NEIC
EPA-330/9/80-OOS
NEIC COMPUTER ASSISTED EVALUATION OF
GC/MS DATA
FOP Organic Priority Pollutant Analysis
And Organic Characterisation
October 1980
&EPA
national enforcement investigations center
denver federal center bldg 53, box 25227 denver, ro 80225
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UNITED STATES ENVIRONMENTAL PROTECTION
EPA-330/9/80-003
NEIC COMPUTER ASSISTED EVALUATION OF
GC/MS DATA
For Organic Priority Pollutant Analysis
And Organic Characterization
October 1980
Barbara A. Hughes
0. John Logsdon II
NATIONAL ENFORCEMENT INVESTIGATIONS CENTER
Denver, Colorado
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CONTENTS
Introduction ... 1
Summary of Method . 1
Interferences 2
Apparatus and Personnel 2
Procedure
Start Up ... 2
Routine Operation 4
Quality Control '
Precision and Accuracy ... 6
References 5
Appendices-
A Procedures, Methods, Library Lists, and User Library
Associated with Automated Evaluation of GC/MS Data A-l
Base/Neutral Library List A'2
Volatiles in Air Library List A-3
Acid Library List A"4
Volatiles in Water Library List A-5
Priority Pollutant Libraoy List A~6
B Operations of Procedure EVAL0 B-l
Trace of Procedure EVAL0 B-17
Typical Output of EVAL0 B-18
C Operation of EVAL2 C-l
Trace of Procedure EVAL2 C-2
D Operation of Procedure ESPEC D-l
Trace of Procedure ESPEC D-2
E Operation of Procedure ISCHK E-l
Trace of Procedure ISCHK E-2
Acid Internal Standard Library List E-3
Base/Neutral Internal Standard Library List E-4
Volatiles in Water Internal Standard Library List E-5
Volatiles in Air Internal Standard Library List E-6
Typical Output of ISCHK E-7
F Operation of MQIS F'l
Trace of Procedure MQIS F'2
Typical Output of HQIS F-3
G Operation of ESET0 G-l
Trace of Procedure ESET0 G-2
H Operation of ESET2 H-l
Trace of Procedure ESET2 H-2
I Operation of EVAL0Q 1-1
Trace of Procedure EVAL0Q I~2
J Operation of EVAL2Q J"l
Trace of Procedure EVAL2Q J"2
K Operation of MQSA K-l
Trace of Procedure MQSA K-2
L Operation of RFQUAL L-l
Trace of Procedure RFQUAL L-2
Source File for RFQC L-3
Input File for RFQC L-7
Typical Output of RFQUAL L-8
M Operation of Procedure EVALSP M-l
Trace of Procedure EVALSP M-2
N Operation of Procedure EVALLB N'l
Trace of Procedure EVALLB • • • • N-2
0 Operation of Procedure DISK 0-1
Trace of Procedure DISK 0-2
Source File for DISK 0-3
Input File for DISK 0-8
Typical Output from DISK 0-9
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1.0 INTRODUCTION
1.1 The report describes an automated procedure developed at NEIC for
evaluating GC/MS data collected using standard analytical methods. The
procedure generates quantitative data for preselected compounds, and it can
optionally generate qualitative GC/MS characterization of other organic
compounds that are present in a sample.
2.0 SUMMARY OF METHOD
2.1 The automated procedure EVAL0 processes a data file by locating
an internal standard (IS) within a fixed retention time (RT) window, and by
locating preselected or target compounds within fixed relative retention
time (RRT) windows. One internal standard is used for quantitative mea-
surement and relative retention time calculation. One or more internal
standard may be used for quality assurance of GC/MS operating conditions
and of standard analytical methods. Target compounds (compounds of in-
terest) are located in the data file and identified using relative re-
tention time data and a computerized reverse-search library procedures. In
reverse search, the mass spectrum of a target compound is selected from a
user-created library of standard reference compounds and compared to mass
spectra in the GC/MS run within a set relative retention time window. If
the compound is located in the GC/MS run, the area of preselected ion is
measured and stored. The procedure prints a copy of the reconstructed ion
chromatogram (RIC), the mass spectrum of each target compound detected, and
the quantisation and identification report for each file processed. The
identification report indicates how well the library spectrum of a target
compound matches the sample compound spectrum. Compounds other than target
compounds (unknowns) present in the sample can be compared to the entries
in the National Bureau of Standards (NBS) library of mass spectra. If the
analyst elects to identify unknown compounds in the sample, the procedure
prints a comparison of unknown spectra to library spectra, and a quali-
tative report listing its best identification of unknown compounds.
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3.0 INTERFERENCES
3.1 A compound may meet identification criteria and not be quan-
titated because the ion preselected for quantisation was not intense enough
in the run. When a target compound is not quantitated, a "NOT FOUND" is
printed in the quantisation report.
3.2 Multiple entries for a single compound may be printed in the
quantisation list. Multiple identifications may occur when the ions used
to identify a compound maximize more than once within the relative re-
tention time window set for that compound. Extraneous entries are deleted
after manual evaluation of the mass spectra by the analyst.
3.3 If chemical isomers elute close to one another, the procedure may
mislabel the compounds. Manual examination of the mass spectra and the RIC
usually results in the correct identification and quantisation of the
compounds. A few isomers are reported as isomer pairs.
4.0 APPARATUS AND PERSONNEL
4.1 The user procedures were assembled on Finnigan INCOS software,
Revision 3.1 and compatible hardware.
4.2 Personnel must know how to use Finnigan INCOS software. The
person(s) must have a working knowledge of procedure writing and execution,
the awareness to differentiate a software problem from a hardware problem,
and the ability to solve or circumvent a software problem.
5.0 PROCEDURE
5.1 Start Up
1. Load the procedures, methods, library lists, and the user
library listed in Appendix A onto the INCOS system disc.
-------
2. Examine chromatograms of standard reference compounds.
Locate and identify all of the standard compounds. Record the scan number
of the internal standard used for quantisation and relative retention time
calculation. (Each standard reference mixture or sample must contain at
least one internal standard.) Calculate the RRT for each standard ref-
erence compound using a routine available in the data system.
3. Study the mass spectrum of each standard. Select an ion that
is characteristic of the compound. The ion that is most often chosen is
the most intense ion or base peak. The ion selected for any compound must
be different in mass from the ion chosen for the compound that elutes
directly before it or immediately after it in the chromatographic run. If
the selected ion is not the base peak, it must be at least 50% as intense
as the base peak.
