P9+1
0680 GOTO 0620
0690 REM
0700 REH NATCH IDENTIFIER WITH CALIBRATION DATA
0702 INPUT " VOLUME OF THE INJECTION, IN MICROLITERS? ',8
0704 INPUT " VOLUME OF THE EXTRACT, IN HILLILITERS? ",R
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-A-S C-4f*-0-M-A-T-0-G-R-A-P-H-Y A-U-T-0-M-A-T-I-O-N
7/20/1979
PROGRAM LISTING FOR GC10
S-Y-S-T-£-fl 0-A-S C4HMHHH-0-G-R-d-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-M
PAGE 3 7/20/1979 PAGE 4
PROGRAM LISTING FOR GC10
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0706 INPUT ' VOLUME OF THE MATER EXTRACTED, IN LITERS? ",S
0708 PRINT
0709 PRINT 'PLEASE BE PATIENT. •
0710 LET P9=P9+2
0720 READ FILEE3,P9],G$,H$,B,C
0730 IF EOF(3) THEN GOTO 1430
0740 REN
0750 REM SKIP UNEXPLAINED PEAKS
0760 IF GfO'XXXXXm" THEN GOTO 0820
0770 WRITE FILEI3,P9I,Gf,H$,B,C,-9999
0780 LET P9=P9+1
0790 GOTO 0720
0800 REN
0810 REM LOCATE MATCHING IDENTIFIER IN METHOD FILE
0820 FOR 17=1 TO F
0830 READ FILEH, 3*17-1 ),V$
0840 IF GS=V» THEN GOTO 0960
0850 NEXT 17
0860 PRINT
2 0870 PRINT '<7X7>THE REPORT FOR INJECTION ";D2*," CONTAINS A NAMED PE
* AK WITH THE'
0880 PRINT ' IDENTIFIER ";Gi! V BUT METHOD ":TSt3,6]!' DOES NOT
* INCLUDE'
0890 PRINT ' THAT IDENTIFIER.'
0900 PRINT "THEREFORE, THE CONCENTRATION OF '56*!" CANNOT BE CALCULATE
* D."
0910 WRITE FILE[3,P9J,G*,H*,B,C,-9999
0920 LET P9=P9*1
0930 GOTO 0720
0940 REM
0950 REN CHECK WHETHER IDENTIFIER HAS BEEN CALIBRATED
0960 READ FILE[4,3»I7],04*,I<,K.R1,R2,R3,J3
0965 LET FII7]=1
0966 IF O-9999 THEN GOTO 1410
0970 IF D4$O'99/99/99' THEN GOTO 1080
0980 PRINT
0990 PRINT '<7X7>THE REPORT FOR INJECTION ";D2$;' CONTAINS A NAMED PE
* AK WITH THE"
1000 PRINT • IDENTIFIER ";G*; V BUT THAT IDENTIFIER HAS NEVER BE
* EN'
1010 PRINT • CALIBRATED IN METHOD 'JT«3,6]5'.'
1020 PRINT 'THEREFORE, THE CONCENTRATION OF ';(*;« CANNOT BE CALCULATE
* D."
1234567891123456789212345678931234567894123456789512345678961234567897
0000 000
1234567891123456789212345673931234567894123456789512345678961234567897
0000000
1030 WRITE FILE[3,P9J,G$,H*,B.C>-9999
1040 LET P9=P9+1
1050 GOTO 0720
1060 REM
1070 REM CALCULATE CONCENTRATION USING REGRESSION EQUATION
1080 IF K=3 THEN GOTO 1160
1090 LET L=R1+R2«C
1100 IF K=2 THEN LET L=L+R3*C
1105 LET L=(L*R)/(Q»S)
1110 WRITE FILE[3tP9LG$,H$,B,C,L
1120 LET P9=PS*1
1130 GOTO 0720
1140 HEM
1150 REM CALCULATE CONCENTRATION USING INTERPOLATION
1160 LET I5=LEN(I$)/8
1170 MAT READ FILEC4,3*I74-1],G2
1180 IF 15=1 THEN GOTO 1200
1190 IF OG2m THEN GOTO 1250
1200 LET Hl=0
1210 LET M2=0
1220 LET M3=G2[1]
1230 LET M4=G2E2]
1240 GOTO 1390
1250 IF CC THEN GOTO 1350
1330 LET I=M
1340 GOTO 1320
1350 LET M1=G2£2*(I-1M]
1360 LET M2=G2E2MI-1)]
1370 LET M3=G2[2*I-1I
1380 LET M4=G2t2tIl
1390 LET L=«M3-m>/(M4-H2))*(C-M2)+f11
1395 LET L=(L*R)/(Q*S)
1400 WRITE FILE[3,P9LG$,H$,B,C,L
1410 LET P9=P9+i
1420 GOTO 0720
1234567891123456789212345678931234567894123456789512345673961234567897
0000000
-------
G-A-S C-H-R-0-*HK-0-G-R-A-P-H-Y MMHHHK-I-O-N S-Y-S-T-E-H G-A-S C-H-R-OH1-A-T-0-G-R-A-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-M
7/20/197? p/JGE 5 7/20/1979 PAGE 6
PROGRAM LISTING FOR GCIO SYMBOL TABLE FOR GC10
1234567891123456789212345678931234567894123456789512345678961234567897 SYMBOL REFERENCES
0 0 0 00 0 0
1430 REM 0110 0080
1440 REN ADD UNDETECTED COMPOUNDS TO DATA FILE 0112 0110
1450 FOR 1=1 TO F 0160 0100
1460 IF Fm=l THEN GOTO 1500 0180 0210
1470 READ FILE[4,3*I-H,G$ 0240 0190 0290 0400 0580
1475 IF G$='99999' THEN GOTO 1500 0255 0245
1480 WRITE FILE[3,P9J,G$," ",-9999,-9999,-9999,-9999 0300 0260
1490 LETP9=P9+1 0310 0360
1500 NEXT I 0330 0310
1510 REM 0370 0340
1520 REM CONTINUE INTO PROGRAM GC18 0410 0370 0470
1530 NOESC 0450 0410
1540 CHAIN "GC12" 0520 0440
0610 0530
0620 0680
0702 0630
0720 0790 0930 1050 1130 1420
0820 0760
CD 0960 0840
1080 0970
1160 1080
1200 1180
1250 1190
1310 1250
1320 1340
1350 1320
1390 1240 1300
1410 0966
J430 0730
1500 1460 1475
B 0720 0770 0910 1030 1110 1400
C 0720 0770 0910 0966 1030 1090 1100 1110 1190 1250
1320 1390 1400
D2* 0090 0250 0260 0280 0300 0390 0550 0560 0660 0870
0990
D3$ 0090 0300 0320 0420
04$ 0090 0960 0970
F 0096 0160 0180 0200 0820 1450
FLI3 0111 0420 0520 0570 0620 0720 0770 0910 1030 1110
1400 1480
FL#4 0170 0175 0176 0180 0830 0960 1170 1470
FC 0095 0965 1460
G$ 0090 0720 0760 0770 0840 0880 0900 0910 1000 1020
1234567891123456789212345678931234567894123456789512345678961234567897 1030 1110 1400 1470 1475 1480
0 0 0 0 0 0 0 02 1170
-------
0-A-S C-IHHHHK-^MHHHMHr ft-U-HHHl-T-I-O-N S-Y-S-T-E-fl
7/20/1979 PAGE 7
SYMBOL TABLE FOR GC10
SYWOL REFERENCES
G2C 0090 1190 1220 1230 1250 1260 1270 1280 1290 1320
1350 1360 1370 1380
H$ 0090 0720 0770 0910 1030 1110 1400
I 1310 1320 1330 1350 1360 1370 1380 1450 1460 1470
1500
II 0090 0960 1160
15 1160 1180 1250 1260 1270 1280 1290
17 0820 0830 0850 0960 0965 1170
J 0520 0530 0550 0560
J3 0960
K 0960 1080 1100
L 1090 1100 1105 1110 1390 1395 1400
HI 1200 1260 1350 1390
H2 1210 1270 1360 1390
H3 1220 1280 1370 1390
N4 1230 1290 1380 1390
P9 0610 0620 0670 0710 0720 0770 0780 0910 0920 1030
1040 1110 1120 1400 1410 1480 1490
oo 0 0702 1105 1395
°» R 0704 1105 1395
Rl 0960 1090
R2 0960 1090
R3 0960 1100
S 0706 1105 1395
T$ 0090 0170 0176 0248 0880 1010
V* 0090 0180 0830 0840
V0$ 0090 0620 0630 0660
-------
SECTION 13
PROGRAM GC11 - DIRECT AQUEOUS INJECTION
CONCENTRATION CALCULATION
GC11 is the program which calculates concentrations of samples prepared
by the direct aqueous injection method. It is essentially the same as
program GC09. The only difference is that this program asks the user for
the volume of the injection. Using the calibration equations, this program
calculates the mass in nanograms of each compound. It divides this mass by
the injection volume (in microliters) and then divides by 1000 to produce
the concentration in micrograms per liter.
There is one additional symbol used in GC11. It is Q, the volume of the.
injection.
87
-------
G-A-S C-fHHHHK-tHHHHMHf A-0-HHHK-I-G-N S-Y-S-T-£-H
7/20/1979 PACE 1
PROGRAM LISTING FOR GC11
1234567891123456789212345678931234567894123456789512345678961234567897
0 0 00 0 0 0
0010 REH -t=+=+=+=+=t=+=f=-»«*e+=+=4-sM-=+=+=+=+=+=+=+=+=+=frt=+r+=t=f=t
&3?59! + GASCHR01ATOGRAPHY AUTOMATION SYSTEM +
0030 REH + PROGRAM GC11, DIRECT AQUEOUS INJECTION PROCESSING +
0040 REN + BY: J. KOPKE 1I,T$
0175 CLOSE FILEMJ
0176 OPEN FILEt4,0],T*,200
0180 READ FILEC4,3*(F+1)-1],V»
0190 IF EOF(4) THEN GOTO 0240
0200 LET F=F*1
0210 GOTO 0180
0220 REH ——
0230 REN OPEN DATA FILE
0240 PRINT
0245 ON ERR THEN GOTO 0255
0248 PRINT "WHAT IS THE ID FOR THE INJECTION TO BE PROCESSED BY HETHOD
* ";Ttt3,6J!
0250 INPUT "? ",D2$
0255 ON ERR THEN STOP
0260 IF LEN(D2$)=8 THEN GOTO 0300
0270 PRINT
0280 PRINT "<7X7>';D»!' IS NOT A WflLID INJECTION ID.'
0290 GOTO 0240
0300 LET D3$='GC',D2$
G-A-S C-fHHHJ-A-T-0-G-R-A-P-H-Y A-U-T-0-H-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 pftGE 2
PROGRAM LISTING FOR GC11
1234567891123456789212345673931234567894123456789512345678961234567897
0000000
0310 ON ERR THEN GOTO 0330
0320 RENAME D3$,D»
0330 ON ERR THEN STOP
0340 IF SYS(7)O-48 THEN GOTO 0370
0350 DEWY =1
0360 GOTO 0310
0370 IF SYS<7)=-9 THEN GOTO 0410
0380 PRINT
0390 PRINT 'OX^THERE IS NO EXISTING DATA FOR INJECTION ID ";D2*;V
0410 ON ERR THEN GOTO 0450
0420 OPEN FIL£[3.0],D3«,31
0430 ON ERR THEN STOP
0440 GOTO 0520
0450 ON ERR THEN STOP
0460 DELAY =1
0470 GOTO 0410
0480 REM -------
0490 REH CHECK DATA FILE USABILITY FLAG
0520 READ FILEC3.1LJ
0530 IF J=l THEN GOTO 0610
0540 PRINT
0550 IF J=2 THEN PRINT "C7X7>'JD2*;" CANNOT BE USED BECAUSE THE REPOR
* T DID NOT HAVE A TOTAL AREA.'
05M) IF J=3 THEN PRINT •<7X7>';D2*?" CANNOT BE USED BECAUSE THE REPOR
f T HAS IN THE WRONG FORMAT."
0570 CLOSE FILE[3J
0580 GOTO 0240
0590 REH
06IOLETP9=2
0620 READ FILE[3,P9LW$
0630 IF Wtfl,7K>"HESSAG£' THEN GOTO 0702
0640 PRINT
0650 PRINT "THE FOLLOWING MESSAGE WAS PART OF THE REPORT FOR'
0660 PRINT" INJECTION ";D2$;": H!VO$
0670 LET P9=P9H
0680 GOTO 0620
0690 REH --- -~
0700 REH HATCH IDENTIFIER WITH CALIBRATION DATA
0702 INPUT " VOLUME OF THE INJECTION, IN HICROLITERS? ",Q
0708 PRINT
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
00
(HhS C-H-R-(Hh*-T-(HH?-A-P-H-V A-U-HHHhT-I-O-N S-Y-S-T-E-fl
7/20/J979 PAGE 3
PROGRAM LISTING FOR GC11
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0709 PRINT 'PLEASE BE PATIENT.'
0710 LET P9=P9+2
0720 READ FILE[3,P9],C$,H$,B,C
0730 IF EOF(3) THEN GOTO 1430
0740 REH
0750 REH SKIP UNEXPLAINED PEAKS
0760 IF G$0'XXXXXXXX' THEN GOTO 0820
0770 WRITE FILEC3,P9],G*,H*,B,C,-9999
0780 LET PfM>9+l
0790 GOTO 0720
0800 REN
0810 REH LOCATE HATCHING IDENTIFIER IN METHOD FILE
0820 FOR 17=1 TO F
0830 READ FILEC4,3*17-1],V4
0840 IF G$=Vt THEN GOTO 0960
0850 NEXT 17
0860 PRINT
0870 PRINT 'OX7>THE REPORT FOR INJECTION '?D2$?" CONTAINS A NANED PE
* AK WITH THE'
0880 PRINT ' IDENTIFIER "!G$!V BUT METHOD •;T»[3.63f' DOES NOT
* INCLUDE'
0890 PRINT ' THAT IDENTIFIER.'
0900 PRINT 'THEREFORE, THE CONCENTRATION OF ';&;' CANNOT BE CALCULATE
t D."
0910 WRITE FILE[3,P9],G*,H$,B,C,-9999
0920 LET P9=P9+1
0930 GOTO 0720
0940 REH
0950 REH CHECK WHETHER IDENTIFIER HAS BEEN CALIBRATED
0960 READ FILE[4,3*I73,D«,U,K,R1,R2,R3,J3
0965 LET FII7M
0966 IF C=-9999 THEN GOTO 1410
0970 IF D4$O"99/99/99' THEN GOTO 1080
0980 PRINT
0990 PRINT '<7X7>THE REPORT FOR INJECTION ';D2*;» CONTAINS A NAMED PE
• AK WITH THE'
1000 PRINT ' IDENTIFIER "ft* V BUT THAT IDENTIFIER HAS NEVER BE
* EN"
1010 PRINT ' CALIBRATED IN HETHOD ";T*t3,6]?V
1020 PRINT 'THEREFORE, THE CONCENTRATION OF ';G$!' CANNOT BE CALCULATE
t D."
1030 WRITE FILEC3,P9I,G*,H*,B,C,-9999
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
G-A-S C-H-R-0-N^-T-O-G-R-A-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 4
PROGRAM LISTING FOR GC11
1234567891123456789212345678931234567894123456799512345678961234567897
0000000
1040 LET P9=P9*1
1050 GOTO 0720
1060 REH
1070 REH CALCULATE CONCENTRATION USING REGRESSION EQUATION
1080 IF K=3 THEN GOTO 1160
1090 LET L=R1+R2*C
1100 IF K=2 THEN LET L=L+R3*C
1105 LET L=L/Q/1000
1110 WRITE FILE[3,P9],G$,H$,B,C,L
1120 LET P9=P9+1
1130 GOTO 0720
1140 REH
1150 REH CALCULATE CONCENTRATION USING INTERPOLATION
1160 LET I5=LEN(U)/8
1170 HAT READ FILE[4,3*I7+13,G2
1180 IF 15=1 THEN GOTO 1200
1190 IF DG2I2J THEN GOTO 1250
1200 LET M1=Q
1210 LET H2=0
1220 LET H3=G2[1]
1230 LET H4=G2C2]
1240 GOTO 1390
1250 IF CC THEN GOTO 1350
1330 LET 1=1+1
1340 GOTO 1320
1350 LET fUsG2C2*(M)-l]
1360 LET H2=G2C2*(1-1)1
1370 LET H3=G2C2*I-13
1380 LET H4=G2C2*IJ
1390 LET L=«H3-m)/(H4-H2MKC-M2)+Hl
1395 LET L=L/Q/1000
1400 WRITE FILE[3,P9],G*,H*,B,C,L
1410 LET P9=P9+1
1420 GOTO 0720
1430 REH
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
-------
G-A-S C4f-R-(HHI-T-0-G-R-A-P-4f-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-M G-A-S C-H-R-CHHK-0-G-R-A-P-H-Y A-U-HHHK-I-O-N S-Y-S-T-E-H
7/20/1979 PAGE 5 7/20/1979 PAGE 6
PROGRAM LISTING FOR GC11 SYMBOL TABLE FOR GC11
1234567891123456789212345678931234567894123456789512345678961234567897 SYMBOL REFERENCES
0000000
1440 REM ADO UNDETECTED COMPOUNDS TO DATA FILE 0110 0080
1450 FOR 1=1 TO F 0112 0110
1460 IF FCIJ=1 THEN GOTO 1500 0160 0100
1470 READ FILE[4,3*MLG$ 0180 0210
1475 IF G$="99999" THEN GOTO 1500 0240 0190 0290 0400 0580
1480 WRITE FILE£3,P9],G$,« ',-9999,-9999,-9999,-9999 0255 0245
1490 LETP9=P9+1 0300 0260
1500 NEXT I 0310 0360
1510 REN 0330 0310
1520 REM CONTINUE INTO PROGRAM GC18 0370 0340
1530NOESC 0410 0370 0470
1540 CHAIN 'GC12" 0450 0410
0520 0440
0610 0530
0620 0680
0702 0630
0720 0790 0930 1050 1130 1420
0820 0760
0960 0840
1080 0970
1160 1080
1200 1180
1250 1190
1310 1250
1320 1340
1350 1320
1390 1240 1300
1410 0966
1430 0730
1500 1460 1475
B 0720 0770 0910 1030 1110 1400
C 0720 0770 0910 0966 1030 1090 1100 1110 1190 1250
1320 1390 1400
D2$ 0090 0250 0260 0280 0300 0390 0550 0560 0660 0870
0990
D3$ 0090 0300 0320 0420
D4$ 0090 0960 0970
F 0096 OlM 0180 0200 0820 1450
ai3 0111 0420 0520 0570 0620 0720 0770 0910 1030 1110
1400 1480
at4 0170 0175 0176 0180 0830 0960 1170 1470
F[ 0095 0965 1460
G* 0090 0720 0760 0770 0840 0880 0900 0910 1000 1020
1234567891123456789212345678931234567894123456789512345678961234567897 1030 1110 1400 1470 1475 1480
0 0 0 0 0 0 0 G2 1170
-------
G-ft-S C-^-fHf-fl-HHHHi-P-H-Y fl-U-T-0-M-fl-T-I-O-M S-Y-S-T-E-M
7/20/1979 p/ujc 7
SYMBOL TftBLE FOR GC11
SYMBOL REFERENCES
88 i8 Isr250 126° I27°
H$ 0090 0720 0770 0910 1030 1110 1400
I 1310 1320 1330 1350 1360 1370 1380 1450 1460 1470
1$ 0090 0960 1160
15 1160 1180 1250 1260 1270 1280 1290
17 0820 0830 0850 0960 0965 1170
J 0520 0530 0550 0560
J3 0960
K 0960 1080 1100
L 1090 1100 1105 1110 1390 1395 1400
HI 1200 1260 1350 1390
H2 1210 1270 1360 1390
H3 1220 1280 1370 1390
H4 1230 1290 1380 1390
P9 0610 0620 0670 0710 0720 0770 0780 0910 0920 1030
1040 1110 1120 1400 1410 1480 1490
10 Q 0702 1105 1395
-* Rl 0960 1090
R2 0960 1090
R3 0960 1100
T* 0090 0170 0176 0248 0880 1010
V$ 0090 0180 0830 0840
VO* 0090 0620 0630 0660
-------
SECTION 14
PROGRAM GC12 - RETENTION TIME CALCULATION
GC12 is the program which calculates relative retention times or
capacity ratios. It is entered by chaining from any of the concentration
calculation programs (GC08, GC09, GC10, or GC11).
As the program begins, the method file and the injection data file are
already open, although at several places in the program, the data file is
closed and reopened to set the EOF function for that file back to zero.
The program reads from the method file the flag for the type of
retention time calculations and either the relative retention time reference
identifier or the capacity ratio dead time. It then branches to the
appropriate section of code.
To calculate relative retention times, this program first searches the
data file for the identifier of the relative retention time reference peak.
If that identifier does not appear in the data file, the program informs the
user that relative retention times cannot be calculated, and puts -9999 into
the injection data file as the relative retention time of every peak.
Conversely, if the program does ffnd the relative retention time reference
peak in the data file, it uses its retention time to calculate the relative
retention time of every peak in the data file and places those calculated
values into the data file. The formula for relative retention time is:
Rel. Retn. Time = Ret ' 100
The formula for capacity ratio is:
Capacity Ratio * - 1
92
-------
("GcosToITN fr
10, OR n J~"~\j
ENTER GC12
yes
(READ /
REFERENCE/
FROM I
METHOD FILE
fREAD PEAK/
FROM /
DATA FILE \
V
(PLACE REL./
RETN. T(MEf
INTO DATA I
FILE J
(READ PEAK/
FROM |
DATA FILE I
END
FILE?
(PLACE i
:AP. RATIO/
INTO I
DATA FILE '
CHAIN
GC13
Figure 10. Flowchart of Program GC12.
93
-------
TABLE 8. SYMBOL DEFINITIONS FOR PROGRAM GC12
B the absolute retention time of a peak
C the area of a peak
D3$ the name of the data file
G$ an identifier from a data file
H$ the peak type
12 the data file record number of the peak being processed
J the data file useability flag
L the calculated concentration
L2 the calculated relative retention time or capacity ratio
N$ the relative retention time reference peak or the capacity ratio
dead time as a string
Nl the type of method
N2 the type of retention time calculations
N2=l relative retention time
N2=2 capacity ratio
N3 retention time of a peak
N4 capacity ratio dead time
P9 the record number of the first peak in the data file
T$ the name of the method file
U$ the name of the user
V0$ a MESSAGE from the data file
94
-------
G-A-S MHHHHH-0-G-R-A-P-H-Y A-U-HHHJ-T-I-O-N S-Y-S-T-£-«
7/20/1979 PAGE i
PROGRAM LISTING FOR 6C12
1234567891123456787212345678931234567894123456789512345678961234567897
0000000
0010 REH +=+=+=+=+=H-a+=+=f =+=f=f=t=t=f =+=+=+=+=f=+=+=+=tr+=+=+=+=frf
0020 REH + GAS CHROHATOGRAPHY AUTOflflTION SYSTEM +
0030 REH + PROGRAH GC12, RETENTION TIHE CALCULATIONS +
0040 REH + BY: J. KOPKE (SHORCC), FEBRUARY 14, 1979 +
0045 REH + HOST RECENT REVISION: HARCH 21, 1979 +
0050 REH
0060 REN
0070 ESC
0080 ON ESC THEN GOTO 0100
0090 GOTO 0130
0100 ON ERR THEN GOTO 0102
0101 CLOSE FILER!
0102 ON ERR THEN STOP
0110NOESC
0120 CHAIN 'GCOO'
0130 DIH D3«10LG«83,H«2],N«8],T$[6],U«30],VO$[20J
0140 REH - •
G-fl-S C-^-^HHK-0-G-R-A-P-H-Y A-U-T-0-W-A-M-O-W S-Y-S-T-E-M
7/20/1979 PAGE 2
PROGRAM LISTING FOR GC12
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0390 PRINT ' RETENTION TIME IS ";N$5% BUT THE REPORT FOR INJECTIO
0400 PRINT • DOES NOT INCLUDE A PEAK WITH THAT IDENTIFIER,"
0410 PRINT 'THEREFORE, NO RELATIVE RETENTION TIMES CAN BE CALCULATED."
0420 LET I2=P9
0430 CLOSE FILER]
0440 OPEN FILER,0],D3$,31
0450 READ FILER, I2J,G$,H$,B,C,L
0460 IF EOF(3) THEN GOTO 0760
0470 WRITE FILER, I2LG$,H$,B,C,L,-9999
0480 LET 12=12+1
0490 GOTO 0450
0500 REH
0510 REH PUT RELATIVE RETENTION TIME IN DATA FILE
0520 LET N3=B
0530 LET I2=P9
0540 CLOSE FILER]
0550 OPEN FILER,01,D3$,31
0560 READ FILER, 123,G$,H*,B,C,L
0570 IF EOF(3) THEN GOTO 0760
0580 LET L2=(B/N3)>100
0590 WRITE FILE£3,I2],G$,H$,BJC,L,L2
0600 LET 12=12+1
0610 GOTO 0560
0620 REH
0630 REH CAPACITY RATIO
0640 LET N4=VAL
-------
G-A-S CMHMHHKHHr-R-A-P-H-Y A-U-T-O-M-A-T-I-O-fl S-Y-S-T-E-fl G-A-S C-H-R-0-H-A-T-O-G-R-A-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-fl
7/20/1979 PAGE 3 7/20/1979 PACE 4
PROGRAM LISTING FOR GC12 SYMBOL TABLE FOR 6C12
1234567891123456789212345678931234567894123456789512345678961234567897 SYMBOL REFERENCES
0
0800 NOESC 0100 0080
0810 CHAIN 'GC13" 0102 0100
0130 0090
0190 0220
0230 0200
0300 0340
0370 0310
0450 0490
0520 0320
0560 0610
0640 0240
0680 0730
0760 0460 0570 0690
B 0300 0450 0470 0520 0560 0580 0590 0680 0700 0710
C 0300 0450 0470 0560 0590 0680 0710
P3$ 0130 0160 0290 0390 0440 0550 0670 0760 0770
FLI3 0101 0160 0190 0280 0290 0300 0430 0440 0450 0470
0540 0550 0560 0590 0660 0670 0680 0710 0760 0770
10 FLI4 0170
°» G$ 0130 0300 0320 0450 0470 0560 0590 0680 0710
H* 0130 0300 0450 0470 0560 0590 0680 0710
12 0270 0300 0330 0420 0450 0470 0480 0530 0560 0590
0600 0650 0680 0710 0720
J 0160 0760 0770
L 0300 0450 0470 0560 0590 0680 0710
L2 0580 0590 0700 0710
N$ 0130 0170 0320 0390 0640
Nl 0170
N2 0170 0240
N3 0520 0580
N4 0640 0700
P9 0180 0190 0210 0230 0270 0420 0530 0650
T$ 0130 0170 0380
US 0130 0170
VO* 0130 0190 0200
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
-------
SECTION 15
PROGRAM GC13 - COMPOUND IDENTIFICATION AND DATA PROCESSING REPORT
GC13 is the program which prints the injection data processing report.
In doing so, it must also locate the true chemical name and CAS Registry
number for each of the named peaks. This program is entered by chaining
from the retention time calculation program, GC12. If the escape key is
pressed during the execution of GC13, the program chains back to the master
control program, GCOO.
As GC13 begins, both the injection data file and the method file are
already open, although in the program both of these files are closed and
promptly reopened to set the EOF functions for them back to zero. This
program also opens a temporary formatted output file where it places the
lines of the report as they are generated. This avoids having the program
monopolize the lineprinter while it searches other files for data.
The first section of this program fills the temporary formatted output
file. A record of information is read from the data file, and if that
record represents an unexplained peak, this program uses "UNEXPLAINED PEAK"
as the name of the compound and a null string as the CAS number. If the
record from the data file is a named peak, this program uses the compound
name(s) and CAS number(s) from the method file. If there is no matching
identifier in the method file, the program uses the string "(identifier -
NOT IN METHOD XXXX)" as the name of the compound and a null string as the
CAS number. The rest of the numeric items are also written into the
temporary file, although if the relative retention time is -9999 (indicating
that the item could not be calculated), the corresponding space is left
blank.
After all of the records of the data file have been transformed into
lines in the temporary file, the program copies the temporary file to the
lineprinter. Headings are printed and paging occurs.
When the entire temporary file has been transferred to the lineprinter,
all files except the method file are closed and the temporary file is
deleted. The program then asks if the user wants to process another
injection. If the answer is no, this program disables the escape key and
chains back to GCOO. If the answer is yes, this program disables the escape
key and chains back to the appropriate concentration calculation program, as
determined by the type of method flag in the method file.
97
-------
GC12
\"— (
ENTER GCtn
'
(READ
HEADINGS
FROM
METHOD FILE
READ 7
HEADINGS /
:ROM DATA
FILE V
READ PEAK/
=ROM DATA!
/READ NAME/
[ AND CAS [
1 FROM I
\METHOD FILE
{PLACE LINE/
DF REPORT/
NTO TEMP.I
FILE \
Figure 11. Flowchart of Program GC13.
98
-------
TABLE 9. SYMBOL DEFINITIONS FOR PROGRAM GC13
the absolute retention time of a peak
the area of a peak
the name of the data file
F$ the report title
6$ an identifier from a data file
H$ the peak type
* the control variable for a loop
15 the number of identifiers in the method file
16 the data file position of the peak being processed
I? the page number of the printed report
J the data file useability flag
^ the calculated concentration
L2 the calculated relative retention time or capacity ratio
Nl the type of method
Nl=l internal standards
Nl=2 purge and trap
Nl=3 liquid/liquid extraction
Nl=4 direct aqueous injection
N2 the type of retention time calculations
N2=l relative retention time
N2=2 capacity ratio
p9 the data file record number for the report title
Q$ the name of the temporary formatted output file
Q5$ a format for a PRINT USING statement
99
-------
TABLE 9. (Continued)
Q6$ a format for a PRINT USING statement
Q7$ the type of method
Q8$ a line being transferred from the temporary formatted output file
to the lineprinter
Q9$ the carriage return for Q8$
T$ the name of the method file
U$ the name of the user
V$ an identifier from the method file
V0$ a MESSAGE from the data file
Vl$ the name of the first compound associated with an identifier
V2$ the CAS number for Vl$
V3$ the name of the second compound associated with an identifier
V4$ the CAS number for V3$
V5$ the name of the third compound associated with an identifier
V6$ the CAS number for V5$
X$ the user's answer to a Y or N question
100
-------
G-fl-S C-^-fHHH-^HHHHHf-y A-U-HHf-A-T-I-O-N
7/20/1979
PROGRAM LISTING FOR GC13
S-Y-S-T-E-W
PAGE 1
G-fi-S C-H-fl-0-M-A-T-0-£H?-fl-P-«-y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-H
7/20/1979 PAGE 2
PROGRAM LISTING FOR GC13
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0390 REM OPEN TEMPORARY FORMATTED OUTPUT FILE
0400 LET 8$=*GCO*,T$[3,6]
0410 OPEN FILEt5,l],8$
0420 REH
0430 REM SKIP OVER ANY MESSAGES
0440 LET P9=2
0450 READ FILE[3,P9J,VO$
0460 IF VO$[1,710*MESSAGE" THEN GOTO 0510
0470 LET P9=P9+1
0480 GOTO 0450
0490 REM
0500 REM READ REPORT TITLE
0510 LET P9=P9+1
0520 READ FILE[3,P93,F$
0530 REM
0540 REM HATCH IDENTIFIER WITH NAME AND CAS NUMBFR
0550 LET 16=1
0560 READ FILEC3,I6+P9],G$,H*,B,C,L,L2
0570 IF EOF(3) THEN GOTO 0960
0580 IF G$=*XXXXXXXX* THEN GOTO 0670
0590 FOR 1=1 TO 15
0600 READ FILEC4,3*I-1],V$,V1$,V2$,V3$,V4$,V5$,V6$
0610 IF V$=G$ THEN GOTO 0700
0630 LET Vl$="(*,G$," - NOT IN METHOD ",T$t3,6],">"
0640 LET V2$="
0650 LET V3$=*99999*
0660 GOTO 0700
0670 LET Vl$=* UNEXPLAINED PEAK*
0680 LET V2$="
0690 LET V3$=*99999"
0700 LET 65$=**tt. lftW«itttttl««t*it*tt*l»4f***«t*«t# fttttttff
* Mf It MtMi *
0702 IF CO-9999 THEN GOTO 0710
0704 LET Q5$=Q5$[1,60],11
§ NOT DETECTED*
0706 PRINT FILE[5],USING 85$,I6,V1$,V2$
0708 GOTO 0870
0710 IF L2=-9999 THEN GOTO 0740
0720 LET Q5$=Q5$,* ttttf.tf
0730 GOTO 0750
0740 LET 85$=85$,*
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0010 REH f=*-=t=f=+=+=+=*=f=+=*=+=t=+=t=+=f=+=+=t=+=-f=+=f=+=t=+=-»-=+=4-
0020 REH + GAS CHROMATOGRAPHY AUTOMATION SYSTEM +
0030 REM + PROWAM GT13, COMPOUND IDENTIFICATION AND REPORT t
0040 REM 4 BY: J. KDPKE (SUORCC), FEBRUARY 15, 1979 +
0045 REM + MOST RECENT REVISION: APRIL 12, 1979 +
0050 REH
0060 REH
0070 ESC
0080 ON ESC THEN GOTO 1640
0090 DIM D3i[10],F$[30],G$[8],H$[2],e$[13],05$[132],Q6$[60],87$[30],68
* $[1331
0100 DIM Q9$[2],T$[6],U$[30],V$[8],VO$[20],V1$[40],V2$[11],V3$[40],V4$
* [1H,V5$[40],V6$[1H,X$[3]
0110 PAGE =132
0120 LET 06$=* IIIIIIIIIIIHHIIIIIIiillillttttttfHUH IHttttt
t Ml"
0130 REN
0140 REH DETERMINE TYPE OF PROCESSING
0150 READ FILf [4,1],T$,U$,N1,M2
o 0160 ON Nl THEN GOTO 0170, 0190, 0210, 0230
-> 0170 LET 67$=*INTERNAL STANDARDS*
0180 GOTO 0260
0190 LET Q7*="PURGE AND TRAP*
0200 GOTO 0260
0210 LET Q7*='LIQUID/LIQUIO EXTRACTION*
0220 GOTO 0260
0230 LET Q7$='DIRECT AQUEOUS INJECTION*
0240 REH
0250 REH SET EOF(3) AND EOF(4) BACK TO ZERO
0260 CLOSE FILE[4]
0270 OPEN FILE[4,OLT$,200
0280 RFJffi FILEC3,1],J,D3$
0290 CLOSE FILEC3]
0300 OPEN FILE[3,01,D3$,31
0310 REH
0320 REH COUNT IDENTIFIERS IN METHOD FILE
0330 LET 15=0
0340 READ FILE[4,3*(I5*1)-1LV$
0350 IF EOF(4) THIN GOTO 0400
0360 LET 15=15+1
0370 GOTO 0340
0380 REH
-------
G-fi-S C4f-R-0-H-fl-T-£MHl-A-P-H-Y A-U-HHHH-I-O-N S-Y-S-T-E-M G-A-S C-H-fl-0-«-A-T-0-G-R-A-P-H-Y A-U-HH1-A-T-I-0-N S-Y-S-T-E-M
7/20/1979 PAGE 3 7/20/1979 PAGE 4
PROGRAM LISTING FOR GC13 PROGRAM LISTING FOR GC13
CD
ro
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0000000
0750 LET Q5$=Q5S,"t«mttt.l
0760 IF LO-9999 THEN GOTO 0765
0762 IF G$O"XXXXmX" THEN LET Q5$=Q5$," NOT CALCULATED'
0763 GOTO 0770
0765 LET fl5$=Q5*," Lit*"
0770 IF L=-9999 THEN IF L2=-9999 THEN GOTO 0820
0780 IF L=-9999 THEN GOTO 0840
0790 IF L2=-9999 THEN GOTO 0860
0800 PRINT FIIECS],USING B5*,I6,V1$.V2$,H$,B,L2,C,L
0810 GOTO 0870
0820 PRINT FILEC5],USING e5*,I6,Vl$,V»,H*,B,C
0830 GOTO 0870
()840 PRINT FILEC5LUSING G5$,I6,V1$,V2J,HJ,B,L2,C
0850 GOTO 0870
0860 PRINT FILEC5LUSING Q5*»I6,V1$»V2$,H*,B,C.L
0870 IF V3*='99999' THEN GOTO 0910
0880 PRINT FILEC5],USING Q6$,V3*,V4*
0390 IF V5$="99999- THEN GOTO 0910
0900 PRINT FILE[5LUSING 06«>V5$,V6$
0910 PRINT FILEC53," "
W20 LET 16=16+1
0930 GOTO 0560
0940 REN
0950 REH PRINT HEADINGS ON LINEPRINTER
0960 ON ERR THEN GOTO 0962
0961 CLOSE FILEE3]
0962 ON ERR THEN GOTO 0964
0963 CLOSE FILEfSl
0964 ON ERR THEN GOTO 0966
0965 CLOSE FILEC6J
0966 ON ERR THEN STOP
0970 OPEN FILEI5,3],9$
0980 ON ERR THEN GOTO 1020
0990 OPEN FILEf6,lJ,"$LPT"
JOOO ON ERR THEN STOP
1010 GOTO 1050
1020 ON ERR THEN STOP
1030 DELAY =3
1040 GOTO 0980
1050 LET 17=1
1060 PRINT FILEC6L TAB(49);"GAS CHROMATOGRAPHY AUTONATION SYSTEM"
1070 PRINT FILEfAJ
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1080 PRINT FILEI6], TAB(34);"I-N-J-E-C-T-I-0-N D-A-T-A P-R-0-C-E-S
* -S-I-N-G R-E-P-G-R-T"
1090 PRINT FILEI6]
1100 PRINT FILEC6], TAB(29);
1110 PRINT FILEm.USING "ANALYST:
* NJECTION ID NUHBER: HHHtl",U»,D3$[3]
1120 PRINT FILEI6], TAB(29);
1130 PRINT FILH61.USING "METHOD NUHBER: MH R
* EPORT TITLE: ###f#l#f#f«HHHHMHflfi#it##l»«",T$[3)6],F$
1140 PRINT FILEC63, TflB(29)J
1150 PRINT FILEE6LUSING "METHOD TYPE: #itm*«*l«t»»i»»«iNii53 THEN IF LEN(Q8$K5 THEN GOTO 1280
1270 GOTO 1210
1280 LET 17=17+1
1231 LREAD FILEr53,QS*,89*
1282 IF EOF(5) THEN GOTO 1370
1290 PRINT FILE[6],n<12>"!
1295 PRINT FILEC6L TABU26);
1300 PRINT FILEL6LUSING "PAGE #",17
1310 PRINT FILEC6]
1320 GOSUB 1730
1330 LET 16=5
1340 GOTO 1230
1360 REM
1370 PRINT
1380 PRINT
* EING*
1390 PRINT
1400 ON ERR THEN GOTO 1402
CONFIRM PROCESSING COMPLETION
'INJECTION ";D3*[3J;" HAS BEEN PROCESSED, AND A REPORT IS B
PRINTED BY THE LINEPRINTER."
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891J23456789212345678931Z34567894123456789512345678961234567897
0000000 0000000
-------
G-A-S CHHHHHK-0-G-R-A-P-H-Y A-U-T-0-fHK-I-O-N S-Y-S-T-E-H G-A-S CHf*-
PROGRAM LISTING FOR GC13 PROGRAM LISTING FOR GC13
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
1401 CLOSE FILEC3J 1770 PRINT FILEf6J,' CAPACITY "J
1402 ON ERR THEN GOTO 1404 1780 PRINT FILEm," AREA OF CONCENTRATION IN"
1403 CLOSE FILEKJ 1790 PRINT FILEC63, TABt21);'CQHPOUND
-------
G-A-S C4f-R-0-N-A-T-
-------
G-fi-S C-JHHHHK^MHHHHHf A-U-HHHK-I-O-N S-Y-S-T-E-fl
7/20/1979 PAGE 9
SYMBOL TABLE FOR GC13
SYfBOL REFERENCES
0100 0600 0640 0680 0706 0800 0320 0840 0860
0100 0600 0650 0690 0870 0880
0100 0600 0880
0100 0600 0890 0900
0100 0600 0900
0100 1450 1460
o
01
-------
SECTION 16
PROGRAM GC14 - CONTROL STANDARDS CALCULATION
GC14 is the program which calculates percent recoveries for control
standards and prints the control standard report. It is entered by chaining
from the master control program, GCOO, and it returns control to that
program if the escape key is pressed.
As GC14 begins, a method file is already open, having been opened by
GCOO. GC14 first counts the identifiers in the method file. It then asks
the user for the injection ID of the control standard and opens the
corresponding injection data file. It also asks the user for the letter
name of the concentration pattern and opens the concentration pattern file.
Next, GC14 prints the headings for the control standard report. It then
loops through the method file. For each identifier in the method file, GC14
reads the prepared concentration from the concentration pattern file and
searches the data file for the calculated concentration. It then prints the
identifier, the prepared concentration, the calculated concentration, and
the percent recovery on the control standard report. Percent recovery is
calculated by the formula:
Percent Recovery = 100 • Measured Concentration
rercent Kecovery luu Prepared Concentration
When all of the identifiers have been covered, the .program closes the
concentration pattern file and the data file, and it asks if the user wants
to examine another control standard. It then either branches back to the
beginning or chains back to GCOO.
106
-------
TABLE 10. SYMBOL DEFINITIONS FOR PROGRAM GC14
A5 the prepared concentration
A6$ the name of the concentration pattern file
A7 the position of A8$ in A9$
A8$ the letter name of the concentration pattern
A9$ the alphabet
B the absolute retention time
C the peak area
02$ the injection ID
D3$ the name of the data file
F the number of identifiers in.the method file
G$ the identifier from the data file
H$ the peak type
I the control variable for loops
12 the control variable for a loop
J the data file useability flag
J=l good data
J=2 no TOTAL AREA
J=3 wrong format
J2 the data file processing status flag
J2=l has been processed
02=2 never processed
L the calculated concentration
L2 the relative retention time or capacity ratio
107
-------
TABLE 10. (Continued)
P8 the record number of the last record in the data file
P9 the record number of the first record in the data file which
represents a peak
Q5$ the format for a PRINT USING statement
T$ the name of the method file
V$ an identifier from the method file
V0$ an error message
X$ the user's answer to Y or N questions
GCOO
XV/-/ENTER ccW)
CONCENTRATION
PATTERN |
JONTROIA
'STANDARD!
REPORT
^HEADINGS/
/S—I '
rFOR NO.'
OF
(IDENTIFIERS;
/READ /
/ CONC. /
FROM DATA!
\ FILE \
Figure 12. Flowchart of Program GC14.