4. Create a user library containing the mass spectra of interest
(target compounds). Each library entry should contain, in addition to mass
and intensity data, relative retention time (RRT), quantitation mass (ion used
for quantitation), standard amount, reference peak (internal standard).
5. Evaluate standard reference mixtures using the automated
prescreening procedure (EVAL0Q or ESET0). Check the resulting quanti-
tation list to be certain that all of the compounds in the standard mix are
present. If a compound is not present, locate the peak manually and add
its area to the quantitation list.
6. Execute the master evaluation procedure (EVAL0). If all of
the standard components are found, use the data system to update response
factors, retention times, and relative retention times. If all of the
standard reference components are found, an audit has already been per-
formed by the master evaluation procedure on the standard retention times
and relative retention times.
7. Audit the standard compound response factors using procedure
RFQUAL.
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8. The data system has now been standardized. It is ready to
evaluate daily standards, samples, and quality control samples.
5.2 Routine Operation
1. Analyze standards. Once the data system has been stand-
ardized (as in Section 5.1), daily standards must be run to ascertain if
the instrument is operating within the quality assurance limits set by the
analytical procedure.
2. Evaluate standards using the master evaluation procedure
(EVAL0). Update the retention times, relative retention times, and re-
sponse factors for each compound. Updating the standard parameters permits
a correction for small daily variation in instrument response. A copy of
the daily standardization factors must be kept with the sample(s).
3. Append the response factor for each standard compound to a
response list for that compound. Determine if the daily standard response
factors are within the limits set by the analytical method using procedure
RFQUAL.
4. Analyze samples and quality control samples using the same
instrument conditions used to analyze standards. Quality control samples
include blanks, replicates, and spikes.
5. Evaluate samples using the master evaluation procedure
(EVAL0). The procedure will locate and quantitate target compounds using
the standard parameters stored in the system. The analyst can elect to
have the procedure identify non-target organic compounds that are present.
6.0 QUALITY CONTROL
6.1 The analytical instrument is calibrated to meet the specifi-
cations described in the analytical method.
-------
6.2 The daily standardization of the analytical instrument includes
blank analyses and standard reference mixture analysis. A daily standard
analysis permits the analyst to update quantitation parameters prior to
sample analysis. The daily retention times and relative retention times
are audited by the master evaluation procedure EVAL0. The daily response
factors are audited by the procedure RFQUAL. The daily retention times,
relative retention times, and response factors should not vary beyond the
limits set by the analytical method. If these parameters do exceed the
limits, the standard analysis should be rejected and rerun.
6.3 One internal standard is added to the sample or sample mixture
prior to GC/MS analysis. This internal standard is used for relative re-
tention time calculations and for quantitative measurement of sample com-
ponents. One or more internal standard may be added to the sample for qual-
ity assurance of GC/MS operating conditions and of standard analytical methods.
6.4 The mass chromatogram of the internal standard(s) is examined to
check the peak shape of the ion used for quantitation for any abnormalities
such as the splitting of the peak, and to monitor the area of the peak(s).
The procedure ISCHK locates and quantitates the internal standard compound(s)
in standard mixture analyses and in sample analyses. The operator records
these area values and computes the experimental limits of the values. If
the peak area of the internal standard(s) exceeds the experimental limits
established by the operator, the standard run or the sample run must be
rejected.
6.5 Each compound identification is audited by manual examination of
the mass spectrum. The identity of a compound is confirmed: (a) if its rel-
ative retention time agrees with that of a standard analyzed under identical
conditions to within ± 10%, (b) if three characteristic ions maximize in the
spectrum, and (c) if the ratios of the intensities (peak height) of these three
ions agree within ± 20% to those ratios in a standard reference compound.
6.6 The accuracy of the quantitative measurements is monitored with
the aid of replicate analyses and the addition of spiking solutions.
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7.0 PRECISION AND ACCURACY
7.1 The overall precision and accuracy is limited by the quality of
the raw data evaluated.
8.0 REFERENCES
(1) "Green List: Recommended List of Priority Pollutants", April
1977, Revised.
(2) "Sampling and Analysis Procedures for Screening of Industrial
Effluents for Priority Pollutants", U.S. EPA, Environmental Monitoring and
Support Laboratory, Cincinnati, Ohio, March 1977, Revised April 1977.
(3) "INCOS Data System - MSDS Operators Manual - Revision 3",
Finnigan Instruments, March 1978.
(4) "Quality Assurance Program for the Analyses of Chemical Con-
stituents in Environmental Samples", U.S. EPA, Environmental Monitoring and
Support Laboratory, Cincinnati, Ohio, March 1978.
(5) "Organic Pollutant Analysis Quality Assurance and Document
Control Procedures", U.S. EPA, NEIC, Denver, Colorado, Revision 1, April
1979.
(6) "Part III Environmental Protection Agency Guidelines Establishing
Test Procedures for the Analysis of Pollutants; Proposed Rules", Federal
Register, Vol. 44, No. 233, Monday, December 3, 1979. Washington, D.C.:
U.S. Government Printing Office.
-------
APPENDIX A
Procedures, Methods, Library Lists, and User Library
Associated with Automated Evaluation of GC/MS Data
Base/Neutral Library List
Volatiles in Air Library List
Acid Library List
Volatiles in Water Library List
Priority Pollutant Library List
-------
Procedures, Methods, Library Lists, and User Library Associated with
Automated Evaluation of GC/MS Data
A-l
EVAL0.PR
EVAL0A.PR
EVAL0B.PR
EVAL0C.PR
EVAL0D.PR
EVAL0E.PR
EVAL0F.PR
EVAL0G.PR
EVAL0H.PR
EVAL0I.PR
EVAL0J.PR
EVAL0K.PR
EVALM0.PR
EVALM1.PR
EVALM2.PR
PRINP1.ME
PRINP2.ME
PRINNM.ME
EVAL2.PR
EVAL2A.PR
EVAL2B.PR
EVAL2C.PR
EVAL2D.PR
EVAL2E.PR
EVAL2F.PR
EVAL2G.PR
EVAL2H.PR
EVAL2I.PR
EVAL2J.PR
EVAL2K.PR
EVALM0.PR
EVALM1.PR
EVALM2.PR
PRINP1.ME
PRINP2.ME
PRINNM.ME
ESPEC.PR
ESPEC1.PR
ESPEC2.PR
ESPEC3.PR
ESPEC4.PR
ESPEC5.PR
ESPEC6.PR
ESPEC7.PR
PRINE1.ME
PRINE2.ME
PRINNM.ME
ISCHK.PR
ISCHK1.PR
MQIS.PR
ESET0.PR
ESETA.PR
ESET2.PR
ESETA.PR
EVAL0Q.PR
EVAL0C.PR
EVAL0D.PR
EVAL0F.PR
EVAL0G.PR
EVAL0H.PR
EVAL0I.PR
PRINP2.ME
EVAL2Q.PR
EVAL2C.PR
EVAL2D.PR
EVAL2F.PR
EVAL2G.PR
EVAL2H.PR
EVAL2I.PR
PRINP2.ME
MQSA.PR
RFQUAL.PR
RFQC.MS
RFQC.IN
EVALSP.PR
EVALS1.PR
EVALLB.PR
EVALL1.PR
DISK.PR
DISK1.PR
DISK2.PR
LOG.MS
LOG.IN
ACCHK.LL
BNCHK.LL
VOLCHK.LL
AIRCHK.LL
PPBN.LL
PPVOL.LL
PPPH.LL
PPAIR.LL
PP.LL
LibraryPP.LS
LibraryPP.LX
-------
Base/Neutral Library List
A-2
INPUT FILE PPBN LL. OUTPUT FILE PPUN LL
pp.