108
-------
G-A-S C4HMHHK-OHHHH>-H-Y A-U-T-0-H-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 1
PROGRAM LISTING FOR GC14
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0020 REH +" "GAS CHWWTOGRAPHY AufoHA?ION~SYSTEH " " *"*" "*+
0030 REH i- PROGRAM GC14, CONTROL STANDARDS CALCULATIONS +
0040 REH + BY: J. KOPKE (SWORCC), APRIL 3, 1979 +
0050 REM + MOST RECENT REVISION: APRIL 12, 1979 +
0060 REM •f=4=+=+='f=4=+=-f--f=+=+=+=t=t=-i-=+=-f=-i-=+-+=-j-=i--'i-=+=t=+s+=+=t=+
0070 REM
0080 DIM A6$[9hA»m,A9$[26LD2$[8LD3ttlOL(»[8LH«2],Q5$[80],T$[6
* J,V$[8LVO$C30LX*[3]
0090 LET A9$="ABCDEFGHIJKLMNOPQRSTUVUXYZ"
0100 ON ESC THEN GOTO 0130
0110 ESC
0120 GOTO 0220
0130 ON ERR THEN GOTO 0150
0140 CLOSE FILEC3J
0150 ON ERR THEN GOTO 0170
0160 CLOSE FILEm
0170 ON ERR THEN STOP
0180 NOESC
0190 CHAIN "GCOO"
0200 REM
0210 REH COUNT IDENTIFIERS IN METHOD FILE
0220 READ FILEt4,lJ»T$
0230 CLOSE FILER]
0240 OPEN FILEI4I,T*,200
0250 LET F=0
0260 READ FILEC4,3*(F+1)-1],V*
0270 IF EOF(4) THEN GOTO 0320
0280 LET F=F*1
0290 GOTO 0260
0300 REM _____—.
0310 REH OPEN DATA FILE
0320 PRINT
0330 ON ERR THEN GOTO 0350
0340 INPUT "WHAT IS THE INJECTION ID FOR THE CONTROL STANDARD? ",D2$
0350 ON ERR THEN STOP
0360 IF LEN(D2$)=8 THEN GOTO 0400
0370 PRINT
0380 PRINT "<7X7>";D2$!" IS NOT A VALID INJECTION ID."
0390 GOTO 0320
0400 LET D3*="GC*,D2*
0410 ON ERR THEN GOTO 0430
G-A-S C4HHHt-A-T-€-G-R-A-f-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-fl
7/20/1979 PAGE 2
PROGRAM LISTING FOR GC14
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0420 RENAME D3$,D3$
0430 ON ERR THEN STOP
0440 IF SYS(7)=J9 THEN GOTO 0480
0450 PRINT
0460 PRINT "OX7>THERE IS NO EXISTING DATA FOR INJECTION ID ";D2*;"."
0470 GOTO 0320
0480 ON ERR THEN GOTO 0520
0490 OPEN FILE[3,0],D3*,31
0500 ON ERR THEN STOP
0510 GOTO 0570
0520 ON ERR THEN STOP
0530 DELAY =1
0540 GOTO 0480
0550 REM
0560 REM CHECK DATA FILE USABILITY AND PROCESSING FLAGS
0570 READ FILE[3,1]>J,D3$,J2
0580 IF J=l THEN GOTO 0630
0590 PRINT
0600 IF JO2 THEN GOTO 0610
0602 PRINT "<7X7}"JD2*;" CANNOT BE USED BECAUSE THE REPORT DfD NOT"
0604 PRINT * HAVE A TOTAL AREA*
0606 GOTO 1420
0610 PRINT *OX7>"JD2$?" CANNOT BE USED BECAUSE THE REPORT WAS"
0612 PRINT * IN THE WRONG FORMAT.'
0620 GOTO 1420
0630 IF J2=l THEN GOTO 0690
0640 PRINT
0650 PRINT •<7X7>I1;D2$;' CANNOT BE USED FOR CONTROL STANDARD CALCULAT
* IONS UNTIL"
0652 PRINT • AFTER IT IS PROCESSED."
0660 GOTO 0130
0670 REM --••_.
0680 REH FIND FIRST AM) LAST ENTRIES IN DATA FILE
0690 LET P9=2
0700 READ FILE£3,P9J,VO$
0710 IF VOtfl,7]O"«ESSAGE" THEN GOTO 0740
0720 LET P9*P9+1
0730 GOTO 0700
0740 LET P9=P9+2
0750 LET P8=P9
0760 READ FILEr3»P8],0*
0770 IF EOFC3) THEN GOTO 0800
123456789I1234567892I2345678931234567894123456789512345678961234567897 1234567893123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-A-S C4HMHHK-0-G-R-A-P-H-Y A-U-T-0-H-A-T-I-O-fl S-Y-S-T-E-fl G-fr-S C-H-R-0-H-A-T-O-G-R-A-P-H-Y A-U-T-0-H-A-M-O-N S-Y-S-T-E-H
7/20/1979 PAGE 3 7/20/1979 PAGE 4
PROGRAM LISTING FOR GC14 PROGRAM LISTING FOR GC14
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1180 PRINT
1190 LET Q5*="
1195 REM —
1196 REM
1200 FOR 1=1 TO F
FILL IN TABLE
1360
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0780 LET P8=P8+1
0790 GOTO 0760 1190 LET Q5*=" iMiftf** l.fttt ft.lt* —f.#r
0800 LET P8=P8-1
0810 REN
0820 REM OPEN CONCENTRATION PATTERN FILE
0830 PRINT
0840 ON ERR THEN GOTO 0860
0850 INPUT 'WHAT IS THE CONCENTRATION PATTERN FOR THIS STANDARD? ",A8
* $
0860 ON ERR THEN STOP
OR70 LET A7=PGS(A9$,A8$,I)
0880 IF A7OO THEN GOTO 0920
0890 PRINT
0900 PRINT "<7X7>'";A8*T"' IS NOT A VALID LETTER."
0910 GOTO 0830
0920 LET A6*=T$,"000"
0930 LET A6«10-LEN(STR*(A7)>,9]=S7R$(A7»
0940 ON ERR THEN GOTO 0960
0950 RENAME A6$,A6$
0960 ON ERR THEN STOP
0970 IF SYS(7)=-9 THEN GOTO 1010
0980 PRINT
0990 PRINT "OX7>THERE IS NO EXISTING PATTERN NAMED ";AB$;"'."
1000 GOTO 0830
1010 ON ERR THEN GOTO 1050
1020 OPEN FILE[7,0],A6M
1030 ON ERR THEN STOP
1040 GOTO 1100
1050 ON ERR TIEN STOP
1060 DELAY =1
1070 GOTO 1010
1080 REM
1090 REM PRINT HEADINGS 1450 INPUT "TO YOU WANT A REPORT ON ANOTHER CONTROL STANDARD? (Y OR N
1100 PRINT
1110 PRINT
1120 PRINT TAB(15);"C-0-N-T-R-0-L S-T-A-N-D-A-R-D R-E-P-0-R-T"
1130 PRINT "INJECTION ID: «;D2*5 TAB(53)J"METHOD NUMBER: *;T»[3.6]
1140 PRINT "CONCENTRATION PATTERN: MASS; TAB(39);"CONCENTRATIONS IN
* HICROGRAMS/LITER"
1150 PRINT
1160 PRINT " PREPARED MEASURED PERCENT"
1170 PRINT "IDENTIFIER CONCENTRATION CONCENTRATION RECOVERED"
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931Z34567894123456789512345678961234567897
0000000 0000000
1210
1215
1220
1230
1240
1250
1260
1265
1266
1270
1280
1290
1300
1310
1320
1330
1340
1350
1360 NEXT I
1370 PRINT
1380 PRINT
1390 REM
1400 REM WRAP-UP PROCEDURE
1410 CLOSE FILEC7]
1420 CLOSE FILEC31
1430 PRINT
1440 ON ERR THEN GOTO 1460
1450 INPUT "PO YOU WANT A REPORT ON ANOTHER CONTROL STANDARD?
* ) ",X*
1460 ON ERR THEN STOP
1470 IF X$[1,11="Y" THEN GOTO 0320
1480NOESC
1490 CHAIN "GCOO"
READ FILE[4,3fI-ll,V$
IF V*="99999" THEN GOTO
READ FILE[7,I],A5
FOR I2=P9 TO P8 STEP 1
READ FILE[3,I2LG$,H$,B.C,L,L2
IF G$=V$ THEN GOTO 1270
NEXT 12
LET C=-9999
LET L=-9999
IF CO-9999 THEN GOTO 1310
PRINT USING G5*[1,27LV«,A5;
PRINT "NOT DETECTED"
GOTO 1360
IF LO-9999 THEN GOTO 1350
PRINT USING e5ttl,27],V*,A5;
PRINT "NOT CALCULATED"
GOTO 1360
PRINT USING e5*,V$,A5,L,L/A5*100
-------
G-A-S C4HMHHK-KHHHHH1-Y A-tHHHHK-I-O-N
7/20/1979
SYMBOL TABLE FOR GC14
MffiOL REFERENCES
0130
0150
0170
0220
0260
0320
0350
0400
0430
0480
0520
0570
0610
0630
0690
0700
0740
0760
0800
0830
0860
0920
0960
1010
1050
1100
1270
1310
1350
1360
1420
1460
AS
A6f
A7
A8$
A9$
8
C
D2$
03$
F
Fl.13
FUM
FLI7
0100
0130
0150
0120
0290
0270
0330
0360
0410
0440
0480
0510
0600
0580
0630
0730
0710
0790
0770
0910
0840
0880
0940
0970
1010
1040
1250
1270
1310
1215
0606
1440
1220
0080
0870
0080
0080
1240
1240
0080
0080
0250
0140
0220
0160
0660
0390
0540
1000
1070
1300
0620
1280
0920
0880
0850
0090
1265
0340
0400
0260
0490
0230
1020
0470 1470
1340
1320 1350
0930 0950 1020
0930
0870 0900 0990 1140
0870
1270
0360 0380 0400 0460 0602 0610 0650 1130
0420 0490 0570
0280 1200
0570 0700 0760 1240 1420
0240 0260 1210
1220 1410
S-Y-S-T-E-H G-A-S C-H-R-0-H-A-T-O-G-R-A-P-H-Y A-U-T-0-H-A-T-I-O-W
PAGE 5 7/20/1979
SYMBOL TABLE FOR GC14
SYMBOL REFERENCES
6$ 0080 0760 1240 1250
H$ 0080 1240
I 1200 1210 1220 1360
12 1230 1240 1260
J 0570 0580 0600
J2 0570 0630
L 1240 1266 1310 1350
L2 1240
P8 0750 0760 0780 0800 1230
P9 0690 0700 0720 0740 0750 1230
05$ 0080 1190 1280 1320 1350
T$ 0080 0220 0240 0920 1130
V* 0080 0260 1210 1215 1250 1280 1320 1350
VO* 0080 0700 0710
» 0080 1450 1470
S-Y-S-T-E-M
PAGE 6
-------
SECTION 17
PROGRAM GC15 - SPIKED SAMPLES CALCULATION
GC15 is the program which calculates the percent recovery of spiked
samples and prints a report on those statistics. It is entered by chaining
from the master control program, GCOO, and it chains back to that program if
the escape key is pressed.
As GC15 begins, a method file is already open, having been opened by
GCOO. GC15 first counts the identifiers in the method file. Then it asks
the user for the injection ID of the spike original, the letter name of the
concentration pattern for the spike added value, and the injection ID of the
spike final, and it opens the three corresponding files.
Next, the program prints the headings for the spiked sample report. It
then loops through the method file. It reads an identifier from the method
file and reads the spike added value from the concentration pattern file.
It loops through the first injection data file, finds the matching
identifier and reads its calculated concentration, and then loops through
the second injection data file, finds the matching identifier there, and
reads its calculated concentration. The percent recovery is calculated as
the line of data is printed. Percent recovery of spikes is calculated by
the formula:
D . D „ Final Concentration - Original Concentration
Percent Recovery = Added Concentration
When all of the identifiers in the method file have been handled, the
program either starts over or chains back to GCOO, at the option of the user.
112
-------
C GCOO \/A-(ENTER GCIS)
[CONCENTRATION
PATTERN I
INJECTION
ID NO. 2 .
READ /
CONC. /
IFROM DATA
\FILE NO. 1 \
I' READ
VALUE FROM
7
/ ADDED
VALUE FRC
\ PAT. FILE i
/ READ /
/ CONC. /
FROM DATA!
\ FILE NO. 2 \
NEXT
1 1 IDENTIFIER J
CHAIN
GC°°
Figure 13. Flowchart of Program GC15.
113
-------
TABLE 11. SYMBOL DEFINITIONS FOR PROGRAM GC15
A5 the spike added concentration
A6$ the name of the concentration pattern file
A7 the position of A8$ in A9$
A8$ the letter name of the concentration pattern
A9$ the alphabet
B the absolute retention time
C the peak area of the spike original
C2 the peak area of the spike final
D2$ the injection ID
D3$ the name of the data file
F the number of identifiers in the method file
G$ the identifier from the data file
H$ the peak type
I the control variable for loops
12 the control variable for loops
J the data file useability flag
0=1 good data
0=2 no TOTAL AREA
0=3 wrong format
02 the data file processing status flag
02=1 has been processed
02=2 never processed
L the relative retention time
114
-------
TABLE 11. (Continued)
12 the calculated concentration of the spike original
L3 the calculated concentration of the spike final
P6 the record number of the last record in the spike final data file
P7 the record number of the first record which describes a peak in the
spike final data file
P8 the record number of the last record in the spike original data file
P9 the record number of the first record which describes a peak in the
spike original data file
T$ the name of the method file
V$ the identifier from the method file
V0$ an error MESSAGE
X$ the user's response to Y or N questions
115
-------
G-A-S C-H-R-0-H-A-HHr-R-A-P-H-Y A-U-HHt-A-T-I-O-N S-Y-S-T-E-H
7/20/1979 PAGE 1
PROGRAM LISTING FOR GC15
1234567891123456739212345678931234567894123456789512345678961234567897
0000000
0010 REN *=+=+=+=+=+=+=-f=+=+=fr*=+=f=t=t=+ct=f=t=+'=f=+=t=*-=t=*=+=f=f
0020 REM + GAS CHROHATQGRAPHY AUTOHATION SYSTEM +
0030 REH + PROGRAM GC15, SPIKED SAMPLE CALCULATIONS *
0040 REH + BY: J. KQPKE (SHORCC), APRIL 5, 1979 +
0050 REH + HOST RECENT REVISION: HAY 2, 1979 +
0060 REH
0070 REN
0030 DIM A6$m,A8$tILA9*C26],I)2$C8],D3*[10LG*[8],ltt[2Lm6],V«8],
0090 LET A9f=«ABCDEFGHIJlNNOPQRSTUVWXYZ'
0100 ON ESC THEN GOTO 0130
0110 ESC
0120 GOTO 0240
0130 ON ERR THEN GOTO 0150
0140 CLOSE FILEE3J
0150 ON ERR THEN GOTO 0170
0160 CLOSE FILEI71
0170 ON ERR THEN GOTO 0190
0180 CLOSE FILEfOJ
0190 ON ERR THEN STOP
0200NOESC
0210 CHAIN "GCOO'
0220 REH
0230 REH COUNT IDENTIFIERS IN METHOD FILE
0240 READ FILEM, 1LTS
0250 CLOSE FILEI4]
0260 OPEN FIL£[41,T*,200
0270 LET F=0
0280 READ FIL£[4,3*(F+iMLV$
0290 IF EOF(4) THEN GOTO 0340
0300 LET F=F+1
0310 GOTO 0280
0320 REH --------
0330 REH OPEN SPIKE ORIGINAL DATA FILE
0340 PRINT
0350 ON ERR THEN GOTO 0370
0360 INPUT "WHAT IS THE INJECTION ID FOR THE UNSPIKED SAMPLE? ",D2$
0370 ON ERR THEN STOP
0380 IF LEN(D2*)=8 THEN GOTO 0420
0390 PRINT
0400 PRINT •<7X7>";D2$I' IS NOT A VALID INJECTION ID."
0410 GOTO 0340
G-A-S C4HI-0-H-A-T-0-G-R-A-P-H-Y A-U-THHt-A-T-I-O-N S-Y-S-T-E-H
7/20/1979 PAGE 2
PROGRAM LISTING FOR X15
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0420 LET D3*="GC',D2*
0430 ON ERR THEN GOTO 0450
0440RENAHE D3*,D3$
0450 ON ERR THEN STOP
0460 IF SYS(7)=-9 THEN GOTO 0500
0470 PRINT
0480 PRINT "<7X7>THERE IS NO EXISTING DATA FOR INJECTION ID H;D2*;V
0490 GOTO 0340
0500 ON ERR THEN GOTO 0540
0510 OPEN FILE[3,0],D3$,31
0520 ON ERR THEN STOP
0530 GOTO 0590
0540 ON ERR THEN STOP
0550 DELAY =1
0560 GOTO 0500
0570 REH
0580 REH CHECK DATA FILE USABILITY AND PROCESSING FLAGS
0590 READ FILE[3,1],J,D3$,J2
0600 IF J=l THEN GOTO 0690
0610 PRINT
0620 IF JO2 THEN GOTO 0660
0630 PRINT '<7X7>";D2$;' CANNOT BE USED BECAUSE THE REPORT DID NOT"
0640 PRINT • HAVE A TOTAL AREA"
0650 GOTO 2250
0660 PRINT 'C7>a>"5D2$;" CANNOT BE USED BECAUSE THE REPORT HAS"
0670 PRINT • IN THE WRONG FORMAT."
0680 GOTO 2250
0690 IF J2=l THEN GOTO 0760
0700 PRINT
0710 PRINT "<7X7>";D2*;» CANNOT BE USED FOR SPIKED SAMPLE CALCULATION
* S UNTIL"
0720 PRINT • AFTER IT IS PROCESSED."
0730 GOTO 0130
0740 REH
0750 REH FIND FIRST AND LAST ENTRIES IN DATA FILE
0760 LET P9=2
0770 READ FILE[3,F9J,W$
0780 IF VO*E1,7K>"HESSAGEB THEN GOTO 0810
0790 LET P9=P9f1
0800 GOTO 0770
0810 LET P9=P9+2
0820 LETP8=P9
1234567891123456789212345678931234567894123456789512345678961234567897 12345678911234567892123456789312345678941Z3456789512345678961234567897
0000000 0000000
-------
G-A-S C4Hi-0-fHK--H-Y A-U-HHHK-I-Q-N S-Y-S-T-E-fl G-A-S C-4HMHHH-0-(HHH>-H-Y A-U-HHHH-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 3 7/24/1979 PAGE 4
PROGRAM LISTING FOR GC15 PROGRAM LISTING FOR GC15
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0830 READ FILEC3,P8],G$
0840 IF EOF(3) THEN GOTO 0870
0850 LET P8=P8+1
0860 GOTO 0830
0870 LET P8=P8-1
0880 REM
0890 REH OPEN CONCENTRATION PATTERN FILE
0900 PRINT
0910 ON ERR THEN GOTO 0930
0920 INPUT "WAT IS THE CONCENTRATION PATTERN FOR THE SPIKE ADDED VALU
* ES? ",A8*
0930 ON ERR THEN STOP
0940 LET A7=POS(A9$,A3$,1)
0950 IF A7OO THEN GOTO 0990
0960 PRINT
0970 PRINT "<7X7y";A8*;1" IS NOT ft VALID LETTER."
0980 GOTO 0900
0990 LET A6«=H,"000"
1000 LET A6*C10-LEN(STR$(A7)),9J=STR$(A7)
1010 ON ERR THEN GOTO 1030
1020 RENAME A6$,A6$
1030 ON ERR THEN STOP
1040 IF SYS(7)=r9 THEN GOTO 1080
1050 PRINT ;
1060 PRINT "<7X7>THERF. IS NO EXISTING PATTERN NAMED "?A8$!"V
1070 GOTO 0900
1080 ON ERR THEN GOTO 1120
1090 OPEN FILE(7,OLA6$.4
1100 ON ERR THEN STOP
1110 GOTO 1170
1120 ON ERR THEN STOP
1130 DELAY =1
1140 GOTO 1080
H50 REH
1160 REN OPEN SPIKE FINAL DATA FILE
1170 PRINT
1180 ON ERR THEN GOTO 1200
1190 INPUT "WHAT IS THE INJECTION ID FOR THE SPIKED SAMPLE? «,D2*
1200 ON ERR THEN STOP
1210 IF LEN(D2$S=8 THEN GOTO 1250
1220 PRINT
1230 PRINT "<7X7>';D2f;" IS NOT A VALID INJECTION ID."
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1240 GOTO 1170
1250 LET D3$="GC",D»
1260 ON ERR THEN GOTO 1280
1270 RENAME D3$,D3»
1280 ON ERR THEN STOP
1290 IF SYS<7)=-9 THEN GOTO 1330
1300 PRINT
1310 PRINT "<7X7>THERE IS NO EXISTING DATA FOR INJECTION ID ";D2*!V
1320 GOTO 1170
1330 ON ERR THEN GOTO 1370
1340 OPEN FILECOiOJ,03$,31
1350 ON ERR THEN STOP
1360 GOTO 1420
1370 ON ERR THEN STOP
1380 DELAY =1
1390 GOTO 1330
1400 REH
1410 REH CHECK DATA FILE USABILITY AND PROCESSING FLAGS
1420 READ FILE[0,1LJ,D3$.J2
1430 IF J=l THEN GOTO 1520
1440 PRINT
1450 IF JO2 THEN GOTO 1490
1460 PRINT "<7X7>';D2J;" CANNOT BE USED BECAUSE THE REPORT DID NOT"
1470 PRINT ' HAVE A TOTAL AREA"
1480 GOTO 2250
1490 PRINT "<7X7>";D2t?" CANNOT BE USED BECAUSE THE REPORT WS"
1500 PRINT " IN THE WRONG FORMAT.'
1510 GOTO 2250
1520 IF J2=l THEN GOTO 1590
1530 PRINT
1540 PRINT "<7X7>";D2l;" CANNOT BE USED FOR SPIKED SAMPLE CALCULATION
* S UNTIL"
1550 PRINT • AFTER IT IS PROCESSED."
1560 GOTO 0130
1570 REH
1580 REH FIND FIRST AND LAST ENTRIES IN DATA FILE
1590 LET P7=2
1600 READ FILHO>P7],VO*
1610 IF VO*C1,71O'HESSAGE" THEN GOTO 1640
1620 LET P7=P7+1
1630 GOTO 1600
1640 LET P7=P7+2
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
CD
Cfr-S C-H-S-0-M-A-T-O-Cr-R-fl-P-H-Y A-U-T-Q-il-A-T -I-O-N 3-Y-S-T-E-H
7/20/1979 PAGE 5
PROGRAM LISTING FOR GC15
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1650 LET P6=P7
1660 READ FILE[0,P6J,G$
1670 IF EOF(O) THEN GOTO 1700
1680 LET P6=P6+1
1690 GOTO 1660
1700 LET P6=P6-1
1710 REH
1720 REH
1730 PRINT
1740 PRINT
1750 PRINT
PRINT HEADINGS
R-E-P-0-R-T"
";B3*[3,10]5 TAB(53)i"ME
TABU7)?"S-P-I-K-E-D S-AHI-P-i-E
1760 READ FILE[3,lLJ,D3t,J2
1770 PRINT "INJECTION ID FOR SPIKE ORIGINAL:
* THOD NUMBER: ";T«3,6]
1780 PRINT •CONCENTRATION PATTERN FOR SPIKE ADDED VALUE: ";A8*
1790 READ FILE[0,1],J,D3*,J2
1800 PRINT "INJECTION ID FOR SPIKE FINAL: "!D3fC3,10]
1810 PRINT "CONCENTRATIONS IN NICROGRAMS/LITER"
1820 PRINT
1830 PRINT * ORIGINAL ADDED FINAL
* PERCENT"
1840 PRINT "IDENTIFIER CONCENTRATION CONCENTRATION CONCENTRATION
* ECOVERED"
1850 PRINT " ----- -
I860 REN
1870 REN FILL IN CHART
1880 FOR 1=1 TO F
1890 READ FILEC4,3«I-l],Vi
1900 IF V*="99999" THEN GOTO 2200
1910 READ FILEC7,IJ,A5
1920 FOR I2=P9 TO P8
1930 READ FILEC3,I2],G*,H$,B,C,L,L2
1940 IF G*=V$ THEN GOTO 1960
1950 NEXT 12
1955 LET C=-9999
1956 LET L=-9999
1960 FOR I2=P7 TO P6
1970 READ FILE[O.I2].G$,H$,B,C2,L3,L2
1980 IF G$=V$ THEN GOTO 2000
1990 NEXT 12
1995 LETC2=-9999
C4HHH1-A-T-0-G-R-A-P-H-Y A-U-T-0-fl-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 6
PROGRAM LISTING FOR GC15
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1996 LET L3=-9999
2000 PRINT USING * «f*ttitft ",V$;
2010 IF CO-9999 THEN GOTO 2040
2020 PRINT ' NOT DETECTED "5
2030 GOTO 2080
2040 IF LO-9999 THEN GOTO 2070
2050 PRINT "NOT CALCULATED "5
2060 GOTO 2080
2070 PRINT USING" 1. Ml ",L5
2080 PRINT USING " 1.HI ",A55
2090 IF C2O-9999 THEN GOTO 2120
2100 PRINT " NOT DETECTED "!
2110 GOTO 2160
2120 IF L30-9999 THEN GOTO 2150
2130 PRINT "NOT CALCULATED "s
2140 GOTO 2160
2150 PRINT USING • t.«t ",L3!
2160 IF CO-9999 THEN IF LO-9999 THEN IF C2O^9999 THEN IF L3O-999
* 9 THEN GOTO 2190
2170 PRINT
2180 GOTO 2200
2190 PRINT USING '—*.#XML3-L)/A5*100
2200 NEXT I
2210 PRINT
2220 PRINT
2230 REN
2240 REH NRAP-UP PROCEDURE
2250 ON ERR THEN GOTO 2270
2260 CLOSE FILECO]
2270 ON ERR THEN GOTO 2290
2280 CLOSE FILEI3]
2290 ON ERR THEN GOTO 2310
2300 CLOSE FILEE7]
2310 ON ERR THEN STOP
2320 PRINT
2330 ON ERR THEN GOTO 2350
2340 INPUT "DO YOU WANT A REPORT FOR ANOTHER SPIKED SAHPLE? (Y OR N)
*2350 ON*ERR THEN STOP
2360 IF X$[1,1]="Y" THEN GOTO 0340
2370NOESC
2380 CHAIN "GCOO"
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-ft-S C-H-RHJ-M-fr-T-O-G-fl-A-P-tf-Y A-U-HHHK-I-O-N S-Y-S-T-E-M G-A-S C-H-fi-O-fM-T-O-G-R-A-P-H-Y
7/20/1979 PflGE 7 7/20/1979
SYMBOL TABLE FOR GC15 SYMBOL TABLE
SYMBOL REFERENCES SYMBOL REFERENCES
0130
0150
0170
0190
0240
0280
0340
0370
0420
0450
0500
0540
0590
0660
0690
0760
0770
0810
0830
0870
0900
0930
0990
1030
1080
1120
1170
1200
1250
1280
1330
1370
1420
1490
1520
1590
1600
1640
1660
1700
1960
2000
2040
2070
2080
0100 0730 1560
0130
0150
0170
0120
0310
0290 0410 0490 2360
0350
0380
0430
0460 0560
0500
0530
0620
0600
0690
0800
0780
0860
0840
0980 1070
0910
0950
1010
1040 1140
1080
1110 1240 1320
1180
1210
1260
1290 1390
1330
1360
1450
1430
1520
1630
1610
1690
1670
1940
1980
2010
2040
2030 2060
2120
2150
2160
2190
2200
2250
2270
2290
2310
2350
AS
A6*
A7
A8$
A9$
B
C
C2
D2*
D3t
F
FLtO
FLI3
FL#4
FL*7
C$
m
I
12
J
J2
L
L2
L3
P6
P7
P8
P9
T*
V*
VO*
X*
2090
2120
2110
2160
1900
0650
2250
2270
2290
2330
1910
0080
0940
0080
0080
1930
1930
1970
0080
1210
0080
1770
0270
0180
0140
0240
01M)
0080
0080
1880
1920
0590
0590
1930
1930
1970
1650
1590
0820
07M)
0080
0080
0080
0080
2140
2180
0680
2080
0990
0950
0920
0090
1970
1955
1995
0360
1230
0420
1790
0280
1340
0510
0250
1090
0830
1930
1890
1930
0600
0690
1956
1970
1996
1660
1600
0830
0770
0240
0280
0770
2340
1480
2190
1000
1000
0940
0940
2010
2090
0380
1250
0440
1800
0300
1420
0590
0260
1910
1660
1970
1910
1950
0620
1420
2040
2120
1680
1620
0850
0790
0260
1890
0780
2360
1510
1020
0970
2160
2160
0400
1310
0510
1880
1600
0770
0280
2300
1930
2200
1960
1420
1520
2070
2150
1700
1640
0870
0810
0990
1900
1600
1090
1060
0420
1460
0590
1660
0830
1890
1940
1970
1430
1760
2160
2160
1960
1650
1920
0820
1770
1940
1610
A-U-HHHK-I-O-N S-Y-S-T-E-M
PAGE 8
FORGC15
1780
0480 0630 0660 0710 1190
1490 1540
1250 1270 1340 1420 1760
1790 1970 2260
1760 1930 2280
1970 1930
1990
1450 1760 1790
1790
2190
2190
1960
1920
1980 2000
-------
SECTION 18
PROGRAM GC16 - DUPLICATE SAMPLES CALCULATION
GC16 is the program which calculates the difference between duplicate
samples and prints a report on those statistics. It is entered by chaining
from the master control program, GCOO, and it chains back to that program if
the escape key is pressed.
When GC16 begins, the method file is already open, and GC16 first counts
the number of identifiers in that method file. Then the program asks the
user for the injection ID numbers for the two members of the duplicate pair,
and it opens the two corresponding injection data files.
After the headings have been printed, the program begins to loop through
the method file. It reads an identifier from the method file and searches
the two data files for that identifier. It reads the concentrations from
the data files, and prints them and their absolute difference.
When all of the identifiers have been accounted for, the program asks
the user if it should start over. It then either branches back to the
beginning or chains back to GCOO.
120
-------
TABLE 12. SYMBOL DEFINITIONS FOR PROGRAM GC16
B the absolute retention time
C the peak area of the first member
C2 the peak area of the second member
D2$ the injection ID
D3$ the name of the data file
F the number of identifiers in the method file
G$ the identifier from the data file
H$ the peak type
I the control variable for loops
12 the control variable for loops
0 the data file useability flag
0=1 good data
0=2 no TOTAL AREA
0=3 wrong format
J2 the data file processing status flag
02=1 has been processed
02=2 never processed
L the relative retention time
L2 the calculated concentration of the first member
L3 the calculated concentration of the second member
121
-------
TABLE 12. (Continued)
P6 the record number of the last record in the second member data file
P7 the record number of the first record which describes a peak in the
second member data file
P8 the record number of the last record in the first member data file
P9 the record number of the first record which describes a peak in the
first member data file
T$ the name of the method file
V$ the identifier from the method file
V0$ an error MESSAGE
X$ the user's response to Y or N questions
ENTER GC16)
FOR
NUMBER
OF
IDENTIFIERS
(READ
CONC. f
:ROM DATA
FILE NO. 1 \
(READ /
CONC. /
:ROM DATAl
FILE NO. 2 V
L
Figure 14. Flowchart of Program GC16.
122
-------
no
G-A-S C-H-R-tH1-A-T-0-G-R-fl-P4f-Y A-U-T-0-H-A-T-I-04I S-Y-S-T-E-M
7/20/1979 PACE 1
PROGRAM LISTING FOR GC16
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0010 REH +=*=t=+=*=+=+=*=4=+=f=4«t=-l-=+=+=-f=+=+=+=-H=+=+r4=+=+=+=+=+rf
0020 REH «• GMOIWNflTOCRAPHY AUTONftTION SYSTEM f
0030 REN * PROGRAM GC16, DUPLICATE SAMPLES CALCULATIONS *
0040 REN + BY: j. KOPKE (SHORCC), APRIL 9, 1?79 +
0050 REH + HOST RECENT REVISION: APRIL 12, 1979 +
0060 REN t=*=+=+=f=t=+=+='f=+=+=+=+=+=+=+st=+=*rf=+=f=+=+=+=+=+=+=f=+
0070 REH
0080 DIH D2*C8I,D3tC10],G*[8],H$[2J,T*C6J,V$t8LVO«C303,)(*E3]
0090 ON ESC THEN GOTO 0120
0100 ESC
0110 GOTO 0210
0120 ON ERR THEN GOTO 0140
0130 CLOSE FILEE3]
0140 ON ERR THEN GOTO 0160
0150 CLOSE FILEEO]
0160 ON ERR THEN STOP
0170 NOESC
0180 CHAIN •GCOO"
0190 REN ----
0200 REN COUNT IDENTIFIERS IN HFJHQD FILE
0210 READ FILEC4,l],Tt
0220 CLOSE FILEH]
0230 OPEN FILEC4JiT$,200
0240 LET F=0
0250 READ FILEt4,3*'?D2$?' IS NOT A VALID INJECTION ID.
0380 GOTO 0310
0390 LET D3$="GC',D2$
0400 ON ERR THEN GOTO 0420
0410 RENAME D3$,D3$
0420 ON ERR THEN STOP
"?D2*
5-A-S MHHHHKHHHHHHH A-U-T-0-n-A-T-I-O-N S-Y-S-T-E-N
7/20/1979 PAGE 2
PROGRAM LISTING FOR GC16
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0430 IF SYS(7)=-9 THEN GOTO 0470
tWQ PRINT
0450 PRINT "<7X7>THERE IS NO EXISTING DATA FOR INJECTION ID "5D2$5V
0460 GOTO 0310
0470 ON ERR THEN GOTO 0510
0480 OPEN FILEE3,0],D3$,31
0490 ON ERR THEN STOP
0500 GOTO 0560
0510 ON ERR THEN STOP
0520 DELAY =1
0530 GOTO 0470
0540 REM ----------
0550 REM CHECK DATA FILE USABILITY AND PROCESSING FLAGS
0560 READ F!LH3,i],J,D3$,J2
0570 IF J=l THEN GOTO 0660
0580 PRINT
0590 IF JO2 THEN GOTO 0630
r ffiR :<7X7>mi|2S!
0620 GOTO i960
0630 PRINT •<7X7>"fD2t5" CANNOT BE USED BECAUSE THE REPORT WAS'
0640 PRINT' IN THE WRONG FORMAT.'
0650 GOTO 1960
0660 IF J2=l THEN GOTO 0730
0670. PRINT
0680 PRINT «<7X7>';D2$;' CANNOT BE USED FOR SPIKED SAMPLE CALCULATION
0690 PRINT • AFTER IT IS PROCESSED."
0700 GOTO 0120
07io REH -------
0720 REH FIND FIRST AND LAST ENTRIES IN DATA FILE
0730 LET P9=2
0740 READ FILE[3,P91,VO*
0750 IF VO*[1,71O'HESSAGE" THEN GOTO 0780
0760 LET P9=P9+1
0770 GOTO 0740
0780 LET P9=P9+2
0790 LET P8=P9
0800 READ FILE[3,P8J,G$
0810 IF EOF(3) THEN GOTO 0840
0820 LET P8=P8+1
0830 GOTO 0800
REPORT D,D HOT-
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
"000000 0000000
-------
3-A-S C4H-0-fHK-";D2$;* IS NOT A VALID INJECTION ID."
0940 GOTO 0870
0950 LET D3$=*GC",D2$
0960 ON ERR THEN GOTO 0980
0970 RENAME D3$,D3*
0980 ON ERR THEN STOP
0990 IF SYS(7)=-9 THEN GOTO 1030
1000 PRINT
1010 PRINT "<7X7>THERE IS NO EXISTING DATA FOR INJECTION ID ";D2$?V
1020 GOTO 0870
.P. 1030 ON ERR THEN GOTO 1070
1040 OPEN FILE[0,01.03$,31
1050 ON ERR THEN STOP
1060 GOTO 1120
1070 ON ERR THEN STOP
1080 DELAY =1
1090 GOTO 1030
1100 REM
1110 REN CHECK DATA FILE USABILITY AND PROCESSING FLAGS
1120 READ FILECO,1J,J,D3$,J2
1130 IF J=l THEN GOTO 1220
1140 PRINT
1150 IF JO2 THEN GOTO 1190
1160 PRINT "<7Xr>",Jt2t',' CANNOT BE USED BECAUSE THE REPORT DID NOT"
1170 PRINT ' HAVE A TOTAL AREA"
1180 GOTO 1960
1190 PRINT "<7X7>';D2$;» CAWWT BE USED BECAUSE THE REPORT HAS"
1200 PRINT " IN THE WRONG FORMAT.•
1210 GOTO 1960
1220 IF J2=l THEN GOTO 1290
1230 PRINT
1240 PRINT "C7X7>'SD2$!" CANNOT BE USED FOR SPIKED SAMPLE CALCULATION
» S UNTIL"
ro
G-A-S C4HMHHK-*HHHH>-H-Y A-U-HHHK-I-O-fl S-Y-S-T-E-fl
PROGRAM LISTING FOR GC16
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1250 PRINT • AFTER IT IS PROCESSED.•
1260 GOTO 0120
1270 REM
1280 REH FIND FIRST AND LAST ENTRIES IN DATA FILE
1290 LET P7=2
1300 READ FILE£0,P73,VO$
1310 IF VOttl,7K>"MESSAGE" THEN GOTO 1340
1320 LET P7*P7+1
1330 GOTO 1300
1340 LET P7=P7+2
1350 LET P6=P7
1360 READ FILECO,P61,G$
1370 IF EOF(O) THEN GOTO 1400
1380 LET P6=P6+1
1390 GOTO 1360
1400 LET P6=P6-1
1410 REM —
1420 REH PRINT HEADINGS
1430 PRINT
1440 PRINT
1450 PRINT TAB(13);"D-U-P-L-HHK-E S-*-H-P-L-£-S R-E-P-O-fi-T"
;D3$t3,10J; TAB(53)!"HETH
TAB(13);"D-U-P-L-HHK-E S-*-H-P-L-£-S
1460 READ FILEC3,1LJ,D3$,J2
1470 PRINT "INJECTION ID FOR FIRST MEMBER:
* CD NUMBER: ••,1*13,61
1480 READ FlL£tO,lLJ,D3*,J2
1490 PRINT 'INJECTION ID FOR SECOND MEMBER: >;D3$[3.10J
1500 PRINT "CONCENTRATIONS IN HICROGRAMS/LITER"
1510 PRINT
FIRST SECOND ABSOLUTE"
CONCENTRATION CONCENTRATION DIFFERENCE1
1520 PRINT
1530 PRINT
1540 PRINT
1550 REH
1560 REM
1590
1600
1610
1620
1630
1640
•IDENTIFIER
1650
FILL IN CHART
FOR 1=1 TO F
READ FIL£[4,3*I-1].V$
IF V$="99999" THEN GOTO 1910
FOR I2=P9TOP8
READ FILE[3,I2],G*,H*,B,C,L,L2
IF G*=V( THEN GOTO 1660
NEXT 12
LETC=-9999
LETL=-9999
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-fl-S C4HMHHK-
-------
G-A-S CHffl-0-H-A-T-O-G-R-A-P-H-Y A-U-T-Q-M-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 1
PROGRAM LISTING FOR GC17
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0010 REM +=t=+=t=t=f=f=+=+=t=t=t=-»-=4-=+=t=+=+=+=f=f=+=+=f=+=+=t=+=+=t
0020 REM + GAS CHROMATOGRAPHY AUTOMATION SYSTEM +
0030 REH + PROGRAM GC17, SURROGATE SPIKE CALCULATIONS *
0040 REN + BY: J. KOPKE (SHORCC), APRIL 12, 1979 +
0050 REM + MOST RECENT REVISION: APRIL 12, 1979 +
0060 REM +=t=f=+=+=+=4=+=+=-f=+=f=+=+=t=-f=t=+=+=f=+=+=+=+=t=+=<-=+=+=+
0070 REM
0080 DIM D2$[8LD3$E10LG«8],H$[2M$[6],Vtt8],VOtt30],Vl«40],V7$[83
* ,X«3J
0090 ON ESC THEN GOTO 0120
0100 ESC
0110 GOTO 0190
0120 ON ERR THEN GOTO 0140
0130 CLOSE FILEC3]
0140 ON ERR THEN STOP
0150 NOESC
0160 CHAIN "GCOO"
0170 REH -------
_, 0180 REM COUNT IDENTIFIERS IN METHOD FILE
w 0190 READ FILEH,1J,T*
0 0200 CLOSE FILEM]
0210 OPEN FILE[41,T$,200
0220 LET F=0
0230 READ FILEE4i3«F*lMJiV*
0240 IF EOF(4) THEN GOTO 0290
0250 LET F=F+1
0260 GOTO 0230
0270 REH ------
0280 REM OPEN DATA FILE
0290 PRINT
0300 ON ERR THEN GOTO 0320
0310 INPUT 'WHAT IS THE INJECTION ID FOR THE SURROGATE SPIKE? ",D2*
0320 ON ERR THEN STOP
0330 IF LEN(D2*)=8 THEN GOTO 0370
0340 PRINT
0350 PRINT "OXT^JIB*;* IS NOT A VALID INJECTION ID."
0360 GOTO 0290
0370 LET D3*="GC",D2$
0380 ON ERR THEN GOTO 0400
0390 RENAMF D3»,D3I
0400 ON ERR THEN STOP
0410 IF SYS(7)=-9 THEN GOTO 0450
G-A-S C-H-R-0-M-A-T-O-G-R-ft-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-EH1
7/20/1979 PAGE 2
PROGRAM LISTING FOR GC17
1234567891123456789212345678931234567894123456739512345678961234567897
0000000
0420 PRINT
0430 PRINT "<7X7>THERE IS NO EXISTING DATA FOR INJECTION ID ';D2$;"."
0440 GOTO 0290
0450 ON ERR THEN GOTO 0490
0460 OPEN FILE[3,0],D3$,31
0470 ON ERR THEN STOP
0480 GOTO 0540
0490 ON ERR THEN STOP
0500 DELAY =1
0510 GOTO 0450
0520 REM
0530 REM CHECK DATA FILE USABILITY AND PROCESSING FLAGS
0540 READ FILE13,1],J,D3$,J2
0550 IF J=l TICN GOTO 0640
0560 PRINT
0570 IF J02 THEN GOTO 0610
0580 PRINT H<7X7>*;D2$?* CAMiOT BE USED BECAUSE THE REPORT DID NOT'
0590 PRINT ' HAVE A TOTAL AREA'
0600 GOTO 1210
0610 PRINT "<7>O>"5D2*;e CANNOT BE USED BECAUSE THE REPORT HAS'
0620 PRINT ' IN THE WRONG FORMAT."
0630 GOTO 1210
0640 IF J2=l THEN GOTO 0710
0650 PRINT
0660 PRINT 'C7X7>";D2$511 CANNOT BE USED FOR SURROGATE SPIKE CALCULAT!
* ONS UNTIL'
0670 PRINT ' AFTER IT IS PROCESSED.'
0680 GOTO 0120
0690 REM
0700 REM LOCATE DATA
0710 PRINT
0720 ON ERR THEN GOTO 0740
0730 INPUT 'WHAT IS THE IDENTIFIER FOR THE SURROGATE SPIKE COMPOUND?
* ',V7*
0740 ON ERR THEN STOP
0750 FOR 1=1 TO F
0760 READ FILE[4,3*I-1],V*,V1*
0770 IF V$=V7* THEN GOTO 0820
0780 NEXT I
0790 PRINT
0800 PRINT "<7X7>THERE IS NO IDENTIFIER '5V7*;' IN METHOD ';T*[3,6];R
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
-------
G-A-S C-4HMHHK-0-G-R-A-P-H-Y A-U-T-0-H-A-T-I-O-N S-Y-S-T-E-H G-A-S C-4H?-0-ff-A-T-0-G-R-A-P-H-V A-U-HHf-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 3 7/20/1979 PAGE 4
PROGRAM LISTING FOR CC17 PROGRAM LISTING FOR GC17
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123*56789212345678931234567894123456789512345678961234567897
0000000 0000000
0810 GOTO 1210 1210 ON ERR THEN GOTO 1230
0820 LET P9=2 \m &OSE FILET3]
0830 READ FILEI3,P9],VO$ 1230 ON ERR THEN STOP
0840 IF VOttl,7K>'MESSAGE' THEN GOTO 0870 1240 PRINT
0350 LET P9=P9+1 1250 ON ERR THEN GOTO 1270
0660 GOTO 0830 1260 INPUT 'DO YOU WANT A REPORT ON ANOTHER SURROGATE SPIKE? (Y OR N)
0870 LET P9=P9+2 * ">x*
0880 READ FILE13,P9],G*,H*,B,C,L,L2 J2/0 ON ERR THEN STOP
0890 IF EOFttlOl THEN GOTO 0930 }?80 £JS[M3 Y THEH GOTO 029°
0900 PRINT 1290 N^SC
0910 PRINT '<7X7>IDENTIFIER -;V7*!" DAS NOT DETECTED IN INJECTION '3D 1300 CHAIN "GCM"
* 2$?".'
0920 GOTO 1210
0930 IF G$=V7$ THEN GOTO 0960
0940 LET P9=P9tI
0950 GOTO 0880
0960 IF 0-9999 THEN GOTO 0900
0970 IF LO-9999 THEN GOTO 1010
0980 PRINT
0990 PRINT "<7X7>THE CONCENTRATION OF MG*?' HAS NOT CALCULATED DURI
» NG PROCESSING.1
1000 GOTO 1210
1010 PRINT .
1020 PRINT 'WHAT IS THE PREPARED CONCENTRATION OF -;V7$!" IN'5
1030 ON ERR THEN GOTO 1050
1040 INPUT ' HICROGRAHS/LITER? ",A5
1050 ON ERR THEN STOP
1060 REH
1070 RBI PRINT REPORT
1080 PRINT
1090 PRINT
1100 PRINT TABUS) J'S-HJ-RHHHJ-A-T-E S-P-HC-E R-E-P-0-R-T"
1110 PRINT 'INJECTION ID: ";D2$; TAB(54);"METHOD NUMBER: ";TS[3.6I
1120 PRINT 'PREPARED CONCENTRATION OF ';V1$;': '!
1130 PRINT USING ' l.tff.AS
1140 PRINT USING 'CALCULATED CONCENTRATION: I.W.L
1150 PRINT USING 'PERCENT RECOVERED: —t,tt',L/A5*100
1160 PRINT 'COfCENTRATIONS IN HICROGRAHS/LITER*
1170 PRINT
1180 PRINT
1190 REM
1200 REM URAP-UP PROCEDURE
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-A-S C4HMHI-A-T-(MHHHMt-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-M G-A-S C4HMH1-A-T-(H3-fi-ft-P-H-Y A-U-T-Q-M-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 5 7/20/1979 PAGE 6
SYMBOL TABLE FOR GC17 SYMBOL TABLE FOR GC17
SYMBOL REFERENCES SYMBOL REFERENCES
2J20 0090 0680 V$ 0080 0230 0760 0770
$$ 0}20 m 0080 0830 0840
0190 0110 Vl$ 0080 0760 1120
§| 8| 0360 W. ,280 g' *" W1» <*• '«
0370 0330
0400 0380
0450 0410 0510
0490 0450
0540 0490
0610 0570
0640 0550
0710 0640
0740 0720
0820 0770
0830 0860
0870 0840
rt 0880 0950
ro 0900 0960
0930 0890
0960 0930
1010 0970
1050 1030
1210 0600 0630 0810 0920 1000
1230 1210
1270 1250
AS 1040 1130 1150
B 0880
C 0880 0960
02$ 0080 0310 0330 0350 0370 0430 0580 OMO 0660 0910
0990 1J10
D» 0080 0370 0390 0460 0540
F 0220 0230 0250 0750
FLI3 0130 0460 0540 0830 0880 1220
FLI4 0190 0200 0210 0230 0760
G$ 0080 0880 0930
K$ 0080 0880
I 0750 0760 0780
J 0540 0550 0570
J2 0540 0640
L 0880 0970 1140 1150
L2 0880
P9 0820 0830 0850 0870 0880 0940
T$ 0080 0190 0210 0800 1110
-------
SECTION 20
PROGRAM 6C18 - REPLICATE STATISTICS CALCULATION
GC18 is the program which calculates replicate statistics and prints a
report. It is entered by chaining from the master control program, GCOO,
and it chains back to that program if the escape key is pressed.
When GC18 begins, the method file is already open, and the program
counts the number of identifiers in that file. The program then asks the
user for the injection ID for a sample, and opens the corresponding
injection data file. The program then reads each identifier from the method
file and locates the calculated concentration of each identifier in the data
file. It places the concentration in array 0, and then it closes the data
file and goes back to ask the user for another injection ID.
When the user types "END" as an injection ID (or when ten replicates
have been entered) the program begins to print the report. It prints the
headings first, and then fills in the table. It reads the replicate
concentrations for each identifier from array 0, calculates the mean
concentration and standard deviation, and prints these statistics.