pp.
pp.
pp.
pp,
pp.
pp.
pp.
ir.f
IS
35
42
56
69
75
84
PP,
PP,
PP.
PP,
PP,
PP,
PP,
PP,
1
20
36
43
62
70
76
130
PP,
PP.
PP,
PP,
PP,
PP,
PP,
PP,
5
25
37
52
63
71
77
136
PP,
PP,
PP,
PP,
PP,
PP,
PP,
3
2o
37
53
66
72
73
PP,
PP,
PP,
PP,
PP,
PP,
PP,
9
27
4O
54
67
73
BO
PP,
PP,
PP,
PP,
PP,
PP,
PP,
12
SB
41
55
68
74
81
NAM MUM
PP
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
FP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
129
1
5
8
9
12
IS
20
25
26
27
28
35
36
37
39
40
41
42
43
52
53
54
55
56
62
63
66
67
6G
69
70
71
72
73-
74'
75
76
77
78
80
81
84
130
136
WT FORMULA
212 C16 010
154 C12 H10
184 C12 H12 N2
1BO C6 H3 CL3
282 C6 CL6
234 C2 CL6
142 C4 HB O CL2
162 CIO H7 CL
146 C6 H4 CL2
146 C6 H4 CL2
146 C6 H4 CL2
252 C12 H10 N2 CL2
IBS C7 H6 O4 N2
182 C7 H6 04 N2
182 C12 H10 N2
202 C16 H10
204 C12 H9 0 CL
248 CIS H9 0 BR
17O C6 Hia 0 CL3
172 C5 H10 02 CL2
258 C4 CL6
270 C5 CL6
138 C9 H14 0
128 CIO H8
123 C6 H5. 02 N
169 C12 Hll.N
130 C6 H14 0 N2
390 C24 H3B 04
312 CIS H20 04
278 C16 H22 04
390 C24 H38 04
222 C12 H14 04
194 CIO H10 04
228 C18 HIS
252 C20 H12
252 C20 H12
252 C20 H12
228 CIS H12
152 C12 HS
178 C14 H1O
166 C13 H10
178 C14 H10
202 C16 H10
188 C14 D1O
136 CS D8
NAME
ISB D10-PYRENE U29)
01 ACENAPHTHENE
05 BENZIDINE
1,2,4-TR1CHLORODENZENE
HEXACHLOROHENZENE
HEXACHLOROETHANE
BIS < 3-CHLOROETHYL)ETHER
2-CHLORONAPHTHrtLENE
08
09
12
18
SO
25
26
27
28
35
36
37
39
40
41
42
43
52
53
54
55
56
62
63
66
67
68
69
70
71
72
73
74
75
76
77
78
8O
81
84
1.2-DICHLORODENZENE
1, 3-DICHLORCBENZEIME
1.4-DICHLOROBENZENE
3,3'-DICHLORDBENZlDINE
2,4-DINITROTOLUENE
2,6-D1NITROTOLUENE
1,2-DIPHENYLHYDRAZINE (I1EAS
FLUORANTHENE
4-CHLOROPHENYL PHENYL ETHER
4-BROMOPHENYL PHENYL ETHER
BIS < 2-CHLCROISDPROPYL > ETHER
BIS < 3-CHLOROETHOXY)METHANE
HEXACHLOROBUTADIENE
HEXACHLORCCYCLOPENTAD1ENE
1SOPHORONE
NAPHTHALENE
NITROBENZENE
N-NITROSGDIPHENYLAMINE (MEAS
N-NITR030DIPROPYLAMINE
BIS(2-ETHYLHEXYL)PHTHALATE
BUTYL BENZYL PHTHALATE
DI -N-B'JTYLPHTHrtL ATE
DI-N-OCTYLPHTHALATE
DIETHYLPHTHALATE
DIMETHYLPHTHALATE
BENZO(A)ANTHRACENE
BENZONAXPYRENE
3,4-BENZOFLUORANTHENE
BENZONKNFLUORANTHENE
CHRY5ENE
ACENAPHTHYLENE
ANTHRACENE
FLUORENE
PHENANTHRENE
PYRENE
SUB D10-PHENANTHRENE (13O>
ISB D8-NAPHTHALENE (136)
AS AZOB
AS DIP
-------
Volatiles in Air Library List
A-3
INPUT FILE: PPVOL. LL, OUTPUT FILE: PPVDL. LL
pp*
pp,
pp,
pp,
pp.
122
10
23
45
85
PP,
PP,
PP,
PP,
PP,
2.
11
29
46
86
PP,
PP,
PP,
PP,
PP,
3
13
30
47
87
PP,
PP,
PP,
PP,
PP,
4
14
32
43
88
PP,
PP,
PP,
PP,
PP,
6
15
33
49
141
PP,
PP,
PP,
PP,
PP,
7
16
44
51
123
NAM MUM:
PP
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
122:
2:
3:
4:
6:
7:
10:
11:
13:
14:
15:
16:
23:
29:
30:
32:
38:
44:
45:
46:
47:
48:
49:
51:
85:
86:
87:
88:
141:
123:
126
56
53
78
152
112
98
132
98
132
166
64
118
96
96
112
106
84
50
94
250
162
136
206
164
92
130
62
41
128
WT FORMULA
C4. H8. CL2
C3. H4. 0
C3. H3. N
C6. H6
C. CL4
C6. H5. CL
C2. H4. CL2
C2. H3. CL3
C2. H4. CL2
C2. H3. CL3
C2. H2. CL4
C2. H5. CL
C. H. CL3
C2. H2. CL2
C2. H2. CL2
C3. H6. CL2
C8. H10
C. H2. CL2
C. H3. CL
C. H3. BR
C. H. BR3
C. H. CL2. BR
C. CL3. F
C. H. CL. BR2
C2. CL4
C7. HB
C2. H. CL3
C2. H3. CL
C2. H3. N
C. H2. CL. BR
NAME
ISV
02
03
04
06
07
10
11
13
14
15
16
23
29
30
32
38
44
45
46
47
48
49
51
85
86
87
88
SPV
ISV
1,4-DICHLOROBUTAIME (122)
ACROLEIN
ACRYLOMITRILE
DENZENE
CARBONTETRACHLORIDE
CHLOROBENZENE
1,2-DICHLOROETHANE
lil*1-TRICHLOROETHANE
If1-DICHLOROETHANE
1,1,2-TRICHLOROETHANE
1,1,2, 2-TETRACHLDROETHANE
CHLORDETHAIME
CHLOROFORM
li1-DICHLOROETHENE
If2-TRANS-DICHLOROETHYLENE
1,2-DICHLORDPROPANE
ETHYLBENZENE
METHYLENECHLORIDE
METHYL CHLORIDE
METHYL BROMIDE
BROMOFORM
BROMODICHLOROMETHANE
TRICHLOROFLUOROMETHANE
DIBROMOCHLOROMETHANE
TETRACHLOROETHENE
TOLUENE
TR1CHLOROETHENE
VINYLCHLORIDE
ACETONITRILE <141)
BROMOCHLOROMETHANE (123)
-------
Acid Library List
A-4
INPUT FILE: PPPH. LL, OUTPUT FILE: PPPH. LL
PP, 133 PP, 135 PP, 21 PP,
PP, 34 PP, 57 PP, 58 PP,
PP, 65 PP, 134
22
59
PP,
PP,
24
60
PP,
PP,
31
64
NAM MUM:
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
133:
135:
21:
22:
24:
31:
34:
57:
58:
59:
60:
64:
65:
134:
WT FORMULA
188 C14. D10
136 C8. D8
196 C6. H3. 0. CL3
142 C7. H7. 0. CL
128 C6. H5. 0. CL
162 C6. H4. 0. CL2
122 CB. H10. 0
139 C6. H5. 03. N
139 C£. H5. 03. N
184 C6. H4. 05. N2
198 C7. H6. 05. N2
264 C6. H. 0. CL5
94 C6. H6. 0
162 C7. H5. 0. F3
NAME
ISA D10-PHENANTHRENE <133)
ISA D8-NAPHTHALENE <135)
21 2, 4, 6-TRICHLOROPHENOL
4-CHLORO-3-METHYLPHENOL
2-CHLOROPHENQL
2, 4-DICHLOROPHEMDL
22
24
31
34
57
58
59
60
64
2, 4-DIMETHYLPHENOL
2-NITROPHENOL
4-NITROPHENOL
2, 4-DINITROPHENOL
4,6-DINITRO-O-CRESOL
PENTACHLOROPHENOL
65A PHENOL
SUA A,A,A-TRIFLUORO-M-CRESOL (134)
-------
Volatile? in Water Library List
A-5
INPUT FILE: PPAIR.LL. OUTPUT FILE: PPAIR.LL
pp,
pp,
pp,
pp,
pp.
125
10
23
47
144
PP,
PP,
PP,
PP,
PP,
3
11
29
85
145
PP,
PP,
PP,
PP,
PP,
4
13
30
86
146
PP,
PP,
PP,
PP,
PP,
6
14
32
87
147
PP,
PP,
PP,
PP,
7
15
33
142
PP,
PP,
PP,
PP,
8
18
44
143
NAM MUM:
PP
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
125:
3:
4:
6:
7:
8:
10:
11:
13:
14:
15:
18:
23:
29:
30:
32:
38:
44:
47:
85:
86:
87:
142:
143:
144:
145:
146:
147:
186
53
78
152
112
180
98
132
98
132
166
142
118
96
96
112
106
84
250
164
92
130
58
86
128
246
126
136
WT FORMULA
C6. F6
C3. H3. N
C6. H6
C. CL4
C6. H5. CL
C6. H3. CL3
C2. H4. CL2
C2. H3. C'.3
C2. H4. CL2
C2. H3. CL3
C2. H2. CL4
C4. H8. 0. CL2
C. H. CL3
C2. H2. CL2
C2. H2. CL2
C3. H6. CL2
C8. H10
C. H2. CL2
C. H. BR3
C2. CL4
C7. HB
C2. H. CL3
C3. H6. 0
C6. H14
C. H2. CL. BR
C6. BR. F5
C4. H8. CL2
C. CL3. F
NAME
AI5
03
04
06
07
08
10
11
13
14
15
IB
23
29
30
32
38
.44
47
85
86
87
SPA
SPA
SPA
SPA
SPA
SPA
HEXAFLUOROBENZENE (125)
ACRYLONITRILE
BENZENE
CARBONTETRACHLORIDE
CHLOROBENZENE
1,2,4-TRICHLOROBENZENE
1,2-DICHLQROETHANE
1,1,1-TRICHLOROETHANE
1,1-DICHLOROETHANE
1,1,2-TRICHLOROETHANE
1,1,2, 2-TETRACHLOROETHANE
BIS < 2-CHLOROETHYL)ETHER
CHLOROFORM
1, 1-DICHLOROETHENE
1,2-TRANS-DICHLOROETHYLENE
1,2-DICHLOROPROPANE
ETHYLBENZENE
METHYLENECHLORIDE
BROMDFORM
TETRACHLOROETHENE
TOLUENE
TRICHLOROETHENE
ACETONE (142)
HEXANE
BROMOCHLOROMETHANE (144)
BROMOPENTAFLUOR03ENZENE (145)
1,4-DICHLOROBUTANE (146)
FLUOROTRICHLOROMETHANE (147)
-------
Priority Pollutant Library List (Page 1)
A-6
INPUT FILE: PP.LL. OUTPUT FIl
PP. 1 PP, 2 PP.