When all of the identifiers have been dealt with, the program asks the
user if it should start over. It then either branches back to the beginning
or chains back to GCOO.
133
-------
TABLE 14. SYMBOL DEFINITIONS FOR PROGRAM GC18
B the absolute retention time
C the peak area
D2$ the injection ID
D3$ the name of the data file
F the number of identifiers in the method file
G$ the identifier from the data file
H$ the peak type
I the control variable for loops
1$ the superstring of injection ID numbers for replicates
12 the control variable for loops
J the data file useability flag
J=l good data
J=2 no TOTAL AREA
J=3 wrong format
J2 the data file processing status flag
J2=l never processed
J2=2 processed
L the calculated concentration
L2 the relative retention time or capacity ratio
0() the array of calculated concentrations of replicates
P8 the record number for the last peak in the data file
P9 the record number for the first peak in the data file
R4 the standard deviation
134
-------
TABLE 14. (Continued)
R5 the average concentration (arithmetic mean)
R6 the number of replicate injections
R7 the number of replicates of an individual compound
R8 the sum of the measured concentrations (used in calculating the
average and the standard deviation)
R9 the sum of the squares of the measured concentrations (used in
calculating the standard deviation)
T$ the name of the method file
V$ the identifier from the method file
V0$ an error MESSAGE
X$ the user's response to a Y or N question
GCOO
yes
/ READ I
/ CONC. /
FROM DATA
\ FILE \
MEAN
AND
STANDARD
EVIATIO
CHAIN
\-ll- (
GCOO
Figure 16. Flowchart of Program GC18.
135
-------
to
cn
G-A-S C-H-R-0-fl-A-T-O-G-fl-A-P-H-Y A-U-T-D-14-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 1
PROGRAM LISTING FOR GC18
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0020 REM +" 'GAS'CHROMATOGRAPHY «JTOMATION~SYSTEM +
0030 REH 4 PROGRAM GC18, REaiCATE STATISTICS CflLCUUnONS +
0040 REM + BY: J. KOPKE (SHORCC), APRIL 16, 1979 +
0050 REM + MOST RECENT REVISION: APRIL 16, 1979 *
0060 REM +=+=+=+=+a*=+=+='l-=f=+=+=f=ta+=t=+=t=+=+=+=t=+at=+=+=+=4-=+=+
0070 REM
0080 DIM D2$(8],D3»[10],G$[8],H«[2],I$[80],0[60,10],T$[6],Vi[8],VO$[30
* M«t3J
0090 ON ESC THEN GOTO 0120
0100 ESC
0110 GOTO 0190
0120 ON ERR THEN GOTO 0140
0130 CLOSE FILEE3]
0140 ON ERR THEN STOP
0150NOESC
0160 CHAIN "GCOO"
0170 REM —
rf 0180 REM COUNT IDENTIFIERS IN METHOD FILE
0190 READ FILEE4,l],r$
0200 CLOSE FILEI4J
0210 OPEN FILEI4LT*, 200
0220 LET F=0
0230 READ FIL£[4,3»(F+1MJ.V»
0240 IF EOF(4) THEN GOTO 0290
0250 LET F=F+1
0260 GOTO 0230
0270 REH —
0280 REN OPEN DATA FILE
0290 PRINT
0300 PRINT "ENTER THE INJECTION ID NUMBERS FOR THE REPLICATE INJECTION
* S "
0310 PRINT "TYPE 'END' TO TERMINATE THE LIST."
0320 LET R6=0
0330 LET I$="
0340 PRINT .
0350 IF R6C10 THEN GOTO 0390
0360 PRINT '<7X7>YOU HAVE ENTERED TEN REPLICATES, HHICN IS THE LIMIT
0370 PRINT • FOR THIS PROGRAM."
0380 GOTO 1140
0390 ON ERR THEM GOTO 0410
G-A-S C-tHHHHK-0-G-R-A-P-H-Y A-U-HHHK-I-Q-N S-Y-S-T-E-M
7/20/1979 PAGE 2
PROGRAM LISTING FOR GC18
1234567891123456789212345678931234567894123456789512345678961234567897
0 00 0 0 0 0
0400 INPUT "INJECTION ID FOR REPLICATE? ",D2i
0410 ON ERR THEN STOP
0420 IF C2*='EMJ" THEN GOTO 1140
0430 IF LEN(D2*)=8 THEN GOTO 0470
0440 PRINT
0450 PRINT •OX7>"?D2$;' IS NOT A VALID INJECTION ID.'
0460 GOTO 0340
0470 LET D3$="GC",D2$
0480 ON ERR THEN GOTO 0500
0490 RENAME D3$,D3$
0500 ON ERR THEN STOP
0510 IF SYS(7)=-9 THEN GOTO 0550
0520 PRINT
0530 PRINT "<7X7>THERE IS NO EXISTING DATA FOR INJECTION ID "ffl»,'V
0540 GOTO 0340
0550 ON ERR THEN GOTO 0590
0560 OPEN F!L£[3,0],D3$,31
0570 ON ERR THEN STOP
0580 GOTO 0640
0590 ON ERR THEN STOP
0600 DELAY =1
0610 GOTO 0550
0620 REM
FILE
GOTO 0760
0670 IF JO2 THEN GOTO 0720
ft HF •'";D2*J" CANNOT BE USED BECAUSE THE REPORT HAS"
0730 PRINT " IN THE URONG FORMAT."
0740 CLOSE FILEC3]
0750 GOTO 0340
0760 IF J2=l THEN GOTO 0840
0770 PRINT
0780 PRINT "<7X7>";D»J- CANNOT BE USED FOR REPLICATE STATISTICS CALC
» ULATIONS UNTIL"
0790 PRINT • AFTER IT IS PROCESSED."
0800 CLOSE FILEC3J
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-A-S C-H-R-O-M-fl-T-O-GHl-fl^^Y AHHHHI-A-T-I-O-W S-Y-S-T-E-M
7/20/1979 PAGE 3
PROGRAM LISTING FOR GC18
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0810 GOTO 0340
0820 REH :
0830 REH FIND FIRST AND LAST ENTRIES IN DATA FILE
0840 LET P9=2
0850 READ FILEt3,P93,VO*
0860 IF VO$Cl,730'«ESSftGE* THEN GOTO 0890
0870 LET P9=P9+1
0880 GOTO 0850
0890 LET P9=P9+2
0900LETP8=P9
0910 READ FILEC3.P83.G*
0920 IF EOF(3) THEN GOTO 0950
0930 LET P8=P8+i
0940 GOTO 0910
0950 LET P8=P8-l
0960 REH
0970 REH COPY DATA TO ARRAY
0980 LET R6=R6H
0990 LET !*=!*,D2$
1000 FOR 1=1 TO F
1010 READ FILEC4,3*I-13,V*
1020 FOR I2=P9 TO P8
1030 READ F!LE[3>I2LG*,HVB,C,L,L2
1040 IF G*=V$ THEN GOTO 1080
1050 NEXT 12.
1060 LET OtI,R63=-9999
1070 GOTO 1090
1080 LET OfI,R63=L
1090 *EXT I
1100 CLOSE FILE133
1110 GOTO 0340
1120 REH
1130 REH PRINT HEADING
1140 IF R6>1 THEN GOTO 1190
1150 PRINT
1160 PRINT *<7X7>REPLICATE STATISTICS CANNOT BE CALCULATED WITH FEUER
* THAN"
1170 PRINT • THO GOOD INJECTIONS."
1180 GOTO 1660
1190 PRINT
1200 PRINT
1210 PRINT TABUOJS'R-E-P-L-I-C-a-T-E S-T-A-T-I-S-T-I-C-S R-E-P-0
* -R-T*
1234567891123456789212345678931234567894123456789512345678961234567897
0 00 0000
G-A-S C-H-R-OHf-A-T-0-G-R-A-P-H-Y A-U-THHf-A-T-I-O-N S-Y-S-T-E-H
7/20/1979 PAGE 4
PROGRAM LISTING FOR GC18
1234567891123456789212345678931234567894123456789512345678961234567897
1220 PRINT "METHOD NUHBER: ";T«3,6]5 TAB(39);'CONCENTRATIONS IN HICR
* OGRAKS/LITER"
1230 PRINT 'REPLICATE INJECTION ID NUMBERS: •;
1240 FOR 1=1 TO R6
1250 PRINT I«8*I-7,8*I3!
1260 IF IOR6 THEN PRINT ', •;
1270 IF 104 THEN GOTO 1300
1280 PRINT
1290 PRINT • '?
1300 NEXT I
1310 PRINT
1320 PRINT
1330 PRINT " AVERAGE STANDARD NUMBER OF"
1340 PRINT 'IDENTIFIER CONCENTRATION DEVIATION REPLICATES"
1350 PRINT "~ "
1360 REM
1370 REH FILL IN CHART
1380 FOR 1=1 TO F
1390 READ FILEC4,3*1-13,V*
1400 IF V$="99999" THEN GOTO 1620
1410 LET R8=0
1420 LETR9=0
1430 LETR7=0
1440 FOR 12=1 TO R6
1450 IF OCM23=-9999 THEN GOTO 1490
1460 LET R7=R7+1
1470 LET R8=R8+0[M23
1480 LETR9=R9+On,I23A2
1490 NEXT 12
1500 PRINT USING " **#*!#*# ",V$;
1510 IF R7>0 THEN GOTO 1540
1520 PRINT " 0"
1530 GOTO 1620
1540 LET R5=R8/R7
1550 PRINT USING " |.ttt ",R5;
1560 IF R7>1 THEN GOTO 1590
1570 PRINT " '"?
1580 GOTO 1610
1590 LET R4=SQR((R9-R8A2/R7)/(R7-1))
1600 PRINT USING " i.il SR4;
1610 PRINT USING " «I",R7
1620 NEXT I
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
-------
G-A-S C^HHHH-0-G-R-A-P-H-Y A-U-T-0-fl-A-T-HBI S-Y-S-T-E-H G-A-S CHHMHHK-0-G-R-A-P-H-Y A-U-HHHK-I-O-N S-Y-S-T-E-H
7/20/1979 PAGE 5 7/20/1979 FACE 6
PROGRAM LISTING FOR GC18 SYMBOL TABLE FOR GC18
1234567891123456789212345678931234567894123456789512345678961234567897 SYMBOL REFERENCES
0
1630 REH — 0120 0090
#$£9MT HRAP-UP PROCEDURE 0140 0120
1650 PRINT 0190 0110
1660 PRINT 0230 0260
1670 ON ERR THEN GOTO 1690 0290 0240 1700
1680 INPUT 'DO YOU WANT A REPORT ON ANOTHER SET OF REPLICATES? IY OR 0340 0460 0540 0710 0750 0810 1110
* N) 'x* 0390 0350
1690 ON ERR THEN STOP 0410 0390
1700 IF X«1,J]="Y" THEN GOTO 0290 0470 0430
1710 NOESC 0500 0480
1720 CHAIN -GCOO" 0550 0510 0610
0590 0550
0640 0580
0720 0670
0760 0650
0840 0760
0850 0880
0890 0860
_ 0910 0940
to 0950 0920
00 1080 1040
1090 1070
1140 0380 0420
1190 1140
1300 1270
1490 1450
1540 1510
1590 1560
1610 1580
1620 1400 1530
1660 1130
1690 1670
B 1030
C 1030
D2» 0080 0400 0420 0430 0450 0470 0530 0680 0720 0780
0990
03$ 0080 0470 0490 0560 0640
F 0220 0230 0250 1000 1380
FLI3 0130 0560 0640 0700 0740 0800 0850 0910 1030 1100
FLI4 0190 0200 0210 0230 1010 1390
G$ 0080 0910 1030 1040
H$ 0080 1030
I 1000 1010 1060 1080 1090 1240 1250 1260 1270 1300
1234567891123456789212345678931234567894123456789512345678961234567897 1380 1390 1450 1470 1480 1620
00 0 0 0 0 01* 0080 0330 0990 1250
-------
G-A-S C4HHHHK-(HHHH>-H-Y A-U-HHf-A-T-I-O-N S-Y-S-T-E-H
7/20/1979 PAGE 7
SYfflOL TABLE FOR 6C18
SYMBOL REFERENCES
12 1020 1030 1050 1440 1450 1470 1480 1490
J 0640 0650 0670
J2 0640 0760
L 1030 1080
L2 1030
0[ 0080 1060 1080 1450 1470 1480
P8 0900 0910 0930 0950 1020
P9 0840 0850 0870 0890 0900 1020
R4 1590 1600
R5 1540 1550
R6 0320 0350 0980 1060 1080 1140 1240 1260 1440
R7 1430 1460 1510 1540 1560 1590 1610
R8 1410 1470 1540 1590
R9 1420 1480 1590
Tt 0080 0190 0210 1220
V$ 0080 0230 1010 1040 1390 1400 1500
V04 0080 0850 0860
X$ 0080 1680 1700
CO
vo
-------
SECTION 21
PROGRAM GC19 - DISSIMILAR ANALYSIS CONFIRMATION
6C19 is the program which prints a dissimilar analysis confirmation
report. It is entered by chaining from the master control program, GCOO,
and it chains back to that program if the escape key is pressed.
GC19 first asks the user for the method numbers and the injection ID
numbers to be used in the confirmation report. The user is forced to input
at least two but no more than four method numbers and at least one but no
more than four injection ID numbers for each of the methods. The method
numbers and injection ID numbers are checked as they are input to ensure
that they are valid numbers and that the corresponding data files exist.
The names of the method files are placed in superstring S5$, and the names
of the data files are placed in superstring S6$.
The program then asks the user for the identifier for which the
confirmation report is to be compiled, and it checks to be sure that the
identifier does occur in all of the specified methods.
Next, the program prints the headings for the report, and then begins to
fill in the report. For each line of the report, the program opens a data
file and locates the concentration for the specified identifier.
When the report is complete, the program asks the user whether it should
start over. If the user answers YES, the program branches back to the point
of asking for the identifier to be used. Otherwise, control is returned to
GCOO.
140
-------
IDENTIFIER
CHECK
METHODS
FOR
IDENTIFIER
/READ y
/ CONC. /
(FROM DATA
V FILE \
.CONCENTRATION
CHAIN
GCOO
Figure 17. Flowchart of Program GC19.
14]
-------
TABLE 15. SYMBOL DEFINITIONS FOR PROGRAM 6C19
B the absolute retention time
C the peak area
D2$ the injection ID
D3$ the name of a data file
G$ the identifier from the data file
H$ the peak type
I the control variable for loops
12 the control variable for loops
0 the data file useability flag
0=1 good data
0=2 no TOTAL AREA
0=3 wrong format
J2 the data file processing status flag
02=1 processed
02=2 never processed
L the calculated concentration
P9 the record number being accessed in the data file
S5 the counter for the number of methods
S5$ the superstring of the names of the method files
S6$ the superstring of the names of the data files
S6() the array of four counters which count the number of data files
used with each method
S7 the record number being accessed in the method file
T the method number
142
-------
TABLE 15. (Continued)
T$ the name of the method file
Tl$ the method number as a string
V$ the identifier from the method file
V0$ an error MESSAGE from the data file
V7$ the identifier for which the report is generated
X$ the user's response to a Y or N question
Z5 the character position of a slash in the identifier
143
-------
G-A-S C-IHMMHK-KHHHHMt-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 1
PROGRAM LISTING FOR GC19
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0010 REH *c;<«+=+=t=f=<«*=t=t=t=f=+s+=<-=+=+=t='f=t=f=+=+=+=+=+=+=+s+=t
0020 REH + GAS CHRONATOGRAPHY AUTOMATION SYSTEM +
0030 REH + PROGRAM GC19, DISSIMILAR ANALYSIS CONFIRMATION +
0040 REH + BY: J. KOPKE (SHORCC), APRIL 19, 1979 +
0050 REH * MOST RECENT REVISION: APRIL 19, 1979 *
0060 REH 4»»-=^+=f=+=4e+='fa+=+=+='l=+='f=+=+=+=+=*=+=+=+=+=+=-f=4-=+=+=+
0070 HEM
0080 ON ESC THEN GOTO 2040
0090 ESC
0100 DIM D2$I8],D3$[10],G$C8],H«[2],S5«C24],S6$[160],S6[4],TS[6],T1$[6
t LW8J,VO$[30],V7$t8J,X«3]
0110 REM
0120 REN INPUT METHOD NUMBERS
0130 LET S5*="
0140 FOR 1=1 TO 16
0150 LET S6$=S6$,'
0160 NEXT I
0170 LET S5=0
0180 IF S5O4 TIEN GOTO 0190
0182 PRINT
0184 PRINT '<7X7>YOU HAVE ENTERED FOUR METHODS WHICH IS THE LIMIT FOR
* THIS PROGRAM.1
0186 GOTO 0940
0190 PRINT
0200 PRINT 'WHAT IS THE NUMBER OF THE "J
0210 ON S5+1 THEN GOTO 0220. 0240, 0260, 0280
0220 PRINT 'FIRST •;
0230 GOTO 0290
0240 PRINT "SECOND '!
0250 GOTO 0290
0260 PRINT 'THIRD "5
0270 GOTO 0290
0280 PRINT -FOURTH '!
0290 PRINT -METHOD?'
0300 ON ERR THEN GOTO 0320
0310 INPUT ' (TYPE 'END' TO TERMINATE THE LIST OF METHODS) ',T1$
0320 ON ERR THEN STOP
0330 IF T1$O*EMD- THEN GOTO 0380
0340 IF S5>1 THEN GOTO 0940
0350 PRINT
0360 PRINT -<7X7>YOU MUST USE AT LEAST THO DIFFERENT METHODS.'
0370 GOTO 0190
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
G-A-S C-H-R-OH1-A-T-0-G-R-A-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 2
PROGRAM LISTING FOR GC19
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0380 ON ERR THEN GOTO 0420
0390 LET T=VAL(W)
0400 ON ERR THEN STOP
0410 IF T=ABS(INT(T)) THEN IF T>0 THEN IF K10000 THEN GOTO 0460
0420 ON ERR THFN STOP
0430 PRINT
0440 PRINT "<7X7>-;T1*;" IS NOT A VALID METHOD NUMBER.'
0450 GOTO 0190
0460 LET TJ=-GCOOOO'
0470 LET T$[7-LEN(STR$(T)),6]=STR$(T)
0480 ON ERR THEN GOTO 0500
0490 RENAME T$,T$
0500 ON ERR THEN STOP
0510 IF SYS(7)O-10 THEN GOTO 0550
0520 PRINT
0530 PRINT '<7X7>THERE IS NO EXISTING METHOD WITH THE NUMBER ';T$£3,6
t ]"* *
0540 GOTO 0190
0550 PRINT
0560 LET S5=S5*1
0570 LET S5«6*S5-5,6*S53=T$
0590 REH
0590 REM INPUT INJECTION ID NUMBERS
0600 LET S6ES5]=0
0610 IF S6[S5]O4 THEN GOTO 0620
0612 PRINT '<7X7>YOU HAVE ENTERED FOUR FRACTIONS WHICH IS THE LIMIT F
* OR ONE METHOD,'
0614 GOTO 0180
0620 PRINT -HHAT IS THE INJECTION ID FOR THE "!
0630 ON S6[S5]+1 THEN GOTO 0640, 0660, 0680, 0700
0640 PRINT "FIRST ';
0650 GOTO 0710
0660 PRINT "SECOND *;
0670 GOTO 0710
0680 PRINT -THIRD •?
0690 GOTO 0710
0700 PRINT -FOURTH '!
0710 PRINT -FRACTION FOR METHOD -;T$[3,6L"?-
0720 ON ERR THEN GOTO 0740
0730 INPUT " (TYPE 'END' TO TERMINATE THE LIST OF FRACTIONS) VD2
* $
0740 ON ERR THEN STOP
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
-------
G-A-S CHHMHl-fr-T-0-G-tf-A-f-H-Y A-U-T-0-M-A-T-I-O-N
7/20/1979
PROGRAM LISTING FOR GC19
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0750 IF D2*O"END" THEN GOTO 0790
0760 IF S6[S5]X> THEN GOTO 0180
0770 PRINT "<7X7>YOU MUST USE AT LEAST ONE FRACTION FOR A METHOD."
0780 GOTO 0620
0790 IF LEN(D2*)=8 THEN GOTO 0820
0800 P51KTJ2X7>"5I)2*!" IS HOT A VALID INJECTION ID NUMBER."
0820 LET D3*=BGC",D2$
0830 ON ERR THEN GOTO 0850
0840 RENAME D3$,D3$
0850 ON ERR THEN STOP
0360 IF SYS<7JO-10 THEN GOTO 0390
0870 PRINT "<7X7>THERE IS NO EXISTING DATA FOR INJECTION "5D2*;"."
S-Y-S-T-E-M 6-A-S C4f-R-(HHJ-T-{H;-fl-A-P-H-Y A-U-T-0-fl-A-T-I-O-N S-Y-S-T-E-M
PAGE 3 7/20/1979 PAGE 4
PROGRAM LISTING FOR GC19
0890 LET S6C$fiJ=S6[S5M
0900 LET S6«((S5-l)*40>+S6[S5]*10-9,«S5-l)*40)tS6CS5]*10]=D3*
0910 GOTO 0610
0920 REH
0930 REM CHECK METHOD FOR PRESENCE OF IDENTIFIER
0940 PRINT
0950 ON ERR THEN GOTO 0990
0960 INPUT 'WHAT^IS THE IDENTIFIER FOR WHICH YOU WANT A CONFIRMATION R
* EPQRT? iV7*
0970 ON ERR THEN STOP
0980 GOTO 1030
0990 ON ERR THEN STOP
1000 PRINT
1010 PRINT "<7X7)ySE A SLASH (/) WHERE YOU WANT A COMMA."
1020 GOTO 0940
1030 LET Z5=POS(V7$,"/M)
1040 IF Z5=0 THEN GOTO 1070
1050 LET V7ttZ5,Z5!l=V
1060 GOTO 1030
1070 FOR 1=1 TO S5
1080 ON ERR THEN GOTO 1120
1090 OPEN FILE[4,OLS5«6*I-5,6*n,200
1100 ON ERR THEN STOP
1110 GOTO 1160
1120 PRINT
1130 PRINT "<7X7>HETHOD ";S5«6*I-3,6*IJ?" IS BEING USED BY ANOTHER
» USER.* *
1140 PRINT " THIS OPTION IS BEING TERMINATED."
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1150 GOTO 2040
1160 LET S7=l
1170 READ FILEC4,3*S7-13,V$
1180 IF EOF(4)O1 THEN GOTO 1230
1190 PRINT
1200 PRINT "<7X7>IDENTIFIER "5V7*!" DOES NOT APPEAR IN METHOD ";S5$
* [6*1-3,6*1];"."