PP. 7 PP. 8 PP.
PP. 13 PP, 14 PP.
PP, 19 PP, 28 PP,
PP. 25 PP. 26 PP.
PP. 31 PP. 32 PP.
PP. 37 PP. 38 PP,
PP. 43 PP. 44 pp.
PP. 49 PP, 50 PP.
PP, 55 PP. 56 PP.
PP. 61 PP, 62 PP.
PP. 67 PP. 68 PP.
PP. 73 PP. 74 PP,
PP. 79 PP. 80 PP.
PP. 85 PP. 86 PP.
PP. 91 PP. 92 PP.
PP. 97 PP. 93 PP.
PP. 103 PP. 104 PP.
PP. 109 PP. MB PP,
PP. 115 PP. 116 PP.
PP. 121 PP. 122 PP.
PP, 127 PP. 128 PP.
PP. 133 PP. 134 PP.
PP. 139 PP. 140 PP.
PP. 145 PP. 146 PP.
NAM MUM: UT FORMULA
PP 1: 154 C12.H1B
PP 2: 56 C3.H4.0
PP 3: 53 C3 H3.N
PP 4: 79 CS.HE
PP 5: 184 CI2.H12.N2
PP 6. 152 C.CL4
PP 7: 112 CS.H5.CL
PP 8: 180 C6.H3.CL3
PP 9: 282 C6.CL6
PP IB: 58 CZ.H4.CL2
PP 11- 132 C2 H3.CL3
PP 12: 234 C2.CL6
PP 13- 98 C2.H4.CL2
PP 14- 132 C2.H3 CL3
PP 15: 166 C2.H2.CL4
PP 16: 64 C2.H5.CL
PP 17: 114 C2.H4.0 CL2
PP IB: 142 C4.H9.0.CL2
PP 19- IBS C4.H7 O.CL
PP 20 162 C1D.H7.CL
PP 21: 196 C6.H3.0.CL3
PP 22: 142 C7.H7.0.CL
PP 23: 118 C.H.CL3
PP 24: 128 C6.H5 O.CL
PP 25: 146 C6.H4.CL2
PP 26: 146 C6.H4.CL2
PP 27: 146 C6 H4.CL2
PP 2B: 252 C12.H10.N2.CL2
PP 29: 96 C2.H2.CL2
PP 3B. 96 C2.H2.CL2
PP 31: 1E2 C6.H4.0.CL2
PP 32: 112 C3 H6.CL2
PP 33: MB C3.H4.CL2
PP 34: 122 C8.HI0.0
PP 35: 182 C7.H6.04.N2
PP 36: 182 C7.H6.04.N2
PP 37: 182 C12.H1B.N2
PP 38: 106 C8.H1S
PP 39: 202 C16.H10
PP 4B. 204 C12.H9.0.CL
PP 41: 248 C12.H9.0.BR
PP 42: 178 C6 H12.0 CL2
PP 43: 172 C5.H10.02.CL2
PP 44. 84 C.H2 CL2
PP 45. SB C.H3.CL
PP 46- 94 C.H3.8R
PP 47. 258 C H.BR3
PP 48: 162 C.H.CL2.BR
PP 49: 136 C.CL3.F
PP 5S .20 C CL2.F2
PP 51: 206 C H.CL.BR2
PP 52: 250 C4.CL6
PP 53. 270 C5.CL6
PP 54- 138 C9.H14.0
PP 55- 120 CIO. HO
PP 56: 123 C6.H5.02.M
PP 57' 139 C6.H5.03.N
PP 58: 139 C6.H5.03.H
PP 59: 184 C6.Hd.05 N2
PP 60' 198 C7.H6.05.N2
PP 61: 74 C2.H5.0 N2
PP 62. 169 C12.H11 N
PP 63. 130 CG.HI4.0.H2
PP 64: 266 C6.H 0 CL5
PP 65: 94 C6.HE 0
PP 66. 390 C24.H38.04
PP 67: 312 C1B.H20.04
PP GS: 278 CIS H22 04
£ =P
3
3
15
21
_'7
33
33
o
M
^ji*
Si
S3
73
01
37
•'j
j)
1 1 j
. 1
1 7
ff
::.!
~~5
.;;
. JI-
LL
PP. 4 PP. b PP, 6
PP. 10 PP. 11 PP. 12
PP. 16 PP. 17 PP. 18
PP. 22 PP. 23 PP, 24
PP. 28 PP. 29 PP. 30
PP. 34 PP. 35 PP, 36
PP. 40 PP. 41 PP. 42
PP. 46 PP. 47 PP. 48
PP. 52 PP. 53 PP. 54
PP. 58 PP. 59 PP. 68
PP. 64 PP. 65 PP, 66
PP, 70 PP. 71 PP. 72
PP. 76 PP. 77 PP. 78
PP. 82 PP. 83 PP. 84
PP. 88 PP. 89 PP. 90
PP. 94 PP. 95 PP. 96
PP. 100 PP. 101 PP, 102
PP. 1B6 PP, 107 PP. 108
PP. 112 PP. 113 PP, 114
PP, 118 PP. 119 PP, 120
PP, 124 P=, 125 PP, 126
PP. 130 PP. 131 PP. 132
PP. 136 PP. 137 PP. 133
PP. 142 PP. 143 PP. 144
NAME
81 ACENAPHTHENE
02 ACROLEIN
03 ACRYLONITRILE
B4 BENZENE
B5 BENZIDINE
BE CARBONTETRflCHLORIDE
07 CHLOROBENZEhE
08 1,2,4-TRICHLOROBENZENE
09 HEXACHLOSOBENZENE
10 ,2-DlCHLOROETHANE
II . l.l-TRICHLOROETHANE
12 HEXACHLOROETHANE
13 , I-DICHLOROETHANE
14 . 1 . 2-TR ICHLOROETHANE
15 .1.2. 2-TETRACHLOROETHflNE
16 CHLQROETHANE
17 BIS(CHLOROMETHYL) ETHER
18 BISC2-CHLOROETHYDETHER
19 2-CHLOROETHYL VINYL ETHER
29 2-CHLORONflPHTmLENE
21 2.4.6-TR1CHLOROPHENOL
22 4-CHLORO-3-METHYLPHENOL
23 CHLOROFORM
24 2-CHLOROPHENOL
25 ,2-DICHLOROBENZENE
26 ,3-DlCHLOROBENZENE
27 ,4-DlCHLOROBENZENE
28 ,3'-DICHLOROBENZIDINE
29 . 1-DICHLOROETHENE
38 ,2-TRANS-DICHLOROETHYLENE
31 ,4-DICHLOROPHENOL
32 ,2-DICHLOROPROPANE
33 ,3-CIS-DICHLOROPROPENE
34 2.4-DIMETHYLPHENOL
33 2.4-DINITROTOLUENE
36 2,6-DINITROTOLUEHE
37 1.2-DIPHENVLHVDRAZINE CMEflS. AS flZOB
38 ETHYLBENZENE
39 FLUORANTHENE
48 4-CMLOPOPHENYL PHENYL ETHER
.41 4-BROMOPHENYL PHENYL ETHER
42 BIS(2-CHLOROISOPROPYL)ETHER
43 BIS<2-CHLOROETHOXY>METHANE
44 METHYLENECHLOR1DE
45 METHYL CHLORIDE
46 METHYL BROMIDE
47 BROHOFORM
48 BROMODICHLOROMETHflNE
49 TRICHLDROFLUOROMETHANE
3d JI'rlLC^OBiFLuOSOi'ETHfiNE
51 D1BROMDCHLGROMETHANE
52 HEXRCHLOROBUTADIENE
53 HEXACHLOROCYCLOPENTAD1ENE
54 ISOPHORONE
55 NAPHTHALENE
56 NITROBENZENE
57 2-NITROPHENOL
58 4-NITROPHENOL
59 2,4-DIHITROPHENOL
60 4.6-DIN1TRO-0-CRESOL
61 N-NITPOSODIrtETHYLAMINE
62 N-NITROSODIPHENYLflnlNE CMEAS. flS DIP
63 N-NITROSODIPROPYLflMINE
64 PENTfiCHLCRGPhENOL
65A PHENOL
66 B1S(2-ETHYLHEXYL)PHTHALATE
67 BUTYL BENZYL PHTOALATE
68 DI-H-BUTYLPHTHBLftTE
-------
Priority Pollutant Library List (Page 2)
A-7
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp-'
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
po
pp
pp
pp
pp
pp
pp
pp
69:
7Q:
71:
72:
73:
74:
75.
76:
77:
78:
79:
BO:
81:
82:
83:
B4:
85:
66:
87:
88:
89:
90:
91:
92:
S3:
94:
95:
96-
97:
98:
99:
100:
101:
102:
103:
104:
105:
106:
107:
108:
109:
110:
111:
112:
113:
114:
115:
116:
117:
11B:
119:
120:
121:
122:
123:
124:
125:
126:
127:
123:
129:
130:
131
132:
133:
134:
135:
136:
137:
138:
399
222
194
228
252
252
252
228
152
178
276
166
178
278
276
202
164
92
130
62
362
378
406
352
316
318
4B4
404
0
378
392
370
0
288
0
288
0
256
324
183
188
290
392
256
328
110
0
0
0
0
0
0
188
126
128
188
0
8
0
e
0
183
15C
164
0
8
0
0
0
8
C24.H38.04
C12.H14.04
C10.H19.04
C18.H12
CZ0.H12
C20.H12
C2B.H12
C18.H12
C12.H8
C14.H10
C22.H12
C-.3.H1B
C14.H10
C22.H14
C22.H12
cis.Hia
C2.CL4
C7.H8
C2.H.CL3
C2.H3.CL
C12.H8.CL6
C12.H8.0.CL6
C18.H6.CL8
C14.H9.CL5
C14.H8.CL4
C14.H1S.CL4
C9.HS.03.S.CLS
C9.H6.D3.S.CLS
C12.H8.0.CL6
C12.HS.02.CL6
C10.H5.CL7
C6.H6.CL6
Cf.H6.CL6
C12.H7.CL3
C12.H5.CL5
C12.H9.CL
CI2.H7.CL
C12.H6.CL4
C12.H3.CL7
C12.H7.CL3
CI2.H4.02.CL4
C3.H4.CL2
C14.D10
C4.H8.CL2
C.H2.CL.BR
C14.D10
C14.D1Q
C5 CL2.DS
C12.D18
£9 DI-N-OCTYLPHTHflLfiTE
70 DIETHYLPHTHflLflTE
71 DIMETHYLPHTHflLflTE
72 BENZO(A)ANTHRACENE
73 BENZONAXPYRENE
74 3,4-BENZOFLUORflNTHENE
75 BENZOXKXFLUORANTHENE
76 CHRYSENE
77 ACENflPHTHYLENE
78 flNTHRflCENE
79 BENZOxGHIxPERYLENE
83 FLUORENt
Bl PHENANTHRENE
82 DIBENZOXAHsflNTHRACENE
83 INDENOxl.2,3-CDs?YRENE
B4 PYRENE
85 TETRflCHLOROETHENE
66 TOLUENE
87 TRICHLOROETHENE
88 VINYLCHLORIDE
89 ftLDRIN
50 DIELDRIN
91 CHLORDANE
92 4.4'-DDT
93 4,4'-DDE
94 4,4'-ODD
95 A-ENDOSULFAN-ALPHA
96 B-ENDOSULFAN-BETA
DUMMY ENTRY
98 ENDRIN
99 ENDRIN PLDEHYDE
108 HEPTACHLOR
DUMMY ENTRY
182 ft-BHC-filPHP
DUMMY ENTRY
104 G-BHC-GAMMA
DUMMY ENTRY
106 PCS-1242
107 PCS-1254
108 PCS-1221
109 PCS-1232
110 PCS-1248
111 PCS-1260
112 PCS-IB 16
129 2.3.7,8.-TETRACHLORODIBENZO-P-DIOXIN
33fl 1.3-TRflNS-DICHLOROPROPENE
DUMMY ENTRY
DUMMY ENTRY
DUMMY ENTRY
DUMMY ENTRY
DUMMY ENTRY
DUMMY ENTRY
D10-ANTHRACENE (INTERNAL STANDARD) I
1SV 1,4-DICHLOROBUTANE (122)
ISV BROMOCHLOROMETHANE (123)
ISA D10-flNTHRACENE (124)
AIS HEXAFLUOROBENZENE (125)
DUMMY ENTRY
DUMMY ENTRY
DUMMY ENTRY
DUMMY ENTRY
D10-PHENANTHRENE (INTERNAL STANDARD)
D4-!,4-DinjLOR03ENZENE UNTEPNAL STfl
D10-BIPHENYL (INTERNAL STfiNDflRD) 132
DUMMY ENTRY
DUMMY ENTRY
DUMMY ENTRY
DUMMY ENTRY
DUMMY ENTRY
DUMMY ENTRY
-------
Priority Pollutant Library List (Page 3)
A-8
pp
pp
pp
pp
pp
pp
pp
pp
pp
139:
143:
141:
142:
143:
144:
145:
146:
147:
a
0
41 C2.H3.N
58 C3.H6.0
86 C6.H14
128 C.H2.CL.BR
246 C6.BR.F5
126 C4.H3.CL2
136 C.CL3.F
DUMMY ENTRY
DUMMY ENTRY
SPV RCETONITRILE (141)
SPfl ACETONE (142)
SPfl HEXflNE (143)
SPfl BROMOCHLOROMETHflNE (144)
SPfl CROtlOPENTflFLUOROaENZEHE (145)
SPA 1.4-DICHLORGBUTflNE (146)
SPfl FLUOROTRICHLOROMETHflME (147)
-------
APPENDIX B
Operations of Procedure EVAL0
Procedure EVAL0
Typical Output of EVAL0
-------
Operation of Procedure EVAL0 B-l
> EVAL0 LIBRARY LIST, YES or NO (NB Library Search), YES or NO (Print
Target Compound Spectra) is the command that executes the procedure.