1210 CLOSE
1220 GOTO 1980
1230 IF V*=V7* THEN GOTO 1260
1240 LET S7=S7+1
1250 GOTO 1170
1260 CLOSE
1270 NEXT I
1280 REM
1290 REM PRINT HEADINGS
1300 PRINT
1310 PRINT
D-I-S-S-I-M-I-L-A-R A-N-A-L-Y-S-I-S C-0-N-F-I-R-M
CALCULATED"
CONCENTRATION"
1320 PRINT
* -A-T-I-O-N"
1330 PRINT "IDENTIFIER: "JV7*! TAB(39);"CONCENTRATIONS IN MICROGRAMS/
* LITER"
1340 PRINT
1350 PRINT "METHOD INJECTION
1360 PRINT "NUMBER ID
1370 PRINT
1380 REM
1390 REM FILL IN CHART
1400 FOR 1=1 TO S5
1410 FOR 12=1 TO S6m
1420 LET D3*=S6«((I-1)*40HI2*10-9,((I-1>*40)+I2*10]
1430 ON ERR THEN GOTO 1470
1440 OPEN FILE[3,OLD3i,31
1450 ON ERR THEN STOP
1460 GOTO 1520
1470 ON ERR THEN STOP
1480 PRINT
1490 PRINT "<7X7>THE DATA FOR INJECTION ";D3$!" IS BEING USED BY
* ANOTHER USER."
1500 PRINT " THIS OPTION IS BEING TERMINATED."
1510 GOTO 2040
1520 REM
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
6-A-S C-H-fMHHK-0-G-fl-frP-H-Y A-IHHHHH-I-CBI S-Y-S-T-E-M 6-A-S C-4HHHHK-0-G-R-A-P-H-Y A-U-T-0-M-fl-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 5 7/20/1979 PftGE 6
PROGRAM LISTING FOR GC19 PROGRAM LISTING FOR GC19
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
1530 RBI CtCCK DATA FILE FLAGS 1920 NEXT 12
1540 READ FILE[3,i],J,D3$,J2 1930 PRINT
1550 IF J=l THDf GOTO 1640 1940 NEXT I
1560 PRINT 1950 REH
1570 IF JO2 THEN GOTO 1610 J960 REH HRAP-UP PROCEDURE
1580 PRINT •OX7>"?D3$£3,10]{' CANNOT BE USED BECAUSE THE REPORT 1970 PRINT
* DID NOT HAVE' 1980 PRINT
1590 PRINT " A TOTAL AREA. "! 1990 ON ERR THEN GOTO 2020
1600 GOTO 1670 2000 PRINT "DO YOU WANT A CONFIRMATION REPORT FOR ANOTHER COMPOUND USI
1610 PRINT •<7X7>";B3$;* CANNOT BE USED BECAUSE THE REPORT HAS IN * NG"
* THE WRONG' 2010 INPUT ' THE SANE METHODS AND FRACTIONS? (V OR N) ">X$
1620 PRINT " FORMAT. '5 2020 ON ERR THEN STOP
1630 GOTO 1670 2030 IF XttI,l]="Y' THEN GOTO 0940
1640 IF J2=l THEN GOTO 1710 2040 CLOSE
1650 PRINT •<7X7>";D3«3,10J;1' CANNOT BE USED FOR DISSIMILAR ANAL 2050 NOESC
* YSIS CONFIRMATION* 2060 CHAIN 'CCOO" THEN GOTO 0100
1660 PRINT • UNTIL AFTER IT IS PROCESSED. ';
1670 PRINT 'THIS OPTION IS BEING TERMIWTED."
1680 GOTO 2040
1690 REN
1700 REN FIND CONCENTRATION
1710 LET P9=2
1720 READ FJLEr3,P9LVO*
1730 IF VO*n,7JO"MESSAGE' THEN GOTO 1760
1740 LET P9=P9+1
1750 GOTO 1720
1760 LET P9=P9+2
1770 READ FILEK.P9J,G*,H$,B,C.L
1780 IF EOFI3JO1 THEN GOTO 1800
1790 LETO-9999
1800 IF G«=V7t THEN GOTO 1830
1810 LET P9=P9+1
1820 GOTO 1770
1830 CLOSE
1840 PRINT USING " fMf ltfilttl*,S5SC6»I-3,64n,D3$C3.10:i;
1850 IF CO-9999 THEN GOTO 1880
1860 PRINT - NOT DETECTED"
1870 GOTO 1920
1880 IF LO^9999 THEN GOTO 1910
1890 PRINT ' NOT CALCULATED'
1900 GOTO 1920
1910 PRINT USING " t,W,L
12345*7891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
u-uro t/-n~n-u-n~H"i"tn>~n"H r 11 T H-u-i~u~n~H~i-i-irw O-T-O-I-CTI U-H-O i,-n-n-urr-H-i-u-u-n~H-i — n-i
7/20/1979 PAGE 7 7/20/1979
SYMBOL TABLE FOR GC19 SYMBOL TABLE
SYWOL REFERENCES SYMBOL REFERENCES
0100
0180
0190
0220
0240
0260
0280
0290
0320
0380
0420
0460
0500
0550
0610
0620
0640
0660
0680
0700
0710
0740
0790
0820
0850
0890
0940
0990
1030
1070
1120
1160
1170
1230
1260
1470
1520
1610
1640
1670
1710
1720
1760
1770
1800
2060
0614 0760
0180 0370 0450 0540
0210
0210
0210
0210
0230 0250 0270
0300
0330
0380
0410
0480
0510
0910
0610 0780 0810 0880
0630
0630
0630
0630
0650 0670 0690
0720
0750
0790
0830
0860
0186 0340 1020 2030
0950
0980 1060
1040
1080
1110
1250
1180
1230
1430
1460
1570
1550
1600 1630
1640
1750
1730
1820
1780
1830
1880
1910
1920
1980
2020
2040
B
C
D2*
D3$
FLI3
FUH
G$
H$
I
12
J
J2
L
P9
S5
S5«
S6t
S6C
S7
T
T*
Tl*
Vt
VOf
V7$
X$
Z5
1800
1850
1880
1870
1220
1990
0080
1770
1770
0100
0100
1650
1440
1090
0100
0100
0140
1840
1410
1540
1540
1770
1710
0170
0890
0100
0100
0100
1160
0390
0100
0100
0100
0100
0100
0100
1030
1900
1150
1790
0730
0820
1840
1540
1170
1770
1770
0160
1940
1420
1550
1640
1880
1720
0180
0900
0130
0150
0600
1170
0410
0460
0310
1170
1720
0960
2010
1040
1510
1850
0750
0840
1720
1800
1070
1920
1570
1910
1740
0210
1070
0570
0900
0610
1240
0470
0470
0330
1230
1730
1030
2030
1050
1680
0790
0900
1770
1090
1760
0340
1400
1090
1420
0630
0490
0390
1050
0800
1420
1130
1770
0560
1130
0760
0530
0440
1200
HTj-i-UTr-H-i-j-irn a i a I^TI
PAGE 8
FORGC19
0820 0870
1440 1490 1540 1580
1200 1270 1400 1410
1810
0570 0600 0610 0630
1200 1840
0890 0900 1410
0570 0710
1230 1330 1800
1610
1420
0760
-------
SECTION 22
PROGRAM GC20 - SAMPLE FILE CONTROL INTERACTION
GC20 is the module of the GCAS which creates run results files for
transmission to the Sample File Control (SFC) System. The format of the run
results file is defined in the document "EPA Sample File Control Functional
Design." The program is entered by chaining from the master control
program, GCOO, and it chains back to that program if the escape key is
pressed. Also, if the escape key is pressed, the run results file being
created is deleted.
As GC20 begins, it gives the user the choice of creating a new run
results file, editing an existing run results file, or sending an existing
run results file to the SFC computer. If the user chooses to edit a file,
control is passed to the SFC foreground BASIC program RUNEDIT. Similarly,
if the user wants to send a run results file to the SFC computer, control is
passed to the program SEND.
If the user chooses to create a new run results file, GC20 asks for the
information necessary to name the file and generate its header record.
Next, the program allows the user to report any laboratory control
standards. The user must enter the injection ID and concentration pattern
letter for each control standard, and the program copies the appropriate
data from the injection data file and concentration pattern file into the
run results file.
The user is then allowed to report the concentrations of samples to SFC,
along with any combination of spikes, duplicates, and surrogate spikes. The
user enters the injection ID for the sample, and the calculated
concentrations are copied from the injection data file into the run results
file. The prepared concentration of any surrogate spike is also placed in
the run results file. For a spiked sample, the user enters the injection ID
for the sample after spiking and the concentration pattern for the spike
added values, and the program copies the appropriate data from the injection
data file and concentration pattern file into the run results file. Again,
the prepared concentration of any surrogate spike is also placed into the
run results file. For a duplicate of a sample, the user enters the
injection ID for the duplicate, and the program copies the necessary data
from the injection ID file into the run results file. Once again, the
prepared concentration of any surrogate spike is also placed into the run
results file.
148
-------
GCOO
GC20
0)
-fa.
VO
/ CONTROL
/ STANDARD
INTO RUN
\RESULTS FILE
HEADER
RECORD /
INTO RUN |
.RESULTS FILE
X\
yes .XANOTHER no
U*- =z
tn •
2
cos:
3
Ql
W
c* fO
co o>
c 3
rt-
(/»
O>
[CONCENTRATION
PATTERN I
f DUPLICATE/
INTO RUN / t
RESULTS '
i FILE \
yes ANOTHER, no
' UPLICAT
n
o
3
ct O
-5 -h
o
-5
O CD
(O
-S T3
01 -J
30
<• IQ
-5
o
O
C
— i in
O> 0>
0»
n>
•o
-s —<
O Ol
IQ O
-J CD
Ol Q-
O>
-h —•
O —•
O O
n> -h
O
O
3
•
n>
fD
Q.
Ol
o> o -s
Q.
•*co>
CO
O o> 10
o n>
3 fB c*
c-h -J.
-S (•*• O
03--*)
— i 0)
-s w
— *• 0)
t/> 33 3
•.i^
fD m n>
ft) O c*-
Q. -S O
r+ c-l-
O 3-
n>
Figure 18. Flowchart of Program GC20.
-------
TABLE 16. SYMBOL DEFINITIONS FOR PROGRAM GC20
A5 the concentration from a concentration pattern file
A6$ the name of a concentration pattern file
A7 the position of A8$ in A9$
A8$ the letter name of a concentration pattern
A9$ the alphabet
B the absolute retention time
C the peak area
D2$ an injection ID number
D3$ the name of an injection data file
E9 a flag which is used by subroutines to report to the main program
that the current process should be terminated
E9=0 continue normally
E9=l terminate process
F the number of identifiers in the method file
G$ an identifier from an injection data file
H$ the peak type
I the control variable for loops
12 the control variable for loops
18$ the measurement instrument ID
19$ the initials of the analyst
J the data file useability flag
J=l good data
J=2 no TOTAL AREA
J=3 wrong format
150
-------
TABLE 16. (Continued)
J2 the data file processing flag
J2=l has been processed
J2=2 never processed
L the calculated concentration
N7$ the non-numeric result code
N8$ the QC type code
N9$ the QC type code for duplicates
P8 the record number of the last peak in the injection data file
P9 the record number of the first peak in the injection data file
Q5$ the format for PRINT USING statements
Q6$ the format for PRINT USING statements
R$ the name of the run results file
Rl$ the parameter/method code
S9$ the identifier for the surrogate spike compound
T$ the name of the method file
T9$ the SFC sample ID number
V$ an identifier for the surrogate spike compound
V0$ a MESSAGE read from a data file
Vl$ the full name of the first compound associated with an identifier
V2$ the CAS number for VI$
V3$ the full name of the second compound associated with an identifier
W3$ a CAS number with the hyphens removed
X the user's answer to multiple choice questions
X$ the user's answer to most Y OR N questions
151.
-------
TABLE 16. (Continued)
Xl$ the user's answer to a Y OR N question
X2$ the user's answer to a Y OR N question
X3$ the user's answer to a Y OR N question
X4 the prepared concentration of a surrogate spike
X4$ the user's answer to a Y OR N question
Z9 a counter for the number of spikes or duplicates of a sample
152
-------
in
CO
G-A-S C-tf-R-tHf-fl-HHHHHHHT A-U-T-0-H-A-T-I-O-N S-Y-S-T-E-M
7/20/1779 PAGE 1
PROGRAM LISTING FOR GC20
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0010 REH t=+=+=+=+=+=*=+=t=+=+=+=+=+=-»-=+=t=f=+=+=f=f=t=+=+=-«-=t=+=4-=f
0020 REM + GAS CHROHATOGRAPHY AUTOMATION SYSTEM +
0030 REH + PROGRAM GC20, SAMPLE FILE CONTROL INTERACTION <•
0040 REH * BY: J. KOPKE (SUORCC). HAY 25, 1979 +
0050 REH + HOST RECENT REVISION: HAY 29, 1979 +
0060 REH +=+=+=+=+=-f=+=+=+=+=+c+='i«f=+=+=+=f=+=+='i-=+=+=-»-=+=+=+=+=+=+
0070 REH
0080 OIH A6$t9],A8«n,A9«26LD2$[8],D3ttlO],G*[8],H*C2:],I8tt5],I9$r3
* 1,N7«3J
0090 DIH N8«3LN9$[3],Q5$[80J,Q6$[80J,R$[in,Rl$m,S9$[8],T$[6LT9$[
* 81.VH81
0100 OIH VO$[30],V1$[40],V2$[11],V3$[40},W3$[9],X$[1],X1$[1],X2$[1],X3
* «U,X4$m
0110 LET Q5f="2 HHfttf Hi C ffttftftttft l.lflT^ UC/L HI
t •
0120 LET A^'ABCDEFGtilJKLHNOPORSTUVUXYZ*
0130 ON ESC THEN GOTO 0370
0140 ESC
0150 REH
0160 REH CHECK VALIDITY OF THE METHOD FOR SFC PURPOSES
0170 READ FIL£C4,l],Ti
0180 CLOSE FILE[4]
0190 OPEN FILH4LT$,200
0200 LET F=0
0210 READ FILE[4.3*(F+1)-1],V$.V1$.V2$>V3$
0220 IF EOF<4) THEN GOTO 0520
0230 IF V3*='99999" THEN GOTO 0280
0240 PRINT
0250 PRINT '<7X7>HETHOD '5T«3,6l5' CANNOT BE USED FOR SFC PURPOSES 8
* ECAUSE *
0260 PRINT ' IT DEALS HITH CO-ELUTING COMPOUNDS. •
0270 GOTO 0370
0280 IF L£N(V2$)OO THEN GOTO 0330
0290 PRINT
0300 PRINT "OX7>HETHOD ";W3,63;" CANNOT BE USED FOR SFC PURPOSES B
* ECAUSE'
0310 PRINT' IT IS HISSING AT LEAST ONE CAS NUMBER.'
0320 GOTO 0370
0330 LET F=F+1
0340 GOTO 0210
0350 REH
0360 REH ABNORMAL ENDING ROUTINE
12345*7891123456789212345678931234567894123456789512345678961234567897
0000000
G-A-S C-H-R-0-H-A-T-O-G-R-A-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-H
7/20/1979 PAGE 2
PROGRAM LISTING FOR GC20
1234567391123456789212345678931234567894123456789512345678961234567397
0000000
0370 ON ERR THEN GOTO 0390
0380 CLOSE FILEIO]
0390 ON ERR THEN GOTO 0410
0400 CLOSE FILEE3J
0410 ON ERR THEN GOTO 0430
0420 CLOSE FILEC7]
0430 ON ERR THEN GOTO 0470
0440 DELETER*
0450 PRINT
0460 PRINT "<7X7>THE RUN RESULTS FILE HAS BEEN DELETED BECAUSE IT WAS
« INCOMPLETE."
0470 ON ERR THEN STOP
0480 NOESC
0490 CHAIN "GCOO"
0500 REH
0510 REM INPUT TYPE OF INTERACTION
0520 PRINT
0530 PRINT "HERE ARE THE TYPES OF SAMPLE FILE CONTROL INTERACTION:"
0540 PRINT
0550 PRINT ' 1. CREATE A NEW RUN RESULTS FILE"
0560 PRINT ' 2, EDIT OR DELETE AN EXISTING RUN RESULTS FILE'
0570 PRINT ' 3. SEND AN EXISTING RUN RESULTS FILE TO THE SFC COMP
* UTER'
0580 PRINT
0590 ON ERR THEN GOTO 0610
0600 INPUT 'WHICH TYPE DO YOU WANT TO USE? (1. 2, OR 3) ",X
0610 ON ERR THEN STOP
0620 IF X=INT(X) THEN IF X>0 THEN IF X<4 THEN GOTO 0660
0630 PRINT
0640 PRINT •<7X7>";X;"IS NOT A VALID TYPE NUMBER."
0650 GOTO 0520
0660 ON X THEN GOTO 0960, 0690, 0830
0670 REH
0680 REM EDIT A RUN RESULTS FILE
0690 PRINT
0700 PRINT 'YOU ARE BEING TRANSFERRED TO THE SFC 'RUNEDIF PROGRAM UHI
* CH"
0710 PRINT ' HILL ALLOW YOU TO DELETE OR MODIFY YOUR RUN RESULTS F
* ILE."
0720 PRINT "AFTER YOU HAVE COMPLETED 'RUNEDIT' YOU HILL BE TRANSFERRED
* BACK"
0730 PRINT' TO THIS SYSTEM.'
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
-------
G-fl-S C-H-R-0-«-A-T-0-G-R-A-P-H-y A-U-T-O-tHK-I-O-N S-Y-S-T-E-H
7/20/1979 PAGE 3
PROGRAM LISTING FOR GC20
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0740 PRINT 'THEN, REMEMBER TO SEND THE RUN RESULTS FILE TO THE SFC COM
« PUTER."
0750 FOR 1=1 TO 10
0760 PRINT
0770 NEXT I
0780NOESC
0790 aOSE
0800 CHAIN 'RUNE0IT'
0810 REH
0820 REH SEND A RUN RESULTS FILE TO THE PDP-11
0830 PRINT
0840 PRINT -YOU ARE BEING TRANSFERRED TO THE SFC 'SEND' PROGRAM WHICH
* WILL"
0850 PRINT ' ALLOW YOU TO SEND YOUR RUN RESULTS FILE TO THE SFC CO
* MPUTER."
0860 PRINT "AFTER YOU HAVE FINISHED 'SEND' YOU HILL BE TRANSFERRED BAC
* K TO'
0870 PRINT' THIS SYSTEM.'
0880 FOR 1=1 TO 10
0890 PRINT
0900 NEXT I
0910 NOESC
0920 CLOSE
0930 CHAIN "SEND-
0940 REH
0950 REM OPEN RUN RESULTS FILE
0960 PRINT
0970 ON ERR THEN GOTO 0990
0980 INPUT 'WHAT IS THE PARAMETER/METHOD CODE FOR THE RUN? ",R1$
0990 ON ERR THEN STOP
1000 LET 12=1
1010 LET R*=R1$,A9$[I2,I2L".BJ"
1020 ON ERR THEN GOTO 1040
1030 RENAME R$,R*
1040 ON ERR THEN STOP
1050 IF SYS(7)O-10 THEN GOTO 1120
1060 LET R$=R1*,A9$[I2,I2L".RR"
1070 ON ERR THEN GOTO 1090
1030 RENAME R$,R$
1090 ON ERR THEN STOP
1100 IF SYSmO-10 THEN GOTO 1120
1110 GOTO 1190
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
G-A-S C4HMHHK-0-G-R-A-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 4
PROGRAM LISTING FOR GC20
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1120 LET 12=12*1
1130 IF I2<27 THEN GOTO 1010
1140 PRINT
1150 PRINT "<7X7>THERE ARE ALREADY 26 RUN RESULTS FILES FOR PARAMETER
* /METHOD"
1160 PRINT • CODE "?R1*?8."
1170 PRINT 'REPORT THIS PROBLEM TO THE NOW SYSTEM MANAGER."
1180 GOTO 0370
1190 OPEN FIL£tO,ll,R$
1200 PRINT
1210 ON ERR THEN GOTO 1230
1220 INPUT 'WHAT IS THE MEASUREMENT INSTRUMENT ID? M8*
1230 ON ERR THEN GOTO 1260
INPUT "WHAT ARE THE INITIALS OF THE RESPONSIBLE ANALYST? M9$
1260 ON ERR THEN STOP
1270 LET Q6$="l it ft it H if Httl fHtttt l«
*1280 PRINT FILEtOl.USING Q6$,SYS(3)-1900,SYS(2),SYS(U,SYS(llJiSYS(12)
» ,I3$»R*,I9$
1290 REM
1300 REM PUT CONTROL STANDARDS INTO RUN RESULTS FILE
1310 PRINT
1320 ON ERR THEN GOTO 1340
1330 INPUT "DO YOU WANT TO REPORT ANY CONTROL STANDARD(S) TO SFC? (Y
* ORN) ">H
1340 ON ERR THEN STOP
1350 IF Xttl.nO'Y" THEN GOTO 1780
1360 PRINT
1370 ON ERR THEN GOTO 1390
1380 INPUT "WHAT IS THE INJECTION ID FOR THE CONTROL STANDARD? ",D2$
1390 ON ERR THEN STOP
1400 GOSUB 3820
1410 IF E9OO THEN GOTO 1710
1420 PRINT
1430 ON ERR THEN GOTO 1450
1440 INPUT "WHAT IS THE CONCENTRATION PATTERN FOR THE CONTROL STANDARD
* ? ",A8*
1450 ON ERR THEN STOP
1460 GOSUB 4440
1470 IF E9OO THEN GOTO 1710
1480 FOR 1=1 TO F
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
-------
S-Y-S-T-£-M
5
en
MHHHHKHHHM-P-tf-Y A-U-T-0-M-A-T-I-O-N
7/20/1979
PROGRAM LISTING FOR GC20
1234567891123456789212345678931234567894123456789512345673961234567897
0000000
1490 LETN7$=" • •
1500 READ FILEE4,3*I-l],V*,Vlf,V2*
1510 IF V$="99999" THEN GOTO 1680
1520 READ FIL£[7,ILA5
1530 FOR I2=P9 TO P8 STEP 1
1540 READ FILEC3,I2],GJ,H$,B,C,L
1550 IF G*=V$ THEN GOTO 1580
1560 NEXT 12
1570 LET O-9999
118 £/B7»» «""•«»
1600 LET N7f="BDL"
1610 GOTO 1650
1620 IF LO-9999 THEN GOTO 1650
1630 LET L=0
1640 LET N7$="NAR"
1650 LET H3*=V2iIl,6],V2$t8,9J,V»[ll]
1660 PRINT FILEC03,USING 05*,' VLCH",H3$,L,N7*
1670 PRINT FILEW1.USING 05$, " VLCT'.HSS.AS," •
1680 NEXT I
1690 CLOSE FILEC3J
1700 CLOSE FILH7J
1710 PRINT
1720 ON ERR HEN GOTO 1740
^1730 INPUT "DO YOU WANT TO REPORT ANOTHER CONTROL STANDARD TO SFC? ',
1740 ON ERR THEN STOP
1750 IF Xttl,l]="Y" THEN GOTO 1360
1760 REH - : - _______ —
1770 REN INPUT SURROGATE SPIKE IDENTIFIER
1780 PRINT
1790 ON ERR THEN GOTO 1810
1800 INPUT 'DO YOU HANT TO REPORT ANY SAHPLECS) BACK TO SFC? (Y OR N)
* »X$
1810 ON ERR THEN STOP
1820 IF X$[1,1JO'Y" THEN GOTO 3730
1830 PRINT
1840 ON ERR THEN GOTO 1860
1850 INPUT 'HAVE YOU USED A SURROGATE SPIKE WITH ANY OF THE SAMPLES?
» (YORN) ",X1$
1860 ON ERR THEN STOP
1870 IF XlttltHO'V THEN GOTO 2010
G-A-S C-H-R-0-H-A-T-O-G-R-A-f-H-Y A-U-T-04HK-I-0-N S-Y-S-T-E-M
7/20/1979 RAGE 6
PROGRAM LISTING FOR GC20
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1830 PRINT
1890 ON ERR THEN GOTO 1910
1900 INPUT "WHAT IS THE IDENTIFIER FOR THE SURROGATE SPIKE COMPOUND?
* ",S9$
1910 ON ERR THEN STOP
1920 FOR 1=1 TO F
1930 READ FILE[4,3*I-1LV$
1940 IF V$=S9$ THEN GOTO 2010
1950 NEXT I
1960 PRINT
1970 PRINT "<7X7>THERE IS NO SUCH IDENTIFIER IN METHOD ";T$[3,6J;"."
1980 GOTO 1830
1990 REH
2000 RBI INPUT INFORMATION FOR SAMPLE
2010 PRINT
2020 ON ERR THEN GOTO 2040
2030 INPUT -WHAT IS THE SFC SAMPLE ID FOR THE SAHPLE? -,T9$
2040 ON ERR THEN GOTO 2070
2050 PRINT
2060 INPUT "WHAT IS THE CORRESPONDING INJECTION ID NUMBER? ",D2$
2070 ON ERR THEN STOP
2080 GOSUB 3820
2090 IF E9OO THEN GOTO 3680
2100 PRINT
2110 ON ERR THEN GOTO 2130
2120 INPUT/DO YOU HANT TO REPORT ANY SPIKE(S) FOR THIS SAMPLE? (Y OR
* N) *>X2$
2130 ON ERR THEN GOTO 2160
2140 PRINT
2150 INPUT "DO YOU HANT TO REPORT ANY DUPLICATE(S) FOR THIS SAMPLE? (
* YORN) ",X3f
2160 ON ERR THEN STOP
2170 IF XWl,n="Y" THEN GOTO 2200
2180 LET X4$=-N"
2190 GOTO 2320
2200 PRINT
2210 PRINT 'DID YOU ADD THE SURROGATE SPIKE ";S9*;
2220 ON ERR THEN GOTO 2240
2230 INPUT " TO THIS SAMPLE? (Y OR N) ",X4$
2240 ON ERR THEN STOP
2250 IF X4ttl,l]O'Y' THEN GOTO 2320
2260 PRINT
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
til
CTi
G-A-S C^-3*I-ll>V$iVl*,V2t
IF V$="99999' THEN GOTO 2650
FDR I2=P9 TO P8 STEP 1
READ FILE[3,I2J.G*,H*rB,C,L
IF G*=V$ THEN GOTO 2510
NEXT 12
LETC=-9999
IF CO-9999 THEN GOTO 2550
LETL=0
LET «7*=*BDL"
GOTO 2580
IF LO-9999 THEN GOTO 2580
LETL=0
LET N7$="HAR'
LET H3*V2ttti6]iV2f[8f9]iV2*Cll]
IF Mttl.UO'Y" THEN GOTO 2640
IF V$OS9$ THEN GOTO 2640
PRINT FILEtOJ.USING a5fiT».'LSlM0$.L.N7$
PRINT FILEEOJ.USINE Q»,T9$,"LS2',H3«,X4," •
GOTO 2650
PRINT FILECOL USING 95$,T»,N8*,H3*,L,N7*
2650 NEXT I
2660 CLOSE FILER]
2670 REH
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
G-A-S C4HHHHK-0-G-R-A-P-H-Y AHJ-THHM-T-HHI S-Y-S-T-E-H
7/20/1979 PAGE 8
PROSIAH LISTIPB FOR K20
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
2680 REH PUT SPIKE INTO RUN RESULTS FILE
2690 IF I2$C1.1]O'Y' THEN GOTO 3200
2700 LET 19=0
2710 PRINT
2720 ON ERR THEN GOTO 2740
2730 INPUT "WHAT IS THE INJECTION ID OF THE SAMPLE AFTER SPIKING? ",D
* 2*
2740 ON ERR THEN STOP
2750 GOSUB 3820
2760 IF E9OO THEN GOTO 3120
2770 PRINT
2780 ON ERR THEN GOTO 2800
2790 INPUT "WHAT IS THE CONCENTRATION PATTERN FOR THE SPIKE ADDED VALU
« ES? '•«$
2800 ON ERR THEN STOP
2810 GOSUB 4440
2820 IF E9OO THEN GOTO 3120
2830 FOR 1=1 TO F
2840 LET N7$=" '
2850 READ FILE[4,3»I-1LV*,V1*,V2*
2860 IF V$='99999" THEN GOTO 3080
2870 READ FILE[7,I],fr5
2880 FOR I2=P9 TO P8 STEP 1
2390 READ FILE£3,I2J,G$,W,B,C,L
2900 IF G*=V$ THEN GOTO 2930
2910 AEXT 12
2920 LETO-9999
2930 IF CO-9999 THEN GOTO 2970
2940 LETL=0
2950 LET N7$=W
2760 GOTO 3000
2970 IF LO-9999 THEN GOTO 3000
2980 LETL=0
2990 LET N7$="NAR"
3000 LET H3f=V2$tl,6],V2$[8,9LV2$[ll]
3010 IF X4$[1,1]O'Y" THEN GOTO 3060
3020 IF VSOS9S THEN GOTO 3060
3030 PRINT FILEIOJ.USING (B$.T9».'LSl',H3t,LtM7»
3040 PRINT FILEC03.USING Q5$,T9*,'LS2",H3$,X4+A5," "
3050 GOTO 3060
3060 PRINT FILE[OJ,USING 05$>T9t,"LSF',W3f,L,N7$
3070 PRINT FILEtOJ.USING Q5$,T9»,'LSA',H3*,A5," "
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
-------
en
G-fl-S C-4HMHf^HHHH»-P-«-Y A-U~HHf-A-T-I-(HI S-Y-S-T-E-H
7/20/197? PACE 9
PROGRAH LISTING FOR GC20
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
3080 NEXT I
3090 CLOSE FILEtt]
3100 CLOSE FILEC7J
3110 LET Z9=Z9*1
3120 IF Z9C1 TON GOTO 2710
3130 PRINT
3140 ON ERR THEN GOTO 3160
3150 INPUT 'DO YOU MflNT TO REPORT ANOTHER SPIKE OF THE SANE SAMPLE? (
* YORN) ',X$
3160 ON ERR THEN STOP
3170 IF IfCif U'T THEN GOTO 2710
3180 REN
3190 REN PUT DUPLICATE INTO RUN RESULTS FILE
3200 IF X3*E1,1K>'Y' THEN GOTO 3680
3210 LET Z9=0
3220 PRINT
3230 ON ERR THEN GOTO 3250
3240 INPUT 'UHAT IS THE INJECTION 10 FOR THE DUPLICATE OF THE SAMPLE?
» MJ2*
3250 ON ERR THEN STOP
3260 GOSUB 3820
3270 IF E9OO THEN GOTO 3550
3280 LET N9*='LD',STR$(Z9+2)
3290 FOR 1=1 TO F
3300 LET N7*=" •
3310 READ FILE[4,3tI-U.V$.Vlt.V2$
3320 IF V$="99999' THEN GOTO 3520
3330 FOR I2=P9 TO P8 STEP 1
3340 READ FILEC3,I2J,G$,H$,B,C,L
3350 IF W=V* THEN GOTO 3380
3360 NEXT 12
3370 LET O-9999
3380 IF CO-9999 THEN GOTO 3420
3390 LET L=0
3400 LET N7$='BDL"
3410 GOTO 3450
3420 IF LO-W9 THEN GOTO 3450
3430 LET L=0
3440 LET N7«='NAR'
3450 LET U3*=V2ttl,&],V2f[8.9],V2*Ul]
3460 IF X4$E1,11O'Y' THEN GOTO 3510
3470 IF V*OS9$ THEN GOTO 3510
G-A-S C4HHH!-A-T-0-G-R-A-f-H-Y A-IH-0-H-A-T-I-O-N S-Y-S-T-E-H
7/20/1979 PAGE 10
PROGRAH LISTING FOR GC20
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
3480 PRINT FILEI01.USING Q5$,T9$,'LS1",H3$,L,N7$
3490 PRINT FILER)].USING C5$,T9$,"LS2",H3J,X4,< "
3500 GOTO 3520
3510 PRINT FIIH01,USING Q5$,T9$,N9$,H3$tL,N7$
3520 NEXT I
3530 CLOSE FILED]
3540 LET Z9=Z9+1
3550 IF Z9<1 THEN GOTO 3220
3560 IF Z9<8 THEN GOTO 3610
3570 PRINT
3580 PRINT *YOU HAVE REPORTED EIGHT DUPLICATES FOR THIS SAMPLE, NHICH
* IS'
3590 PRINT • THE MAXIMUM ALLOWED BY SFC."
3600 GOTO 3680
3610 PRINT
3620 ON ERR THEN GOTO 3640
3630 INPUT "DO YOU WWT TO REPORT ANOTHER DUPLICATE OF THE SAME SAMPLE
* ? (Y OR N) ",X*
3640 ON ERR THEN STOP
3650 IF X$£1,1]='Y' THEN GOTO 3220
3^0 REH
3670 RBI URAP-4P PROCEDURE
3680 PRINT
3690 ON ERR THEN GOTO 3710
3700 INPUT "DO YOU WANT TO REPORT ANOTHER SAMPLE TO SFC? (Y OR N) ",
3710 ON ERR THEN STOP
3720 IF X«l,n="Y" THEN GOTO 2010
3730 CLOSE FILEtO]
3740 PRINT
3750 PRINT 'THE NAME OF THE RUN RESULTS FILE IS ";R$[l,LEN(R$)-3];".
* "
3760 LET R$="
3770 PRINT
3780 PRINT 'YOU MUST NOW EITHER DELETE THIS FILE OR SEND IT TO THE SFC
* COMPUTER."
3790 GOTO 0520
3800 REH ninmiiiinnniniHMfmtm++fHMMHMiiiiHMMf+
3810 REH SUBROUTINE TO OPEN DATA FILE
3820 IF LEN(D2f1=8 THEN GOTO 3870
3830 PRINT
3840 PRINT •*\m;' IS NOT A VALID INJECTION ID.'
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-A-S C4HHHHHTHHHHH»-H-Y A-U-T-0-H-A-T-I-O-N
7/20/1979
PROGRAM LISTING FOR GC20
S-Y-S-T-E-H
PAGE 11
G-A-S
7/20/1979
A-U-T-0-H-A-T-I-O-N
PROGRAM LISTING FOR GC20
S-Y-S-T-E-M
PAGE 12
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
3850 LET E9=l
3860 RETURN
3870 LET D3$="GCMB*
3880 ON ERR TNFN GOTO 3900
3890 RENAME D3*,D3«
3900 ON ERR THEN STOP
3910 IF SYS(7)=-9 THEN GOTO 3960
3920 PRINT
3930 PRINT "OX7>THERE IS NO EXISTING DATA FOR INJECTION ID "!B2»f. •
3940 LET E9=l
3950 RETURN
3960 ON ERR THEN GOTO 4000
3970 OPEN FILE£3,OLD3$,31
3980 ON ERR THEN STOP
3990 GOTO 4050
4000 ON ERR THEN STOP
4010 DELAY =1
4020 GOTO 3960
£ 4030 REH
oS 4040 REN CHECK DATA FILE USABILITY AND PROCESSING FLAGS
4050 READ FILEC3,1],J,D3$,J2
4060 IF J=l THEN GOTO 4190
4070 PRINT
4080 IF JO2 THEN GOTO 4140
4090 PRINT m<7XI>-,mim CANNOT BE USED BECAUSE THE REPORT DID NOT'
4100 PRINT • HAVE A TOTAL AREA."
4110 CLOSE FILEC3J
4120 LET E9=l
4130 RETURN
4140 PRINT "C7X7>'JD2$;" CANNOT BE USED BECAUSE THE REPORT HAS'
4150 PRINT ' IN THE WRONG FORMAT.*
4160 CLOSE FILEC3J
4170 LET E9=l
4180 RETURN
4190 IF J2=l THEN GOTO 4280
4200 PRINT
4210 PRINT •<7X7>'?D2«;1 CANNOT BE USED FOR SFC PU«5OSES UNTIL"
4220 PRINT ' AFTER IT IS PROCESSED."
4230 CLOSE FILEK1
4240 LET E9=l
4250 RETURN
4260 REH
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
4270 REN FIND FIRST AND LAST ENTRIES IN DATA FILE
4280 LET P9=2
4290 READ FILEC3,P9LVO$
4300 IF VOin,7]O'«ESSAGEB THEN GOTO 4330
4310 LET P9=P9+1
4320 GOTO 4290
4330 LET P9=P9f2
4340 LET P8=P9
4350 READ FILET3,P8].G*
4360 IF EOF(3) THEN GOTO 4390
4370 LET P8=P8+1
4380 GOTO 4350
4390 LET P8=P8-1
4400 LET E9=0
4410 RETURN
4420 REH •HtHHmniMnnmn+'Hn Htm inHt-nn 1111 n HIM in
4430 REN SUBROUTIfC TO OPEN CONCENTRATION PATTERN FILE
4440 LET A7=fOS(A9$.A8*,l>
4450 IF A7OO THEN GOTO 4500
4460 PRINT
4470 PRINT •<7X7>/'5A8f;'/ IS NOT A VALID LETTER."
4480 LET E9=l
4490 RETURN
4500 LET A6*=TI, "000"
4510 LET A6«10-LENA6$
4540 ON ERR THEN STOP
4550 IF SYS(7)=-9 THEN GOTO 4610
4560 PRINT
4570 PRINT "<7X7>THERE IS NO EXISTING CONCENTRATION PATTERN NAHED "s
* A8f;"."
4580 CLOSE FILEI31
4590 LET E9=l
4600 RETURN
4610 ON ERR THEN GOTO 4660
4620 OPEN FILEC7,OLA6$,4
4630 ON ERR THEN STOP
4640 LET E9=0
4650 RETURN
4660 ON ERR THEN STOP
4670 DELAY =1
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
0000000 0000000
-------
G-A-S C-H-R-
-------
G-A-S C4HMHHJ-T-0-G-R-A-P-H-Y MH-O-H-frT-HHI S-Y-S-T-E-M G-A-S C-H-R-0-M-A-T-O-G-R-A-P-H-Y A-U-T-O-fl-A-T-I-0-N
7/20/1979 PAGE 15 7/20/1979
SYMBOL TABLE FOR GC20 SYMBOL TABLE FOR GC20
S-Y-S-T-E-H
PAGE 16
SYMBOL REFERENCES
2320 2190 2250
2360 2330
2380 2320
2410 2380
2420 2350 2370 2400
2510 2480
2550 2510
2580 2540 2550
2640 2590 2600
2650 2450 2630
2710 3120 3170
2740 2720
2800 2780
2930 2900
2970 2930
3000 2960 2970
3060 3010 3020
3080 2860 3050
3120 2760 2820
3160 3140
3200 2690
3220 3550 3650
3250 3230
3380 3350
3420 3380
3450 3410 3420
3510 3460 3470
3520 3320 3500
3550 3270
3610 3560
3640 3620
3680 2090 3200 3600
3710 3690
3730 1820
3820 1400 2080 2750 3260
3870 3820
3900 3880
3960 3910 4020
4000 3960
4050 3990
4140 4080
4190 4060
4280 4190
4290 4320
4330 4300
SYMBOL REFERENCES
4350 4380
4390 4360
4440 1460 2810
4500 4450
4540 4520
4610 4550 4680
4660 4610
A5 1520 1670 2870 3040 3070
A6$ 0080 4500 4510 4530 4620
A7 4440 4450 4510
A8$ 0080 1440 2790 4440 4470 4570
A9$ 0080 0120 1010 1060 4440
B 1540 2470 2890 3340
C 1540 1570 1580 2470 2500 2510 2890 2920 2930 3340
3370 3380
D2$ 0080 1380 2060 2730 3240 3820 3840 3870 3930 4090
4140 4210
03* 0080 3870 3890 3970 4050
E9 1410 1470 2090 2760 2820 3270 3850 3940 4120 4170
4240 4400 4480 4590 4640
F 0200 0210 0330 1480 1920 2420 2830 3290
FLIO 0380 1190 1280 1660 1670 2610 2620 2640 3030 3040
3060 3070 3480 3490 3510 3730
Ri3 0400 1540 1690 2470 2660 2890 3090 3340 3530 3970
4050 4110 4160 4230 4290 4350 4580
a§4 0170 0180 0190 0210 1500 1930 2440 2850 3310
FLI7 0420 1520 1700 2870 3100 4620 -
G$ 0080 1540 1550 2470 2480 2890 2900 3340 3350 4350
H* 0080 1540 2470 2890 3340
I 0750 0770 0880 0900 1480 1500 1520 1680 1920 1930
1950 2420 2440 2650 2830 2850 2870 3080 3290 3310
3520
12 1000 1010 1060 1120 1130 1530 1540 1560 2460 2470
2490 2830 2890 2910 3330 3340 3360
18$ 0080 1220 1280
19$ 0080 1250 1280
J 4050 4060 4080
J2 4050 4190
L 1540 1590 1620 1630 1660 2470 2520 2550 2560 2610
2640 2890 2940 2970 2980 3030 3060 3340 3390 3420
3430 3480 3510
N7$ 0080 1490 1600 1640 1660 2430 2530 2570 2610 2640
2840 2950 2990 3030 3060 3300 3400 3440 3480 3510
N8$ 0090 2340 2360 2390 2410 2640
N9$ 0090 3280 3510
-------
G-A-S C^HHHHH-O-G-fl-A-f-H-Y fl-U-HHf-A-T-I-O-W S-Y-S-F-E-M
7/20/1979 PAGE 17
SYMBOL TABLE FOR GC20
SYmOL REFERENCES
P8 1530 2460 2880 3330 4340 4350 4370 4390
P9 1530 2460 2880 3330 4280 4290 4310 4330 4340
05$ 0090 0110 1660 1670 2610 2620 2640 3030 3040 3060
3070 3480 3490 3510
06$ 0090 1270 1280
R* 0090 0440 1010 1030 1060 1080 1190 1280 3750 3760
RH 0090 0980 1010 1060 1160
S9$ 0090 1900 1940 2210 2600 3020 3470
T$ 0090 0170 0190 0250 0300 1970 4500
T9$ 0090 2030 2610 2620 2640 3030 3040 3060 3070 3480
3490 3510
V* 0090 0210 1500 1510 1550 1930 1940 2440 2450 2480
2600 2850 2860 2900 3020 3310 3320 3350 3470
V0$ 0100 4290 4300
VI* 0100 0210 1500 2440 2850 3310
U2$ 0100 0210 0280 1500 1650 2440 2580 2850 3000 3310
3450
V3$ 0100 0210 0230
_ U3$ 0100 1650 1660 1670 2580 2610 2620 2640 3000 3030
2 3040 3060 3070 3450 3480 3490 3510
X 0600 0620 0640 0660
X$ 0100 1330 1350 1730 1750 1800 1820 3150 3170 363C
3650 3700 3720
XI* 0100 1850 1870 2170
X2* 0100 2120 2320 2690
X3* 0100 2150 2330 2380 3200
14 2280 2620 3040 3490
X4* 0100 2180 2230 2250 2590 3010 3460
29 2700 3110 3120 3210 3280 3540 3550 3560
-------
SECTION 23
PROGRAM 6C21 - MICROCOMPUTER INTERFACE
6C21 is the program to receive data from the microcomputer and compact
it into an injection data file. The microcomputer copies a report as it is
printed by the Varian. It then sends an escape character to the Nova and
waits for the Nova to respond with "ACCOUNT ID." The microcomputer then
sends the account ID to the Nova and waits for the Nova to respond with the
asterisk prompt. The microcomputer then sends to the Nova the command RUN
"GC21". When this program reaches the INPUT statement, it sends a question
mark prompt to the microcomputer. The microcomputer then sends to the Nova
one line of the Varian report followed by a carriage return, and the program
places the line into the arrival file. This continues until the entire
report has been transmitted. Then, instead of sending a line of a report,
the microcomputer sends an escape character to the Nova. GC21 then
generates the name of the data file, enters that name into the ID list file,
and compacts the report into the data file. When GC21 terminates, the word
STOP is sent by the Nova to the microcomputer, which then sends a BYE
command back to the Nova, ending the session. Details for the functions of
the microcomputer can be found in the EPA document "Intercomputer
Communications Using Microprocessors."
All of the above would be a simple process, except for the fact that
Varian reports can vary considerably. GC21 must be prepared to handle any
possibility, since the microcomputer is unable to react to Nova error
messages. Consequently, GC21 contains a variety of complicated procedures
which may never be used. For example, before GC21 opens any file, it always
sets the ON ERR THEN GOTO condition in case the file is in use or is being
dumped to tape for some reason. If an error does occur in opening a file,
GC21 waits one second and tries again.
GC21 is divided into three main sections: 1) a procedure to input the
report from the microcomputer and store it in an arrival file, 2) a
procedure to compact the report from the arrival file into an injection data
file and store that name in the ID list file, and 3) a subroutine to name an
injection data file.
FROM MICROCOMPUTER TO ARRIVAL FILE
The first procedure is to input the report from the microcomputer and
store it in the arrival file. GC20 simply inputs a line of the report as a
string variable. An ON ERR THEN GOTO condition is established for this
INPUT statement in case an analyst uses la comma in the Varian report title.
162
-------
If the line which is input has a length of zero, GC21 immediately returns to
the INPUT statement.
Beginning with the second line of the Varian report, GC21 checks each
line to see if it begins with the letters GC. Every Varian report should
begin with the letters GC and end with the words TOTAL AREA. However, if
for some reason a report does not end with TOTAL AREA, the microcomputer
will not recognize the end of the report, and it will continue to transmit a
second report as if it were a part of the first. For this reason, GC21
checks every line for the letters GC. If the line does not begin with GC,
it is written into the arrival file, and the program branches back to the
INPUT statement. However, if a line does begin with GC, the program
branches to the subroutine to generate the name of the injection data file,
and then places into that data file a flag (a "2") to indicate that the
report is not useable. GC21 then reopens the arrival file and begins to
copy the second report into it.
When an escape character is received instead of a line of a report, GC21
branches to the next routine.
FROM ARRIVAL FILE TO DATA FILE
When the arrival file is complete, GC21 branches to the subroutine to
generate the name of the injection data file. Then the arrival file is
scanned for the line.
PEAK NAME TYPE COMP RETN CORR AREA FACTOR.
If this line cannot be found, the Varian report is in the wrong format. In
such a case, GC21 writes into the data file a flag (a "3") to indicate that
the report is not useable, and then GC21 stops.