EVAL0 is the master evaluation procedure that processes data files
that are stored in name list EVAL.
> EDNL 0: EVAL (CR)1_/
EDNL: N; FILENAME
EDNL: W;E
or
> SETN 0: EVAL
> FILE
FILE: D 0: FILENAME
FILE: >
(Append file displayed to name list EVAL stored on Unit # 0.)
This procedure processes a file by locating an internal standard (IS) wi.thin
a fixed retention time window and by locating preselected or target compounds
within fixed relative retention time windows. One internal standard is used
for quantification of the target compounds. Relative retention times (RRT)
for the target compounds are calculated relative to the internal standard
used for quantitation. The internal standard(s) and target compounds are
stored in a user library. The user library stores the compound name, its
library entry number, molecular weight, formula, retention time, relative
retention time, internal standard used for quantitation, compound ion used
for quantitation, and response factor.
EVAL0 is driven by a library list. A library list is a subset of the master
user library containing the library entry numbers of compounds to be searched
for by EVAL0. The target compounds in the library list are located in the
data file and identified using relative retention time data and a reverse-
search library procedure. In reverse-search the mass spectrum of a compound
of interest is selected from a user created library and compared to mass spec-
tra in the GC/MS run within a set relative retention time window. If the com-
pound is located in the GC/MS run, the area of a preselected ion is measured
and stored in a quantitation list. The procedure prints a copy of the re-
constructed ion chromatogram (RIC), the mass spectrum of each target compound
detected, the mass chromatogram of each target compound detected, and the
quantitation and identification report for each file processed.
Compounds other than target compounds (unknowns) present in the sample can
be compared to the entries in the National Bureau of Standards (NBS) library
of mass spectra. If the analyst elects to identify unknown compounds in the
sample, the procedure prints a comparison of unknown spectra to library spectra
and a qualitative report listing the procedure's best identification of the
compounds.
!_/ (CR) - Carriage return. Each command to the system must be terminated
with a carriage return.
-------
B-2
> EVAL0 LIBRARY LIST, NO, NO gives the analyst the option of not printing
target compound spectra at the time of initial processing. In this mode the
procedure prints an RIC, the mass chromatogram of each preselected compound,
and the quantitation and identification report for each file processed. The
spectra can then be printed in batch overnight using procedure ESPEC. The
above command also gives the analyst the option of not performing the NBS library
search to identify unknown compounds. The qualitative report listing the best
identification of unknown compounds can be generated by batch processing over-
night using procedure ESPEC.
Create User Library
Label chromatogram with instrument name and type, GC/MS conditions, and in-
jection volume.
Locate and identify all of the compounds using CHRO, SPEC, LIBR. Record the
scan number of the internal standard used for quantification.
> CHRO PPIAIAJ239, C0428A
(> CHRO data file, calibration file)
Mrei PPIS1SJ233 »
°«-" C34-M "
: . 0. ,., BSE, «». 3
SOWS 73 TO S:2
xe,
—1
109
5:69
500
25:08
eoe sew
38.80 IK
-------
B-3
CHRO: S'147
(Get enhanced spectrum of scan #147)
04.:S1\> 3 '.5 !"_• T< :i
iiwMcai 'ills :i ui>"
CBH
CH.I
B«E K/E 'I!
PIC 35=336
.??..?...!.?? ill
? T
IT? .
..III,..? »,.«». li..yll.i
M 109
SPEC: Y
(Do forward library search on scan #147; search will list 3 compound matches
according to best PURITY values.)
LIBRARY SEARCH DATA PP1A1AJ239 » 147
04/28/BO 9 55 00 * 7 21 CrtUI C042SA # 1
SAMPLE PP1A1A WITH IS3A1A 40NG/UL 2UL
ENHANCED (S 150 2N OT>
BASE tt/E 12B
RIC 345087
25409 SPECTRA IN LIORARYNB SEARCHED FOR MAXIMUM PURITY
1B2 MATCHED AT LEAST 4 OF THE 16 LARGEST PEAKS IN THE UNKNOWN
RANK IN NAME
1 723 PHENOL,2-CHLORO-
2 1169 PHENOL, 3-CHLORO-
3 1O79 PHENOL. 4-CHLORO-
4 3357 DENZENE.1-CHLOPO-2-ETHDXY-
3 4277 ACETICACID, 4-CHLOROPHENYLESTER
RANK FORMULA
1 C6 H3 0 CL
2 C6 H5 0 CL
3 C6 H5 0 CL
4_JCa H9 0 CL
• 5 CB H7 02 CL
M WT B PK
128 120
120 12B
128
156
170
PURITY
87 B
852
12B B31
123 645
128 567
FIT RF1T
955 914
933 879
911 86O
729 871
682 775
-------
B-4
When all of the compounds have been identified, calculate the RRT of each
compound.
CHRO: X344; F2
(CHRO: Xscan number of IS; flag set to calculate RRT)
£C~SS 73 TO S12
.E! p?:si« UITH ;s«:a . .