If the report is in the correct format, GC21 continues to scan the
arrival file for the TOTAL AREA line, and records the total area. A flag (a
"1") is written into the injection data file to indicate that the report is
useable.
Next, GC21 begins to scan the arrival file a third time. It finds the
method number and the report title, if any, and writes them into the
injection data file.
Continuing its scan through the arrival file, GC21 locates the lines
referring to individual peaks. It does this by attempting to convert the
first six characters of each line to a number. Lines, in which this cannot
be done are error messages, second page headings, or total concentrations
which should be ignored.
The peak identifier and peak type are recorded from each line of data.
The retention time is converted to a number and recorded. The percent area
is converted to a number, multiplied by the total area, and divided by 100
163
-------
to find the actual area of the peak. These four items are then written into
the injection data file.
When the entire arrival file has been scanned for the third time, GC21
stops.
SUBROUTINE TO NAME AN INJECTION DATA FILE
Generating the name of an injection data file really involves generating
the injection ID number. To do this, the subroutine first scans the arrival
file for the instrument number, which it uses to create the name of the
appropriate ID list file. It then attempts to RENAME the ID list file with
the same name. This always produces an error which is trapped by an ON ERR
THEN GOTO statement. If the error number is -10, the ID list file already
exists and can be used. If the error number is -9, the ID list file has not
been created for the instrument. In this second case, the subroutine
creates an ID list file and fills it with 100 dummy entries.
The subroutine then determines the date for the injection ID number. If
the analyst has specified a date in the operator identification field of the
Varian report, that date is used. (This feature allows the operator of an
auto-injector to keep the date from changing at midnight.) Otherwise, the
date from the Nova system clock is used.
Next, the subroutine assigns the sequence number for the injection. To
do this, it must use the date and sequence number of the previous injection,
which it finds in the first injection ID number in the ID list file. If the
date of the current injection is the same as the date of the previous
injection, the sequence number assigned is 1 greater than the previous
sequence number. If the dates are different, the sequence number is reset
to 01.
Finally the subroutine deletes the oldest data file in the ID list
file. The ON ERR THEN GOTO condition is again set for this DELETE statement
because the oldest ID number in the file may be a dummy entry. All of the
other ID numbers (data files names) are shifted down one position in the ID
list file, and the newest ID is placed at the top of the list. Control is
then returned to the invoking procedure.
164
-------
/READ INSTV
(NO. FROM /
(READ MOST/
RECENT ID /
FROM LIST
FILE \
[FLAG DATA/
FILE AS |
UNUSABLE I
I
'STOP
FIND
TOTAL
AREA
I
(COPY
ERROR /
MESSAGES
TO DATA FILE
/COPY7
/ METHOD /
NUMBER TO
\ DATA FILE \
Figure 19. Flowchart of Program GC21.
165
-------
TABLE 17. SYMBOL DEFINITIONS FOR PROGRAM 6C21
A the total area of all peaks In the report
A$ a line of the report
A2$ a holding variable for the value of A$
B the retention time of a compound
B$ the instrument number
C the area of a single peak
C$ the name of the ID list file
D$ the name of the data file created
D2$ the name of a previously created data file
E$ the method number
F$ the report title (or the word NONE)
G$ the identifier of a compound
H$ the peak type
I the control variable for several loops
Tl the record number of the last record used in the data file
W the number of lines that have been input
Y the sequence number
166
-------
G-A-S C-H-R-O-H-A-T-O-6-R-ft-P-H-Y A-IFHHHK-I-O-W S-Y-S-T-E-H
7/20/1979
PROGRAM LISTING FOR CC2!
1234567891123456789212345678931234567894123456789512345678961234567397
0000000
0010 REH t=t='H=+=+=+=+=t=+=t=+=t=+=t=t=+=+=+=i-=+=+=t=+s+=+=f=+=+=+=<-
0020 REH t GftS CHRQKATOGRAPHY AUTOMATION SYSTEM +
0030 REH + PROGRflH GC21, MICROCOMPUTER INTERFACE *
0040 R01 + BY: J. KQPKE (SHQRCC), JANUARY 18, 1979 +
0045 REH + HOST RECENT REVISION: HAY I, 1979 +
0050 REH +=+=+=+=+=-i-=+=t=+=4=+=M-=+=-i-=-i-=+s+=-f=f=-f=+=+s+=+=+=+=-f=-t-=t=+
0060 REH
0070 ESC
0080 DIM AS[72],A2*[72],B$[23,C$t8J,D$[10],E«10]1F«30],6«8],W[2]
0090 REH
0100 REH INPUT LINES FROK HICRO; STORE IN ARRIVAL FILE
0110 ON ERR THEN GOTO 0150
0120 OPEN FILE[l,n,'6COOOOOOOO'
0130 ON ERR THEN STOP
0140 GOTO 0180
0150 ON ERR THEN STOP
0160 DELAY =1
0170 GOTO 0110
0180 LET H=0
0190 ON ESC THEN GOTO 0520
0200 ON ERR THEN GOTO 0220
0210 INPUT '?%ft$
0220 ON ERR THEN STOP
0230 ON ESC THEN STOP
0240 IF A$=" THEN GOTO 0190
0250 IFH=0 THEN GOTO 0480
0260 IF Attl,63O' GC • THEN GOTO 0480
0270 REH
0230 REH HANDLE FIRST OF TWO MERGED REPORTS
0285 LET A2$=A*
0290 CLOSE FILEtl]
0300 GQSUB 1620
0305 ON ERR THEN GOTO 0310
0306 DELETED*
0310 ON ERR THEN GOTO 0350
0320 OPEN FILEC3,OLD»,31
0330 ON ERR THEN STOP
0340 GOTO 0380
0350 ON ERR THEN STOP
0360 DELAY =1
0370 GOTO 0310
0380 WRITE FILEC3.U,2iD$,0
G-A-S C-H-R-(H1-A-T-0-G-R-A-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-N
7/20/1979 PAGE 2
PROGRAM LISTING FOR GC21
1234567891123456789212345678931234567894123456789512345678961234567897
00 0 0 0 0 0
0390 CLOSE FILEI3]
0400 ON ERR THEN GOTO 0440
0410 OPEN FILEn.n.'GCOOOOOOOO"
0420 ON ERR THEN STOP
0430 GOTO 0470
0440 ON ERR THEN STOP
0450 DELAY =1
0460 GOTO 0400
0470 LET H=0
0475 LET A*=A2*
0480 LET «=»*!
0490 PRINT FILEE1LA*
0500 GOTO 0190
OSiO REH
0520 REH COMPACT ARRIVAL FILE INTO DATA FILE
0530 ON ESC THEN STOP
0540 CLOSE FILEE1J
055060SUB 1620
0560 REH
0570 REH CHECK FOR VALID REPORT FORMAT
0580 ON ERR THEN GOTO 0620
0590 OPEN FILEll.SL'GCOOQOOOOO*
0600 ON ERR THEN STOP
0610 GOTO 0650
0620 ON ERR THEN STOP
0630 DELAY =1
0640 GOTO 0580
0650 LREAD FILEULA*
0660 IF EOFmOl THEN GOTO 0770
0665 ON ERR THEN GOTO 0670
0668 DELETE D$
0670 ON ERR THEN GOTO 0710
0680 OPEN FILE£3,0].D$,31
0690 ON-ERR THEN STOP
0700 GOTO 0740
0710 ON ERR THEN STOP
0720 DELAY =1
0730 GOTO 0670
0740 WRITE FILE[3,1],3,D*,0
0750 CLOSE FILEC3]
0755 CLOSE FILECH
0760 STOP
1234567891123456789212345678931234567894123456789512345678961234567897 1234567891123456789212345678931234567894123456789512345678961234567897
000 0 0 0 0 0 0 0 0 0 0 0
-------
cr>
00
G-A-S C^HHHHK-0-G-fl-A-F-«-Y A-tf-HHHK-I-O-N S-Y-S-T-E-H
7/20/1979 PAGE 3
PROGRAM LISTING FOR CC21
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
0770IFA$O' PEAK NAME TYPE COHP RETN CORR A
* REA FACTOR* THEN GOTO 0650
0780 REN
0790 REN FIND TOTAL AREA OF ALL PEAKS
0300 LREAD FILEflJ.A*
0810 IF AHM2JO" TOTAL AREA' THEN GOTO 0800
0820 LET A=VALCA$ri3,233)
0830 CLOSE FILEC11
0835 ON ERR THEN GOTO 0840
0838 DELETE D*
0840 ON ERR THEN GOTO 0880
0850 OPEN FIIEC3,0],D*,31
0860 ON ERR THEN STOP
0870 GOTO 0910
0880 ON ERR THEN STOP
0890 DELAY =1
0900 GOTO 0840
0910 WRITE FILEC3,1],1,D$,0
0920 LET Tl=l
0930 REH
0940 REN SCAN REPORT FOR ERROR MESSAGES
0950 ON ERR THEN GOTO 0990
0960 OPEN FILE[1,3],'GCOOOOOOOO'
0970 ON ERR THEN STOP
0980 GOTO 1020
0990 ON ERR THEN STOP
1000 DELAY =1
1010 GOTO 0950
1020 LREAD FILEI1LA*
1030 IF EOF(l) THEN GOTO 1060
1040 IF A$n,7K>'ftSSAG£' THEN GOTO 1020
1050 NRITE FILE[3,T1+1LAS
1060 LET T1=TW
1070 GOTO 1020
1080 CLOSE FILEm
1090 REH
1100 REH FIND VARIAN METHOD NUMBER
1110 ON ERR THEN GOTO 1150
1120 OPEN FJLE[1,3],'GCOOOOOOOO'
1130 ON ERR THEN STOP
1140 GOTO 1180
1150 ON ERR THEN STOP
1234567891123456789212345678931234»7894123456789512345678961234567897
0000000
• THEN GOTO 1300
G-A-S C-H-fl-0-H-^-T-O-G-R-A-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-fl
7/20/1979 PAGE 4
PROGRAM LISTING FOR GC21
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1160 DELAY =1
1170 GOTO 1110
1180 LREAD FILEHL A$
1190 IF Attl,6K>" INST" THEN GOTO 1180
1200 IF LEN(A*K=39 THEN LET E*=tf$f.31,LEN(A*>J
1205 IF LEN(A$)>39 THEN LET E*=A$t31,39]
1210 WRITE FILE[3,T1+1],E*
1220 LET T1=T1+1
1230 REH
1240 REM FIND REPORT TITLE, IF ANY
1250 LREAD FILEClliA*
1260 IF A$n,7J="HESSAGEJ THEN GOTO 1250
1270 IF A*C1,6J=' PEAK' THEN GOTO 1300
1280 LET F$=A$[17,LEN(A$)]
1285 IF F*="
1290 GOTO 1310
1300 LET F$="NONE"
1310 IF F$tLEN(F*)3O' " THEN GOTO 1319
1311 LET F$=F«1,LEN(F$M]
1312 GOTO 1310
1319 WRITE FILEC&TWLF*
1320 LET T1=TH-1
1330 Rffl
1340 REM IGNORE LINES NOT DESCRIBING PEAKS
1350 ON ERR THEN STOP
1360 LREAD FILTH LA*
1370 IF EOFlDOl THEN GOTO 1410
1380 CLOSE FILEH]
1390 CLOSE FILEC33
1400 STOP
1410 ON ERR THEN GOTO 1350
1420 LET D=VAL(A$[1,6J)
1430 ON ERR THEN STOP
1500 REM
1510 REM COPY IDENTIFIER, TYPE, RETENTION TINE, AND AREA
1520 LET G$=A*[9,16J
1521 IF G$£LEN(G$)K>" • THEN GOTO 1530
1522 LET G$=G$n,LEN(G*)-i]
1523 GOTO 1521
1530 IF G$=" UNEXP" THEN LET Gf^XXmXXX'
1535 LET H*=A*[19,20]
1540 LET B=VAL(A*C34,413)
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
-------
1C
G-A-S C-4HHHH^HHH*-A-P-H-Y A-U-HHf-A-T-I-O-N S-Y-S-T-E-M
7/20/1979 PAGE 5
PROGRAM LISTING FOR GC21
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1550 LET C=A*VAL(A$[51,62])/100
1560 HRITE FIL£f3,TH-l],G*,H*,B,C,0,0
1570 LET T1=T1+1
1580 GOTO 1350
1590 REM
1600 REM
1610 REM M H H H H H i n i m 1 1 i H 1 1 M 1 1 1 m 1 1 K 1 1 mn mt
SUBROUTINE TO CREATE DATA FILE NAME AND
PUSH IT INTO THE LIST FILE GCOOOOw
M it*
1620 REN
1630 REM
1640 REM
1650 REM FIND INSTRUMENT NUMBER
1660 ON ERR THEN GOTO 1700
1670 OPEN FItEU,3L"GCOOOOOOOO'
1680 ON ERR THEN STOP
1690 GOTO 1730
1700 ON ERR THEN STOP
1710 DELAY =1
1720 GOTO 1660
1730 LREAD FILEHLAt
1740 IF EOF(1)O1 THEN GOTO 1750
1741 LET A*=' INST 99"
1750 IF A*£1,6K>" INST" THEN GOTO 1730
1760 CLOSE FILEU1
1770 LET B$=Attll,12J
1780 REM
1790 REM OPEN ID LIST FILE; FILL IT UITH
1800 REM DUMMY ID'S IF IT IS NEU
1810 IF B»[M]=- ' THEN LET B«l,l]="0'
1820 LET C$="GCOOOO",B*
1830 ON ERR THEN GOTO 1850
1840 RENAME CfcW
1850 ON ERR THEN STOP
1860 IF SYS(7)O48 THEN GOTO 1890
1870
1880
DELAY =1
3QTO 1830
1890 IF SYSt7)O-9 THEN GOTO 1990
1900 ON ERR THEN GOTO 1940
1910 OPEN FILE[2,OLC«, 11
1920 ON ERR THEN STOP
1930 GOTO 1970
1940 ON ERR THEN STOP
1950 DELAY =1
G-A-S C-H-R-0-«-ft-T-0-G-fi-A-P-H-Y A-U-T-0-M-A-T-I-O-N S-Y-S-T-E-H
7/20/1979 PAGE 6
PROGRAM LISTING FOR GC21
1234567891123456789212345678931234567894123456789512345678961234567897
0000000
1960 GOTO 1900
1970 GOTO 2105
1980 ON ERR THEN GOTO 2020
1990 OPEN FILEt2,0],Cf, 11
2000 ON ERR THEN STOP
2010 GOTO 2050
2020 ON ERR THEN STOP
2030 DELAY =1
2040 GOTO 1980
2050 FOR 1=1 TO 100
2060 WRITEFILE[2,I],'GC99999999'
2070 NEXT I
2090 REM
2100 REM DETERMINE DATE OF INJECTION
2105 IF A$[48,513O*DATE11 THEN GOTO 2130
2110 LET D*="GC",B$[1,2],A«52,55]
2120 GOTO 2180
2130 LET D$="GC',B$tl,21,"0000"
2140 LET M[7-LEN(STR»(SYS(2)»,6]=STR*(SYS(2))
2150 LET D«9-LEN(STRf(SYS(l}»,8]=STR$(SYS
-------
G-ft-S C^-0-H-A-T-CHrR-ft-f-H-Y A-
-------
G-A-S C-fHMhM-A-T-O-6-R-A-P-H-y A-IK-O-H-A-T-MHI S-Y-S-T-E-H
7/20/1979 PAGE 9
SYMBOL TABLE FOR GC21
SYMBOL REFERENCES
1850 1830
1890 1860
1900 1960
1940 1900
1970 1930
1980 2040
1990 1890
2020 1980
2050 2010
2105 1970
2130 2105
2180 2120
2220 2190
2270 2210
2300 2280
A 0820 1550
A* 0080 0210 0240 0260 0285 0475 0490 0650 0770 0800
0810 0820 1020 1040 1050 1180 1190 1200 1205 1250
1260 1270 1280 1360 1420 1520 1535 1540 1550 1730
1741 1750 1770 2105 2110
A2$ 0080 0285 0475
B 1540 1560
B$ 0080 1770 1810 1820 2110 2130
C 1550 1560
C$ 0080 1820 1840 1910 1990
D 1420
Dt 0080 0308 0320 0380 0668 0680 0740 0838 0850 0910
2110 2130 2140 2150 2190 2200 2230 2240 2370
D2» 2180 2190 2220 2270 2290 2340 2350
E$ OOSO 1200 1205 1210
F* 0080 1280 1285 1300 1310 1311 1319
ail 0120 0290 0410 0490 0540 0590 0650 0755 0800 0830
0960 1020 1080 1120 1180 1250 1360 1380 1670 1730
1760
FLI2 1910 1990 2060 2180 2270 2340 2350 2370 2380
FLI3 0320 0380 0390 0680 0740 0750 0850 0910 1050 1210
1319 1390 1560
G« 0080 1520 1521 1522 1530 1560
H$ 0080 1535 1560
I 2050 2060 2070 2330 2340 2350 2360
Tl 0920 1050 1060 1210 1220 1319 1320 1560 1570
U 0180 0250 0470 0480
Y 2220 2225 2240
-------
SECTION 24
FILE STRUCTURES
GCAS.
The following tables detail the structure of the files used in the
TABLE 18. STRUCTURE OF THE SAMPLE FILE CONTROL RUN RESULTS FILE
Name of file: PPPPPPPA.RR
where PPPPPPP = parameter/method code
A = a letter of the alphabet
File Number:
Contents
This is a sequential file consisting of eighty-byte strings.
The format of the strings and their order are defined in the
Sample File Control Foreground BASIC Functional Design.
172
-------
TABLE 19. STRUCTURE OF THE ARRIVAL FILE
Name of file: GCOOOOOOOO
File Number: 1
Contents
This is a sequential file. The report is placed in this file one
line at a time as it is received from the microcomputer. Each line
is a string of at most 70 characters.
173
-------
TABLE 20. STRUCTURE OF THE ID LIST FILE
Name of file:
GCOOOOII
where II = instrument number
File Number:
Record Length:
11 bytes
Record
1
2
3
Contents
most recent D$
second most recent D$
third most recent D$
100
hundredth most recent D$
where D$ = the name of a data file
174
-------
TABLE 21. STRUCTURE OF THE INJECTION DATA FILE
Name of file: GCIIMMDDSS
where II =
MM =
DO =
SS =
instrument number
month
day
sequence number
File Number: 3
Record Length: 31 bytes
Record
1
2
n+2
n+3
n+4
J, D$, J2
V0$
E$
F$
G$,H$,B,C,L,L2
Contents
where J = data file useability flag
1. good data
2. no TOTAL AREA
3. wrong format
D$ = name of the data file
J2 = status flag
1. has been processed
2. never processed
where V0$ = MESSAGE (if any)
where E$ = method number
report title
where G$ = identifier
H$ = peak type
B = absolute retention time
C * peak area
L = calculated concentration
L2 = calculated relative
retention time
n+5
G$,H$,B,C,L,L2
where n = number of error messages
175
-------
TABLE 22. STRUCTURE OF THE METHOD FILE
Name of file: GCMMMM where MMMM = method number
File Number: 4
Record Length: 200 bytes
Record Contents
IT5,U$,N1,N2,N$where T$ = name of method file
U$ = name of user
Nl = type of method
1. internal standards
2.. purge and trap
3. liquid/liquid
4. direct aqueous
N2 = type of retention time
1. relative
2. capacity ratio
N$ = identifier for
relative retention time
reference compound, or
capacity ratio dead
volume time as a string
31-1 V$,V1$,V2$,V3$,V4$,V5$,V6$ where V$ = identifier
VI$ = first compound name
V2$ = first CAS number
V3$ = second compound name
V4$ = second CAS number
V5$ = third compound name
V6$ = third CAS number
31 D4$,I$,K,R1,R2,R3,J3 where D4$ = date of calibration
1$ = superstring of injection
IDs of standards
K = type of fit
1. linear regression
2. quadratic regression
3. linear interpolation
4. linear regression
forced through origin
Rl = constant term of equation
R2 = linear term of equation
R3 = quadratic term of equation
J3-= fitting error
176
-------
TABLE 22. (Continued)
Record Contents
31+1 G(i,l),G(i,2),G(i,3),....,G(i,30)
where G(i,odd) = concentration
G(i,even) = area
31-1 V$,V1$,V2$,V3$,V4$,V5$,V6$
31 D4$,I$,K,R1,R2,R3,J3
6(i,l),G(i,2),6{1,3), G{i,30)
where i = counter for identifiers
177
-------
TABLE 23. STRUCTURE OF THE TEMPORARY FORMATTED OUTPUT FILE
Name of file: GCOMMMM where MMMM = method number
File Number:
Contents
This is a sequential file. The formatted output report is placed
into this file line by line as it is generated. Each line is a
string of at most 132 characters.
178
-------
TABLE 24. STRUCTURE OF THE CONCENTRATION PATTERN FILE
Name of file:
File Number:
Record Length:
GGMMMMOSS
7
4 byte:
where MMMM = method number
SS = sequence number matching
a letter of the alphabet
Record
1
2
Contents
A5 for first Identifier
A5 for second identifier
A5 for third identifier
where A5 * the known concentration
179
-------
TECHNICAL REPORT DATA
(Please read Instructions on the reverse before completing)
1. REPORT NO.
EPA-600/4-80-011
3. RECIPIENT'S ACCESSION NO.
4. TITLE AND SUBTITLE
Program Documentation for the Gas Chromatography
Automation System
REPORT DATE
February 1980 issuing date
6. PERFORMING ORGANIZATION CODE
7. AUTHOR(S)
Jonathan E. Kopke
8. PERFORMING ORGANIZATION REPORT NO.
9. PERFORMING ORGANIZATION NAME AND ADDRESS
Southwestern Ohio Regional Computer Center
University of Cincinnati
Cincinnati, Ohio 45220
10. PROGRAM ELEMENT NO.
A38BID
11. CONTRACT/GRANT NO.
GS-05S-10458
Task No. EPA-79-?19
12. SPONSORING AGENCY NAME AND ADDRESS
Environmental Monitoring and Support Laboratory
Office of Research and Development
U.S. Environmental Protection Agency
Cincinnati, Ohio 45268
13. TYPE OF REPORT AND PERIOD COVERED
Extramural
14. SPONSORING AGENCY CODE
EPA/600/06
15. SUPPLEMENTARY NOTES
16. ABSTRACT
This documentation contains the program listings, program flowcharts, symbols
definitions, symbol references and program descriptions of all the Basic
language programs which implement the functional specifications for an advanced
Chromatography automation system (EPA report EPA 60014-79-038). The programs
are written in Data General Extended Basic Revision 4.3.
17.
KEY WORDS AND DOCUMENT ANALYSIS
DESCRIPTORS
b.lDENTIFIERS/OPEN ENDED TERMS C. COSATI Field/Group
Gas Chromatography
Calibrating
Quality Assurance
Computers
091B
141B
071C
18. DISTRIBUTION STATEMENT
Release to public
19. SECURITY CLASS (ThisReportI
Unclassified
21. NO. OF PAGES
186
20. SECURITY CLASS (Thispage)
Unclassified
22. PRICE
EPA Form 2220-1 (9-73)
180
U.S. GOVERNMENT ffllNTINGOFf ICE: 1980-657-146/5574
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