E: C 79. S12 Li-El.: II 3. 4.0 «MN: A 0. 1.0 BSSE: U M. 3
3M
15:88
SM KO SCAN
25:00 33:00 Tin£
List all compounds in order of increasing priority pollutant number.
pp#
21
22
24
Compound
2,4,6-Trichlor-
ophenol
4-Chloro-3-
methyl phenol
2-Chlorophenol
Scan
267
294
147
RT
13:
14:
7:
21
42
21
Quantitation
RRT Mass
0.
0.
0.
778
857
429
196
142
128
Standard Reference
Amt Peak
100
100
100
ng/uL
ng/uL
ng/uL
Create master user library containing the mass spectra of Priority Pollutants.
At this point enter a temporary name for the library. Compounds will be en-
tered into the library in order of elution. The entries will be rearranged
in order of increasing priority pollutant number and the library given a
permanent name after all the spectra have been entered.
-------
B-5
> CHRO PPIAIAJ239, C0428A
CHRO: S1 147
SPEC: Y
LIBR: ED
(Call library editor)
EDLB: HI
(Set output library)
(Insert the current spectrum into the output library assigning it the first
number not already assigned. A list of questions are presented.)
New Name: 24 2-Chlorophenol
(priority pollutant number compound name)
New Formula:
Molecular Weight:
Relative Ret. Time: 0.429
Quantisation Mass: 128
Standard Amount: 100
Units: ng/ul
Retention time and base peak intensity are input by the system. Reference peak
and response factor are defaulted at this time.
EDLB: E
LIBR: E
CHRO: S1 161
(Examine next spectra; begin the process to enter this compound in the library.)
After all of the compounds have been entered into the library, check each entry.
EDLB: $ZZ; #ZZ
(Input Library, Output Library)
EDLB: Gl
(Get the first entry in the Input Library.) Check each entry in the library
for correctness of information.
If all the information in an entry is not correct, correct that entry and
reinsert that entry into the library.
EDLB: I' 1
"Do you really want to overwrite entry 1 in Library ZZ?"
(Type Y is yes)
Y
The list of parameters will be presented for correction. The system will
type:
"Overwriting entry #1 in Library ZZ, everything OK?"
(Type N if not)
EDLB: G2, G3, G4, ei.c.
(Inspect entries 2,3,4, etc. one at a time in the same manner as entry 1.)
-------
B-6
ONCE AN ENTRY IS MADE IN A LIBRARY, IT CANNOT BE DELETED. IT CAN ONLY BE
OVERWRITTEN.
After all of the standard reference compounds have been chromatographed and
entered in the temporary user library II, rearrange the master user library
in order of increasing priority pollutant number. Reserve entries 115 through
140 for internal standard entries. The spaces can be reserved by loading
dummy entries having a single mass at 100 with an intensity of 1000 into
those positions.
> EDLL PP
(Create new library list PP)
EDLL: $ZZ, 23
(Append library ZZ entry #23 to library list PP; this entry will become entry
#1 in the permanent library.)
EDLL: $ZZ, 30
(This entry will become entry #2 in the permanent library.)
Append all library entry numbers to the library list.
EDLL: D
(Display entries numbers in library list.)
EDLL: W
(Write current list to output file.)
EDLL: #PP
(Create master library named PP using current library list.)
EDLL: -
(Delete all entries in list.)
EDLL: $PP, 1, 140
(Append entries 1 through 140 to library list from Library PP.)
EDLL: D
(Examine entry numbers.)
If the numbers are correct:
EDLL: B
(Print list of entry number, molecular weight, formula, first 40 characters
of name.)
EDLL: W, E
(Write list to output file; exit.)
Create Library Lists
Create a library list for each standard reference mixture. The internal
standard used for quantitation must be the first entry. Other internal
standards may precede or follow the remaining standard reference compounds
on the list. The standard reference compounds must be in order of increasing
priority pollutant number.
-------
B-7
> EDLL PPPH
(Create library list PPPH for priority pollutant acid fraction standard
mixture.)
EDLL: $PP, 133
(Append entry #133 from Library PP to list.)
EDLL: $PP, 135
(Append entry #135 from Library PP to list.)
Append other compound names from standard mixture to the list.
Inspect the library entries referenced in the library list:
>EDLB PP
EDLB: G133
(Call entry #133 in Library PP.)
LIDRARY EDITOR DATA LIBRARYPP 133 BASE M/E IBB
C14 D1O M UT IBS
NAME ISA D10-PHENANTHRENE (133)
RET T 17 09 DP 1 29888 UP! — U P 2
R R T 1 0000 MASS 138 0000 AMNT 40 OOOO NG/UL
REF PK PP 133 R FAC 1 OOOO INPUT LIBRARYPP OUTPUT LIBRARYPP
MASS INTENSITY MASS INTENSITY MASS INTENSITY MASS INTENSITY
52 32 94 164 136 19 103 36
64 24 100 24 146 29 184 160
66 60 102 21 156 107 186 137
76 37 106 17 158 145 IBB 10OO
78 62 108 15 160 loO 109 129
SO 167 118 13 161 30
90 39 130 17 ISO 24
92 99 132 39 13= 34
Check retention time, relative retention time, quantitation mass, and stan-
dard amount. A value for the reference peak should be entered at this time.
REF PEAK (NAME, NUM): PP, 133
(Entry #133 in Library PP is the internal standard used in quantitating this
standard reference mixture.)
Execute EVAL0Q
The command needed to execute EVAL0Q is > EVAL0Q FILENAME, LIBRARY LIST
EVAL0Q.PR is a prescreening procedure for EVAL0.PR. The procedure produces
a QUAN list and a quantitation report for the standard mixture.
Inspect the QUAN list.
-------
B-8
INPUT FILE PP1A1AJ239 OL, OUTPUT FILE PP1A1AJ239 OL
REFERENCE RETENTION TIME (MIN SEC) 6 42
NO LOU MASS HIGH SCAN TIME METH
1
^
3
4
5
6
7
8
137
135
195
141
127
161
121
133
56
54
56
54
54
55
54
54
I3S
136
196
142
125
162
122
139
56
54
56
54
54
55
54
34
343
134
267
294
147
225
213
161
17
6
13
14
7
11
10
8
09
42
21
42
21
15
S4
03
A
A
A
A
A
A
A
A
DD
3D
BO
UD
DD
DD
DD
BD
9 265 50 266 50 392 19 36 A DO
10
93 33 94 53
191
9 33 A DD
11 -138 54 139 54 554 27 42 A DD
12 197 56 198 56 356 17 43 A VD
AREA
336eO6
436994
66Z73
21 1 1O4
374173
220935
271617
113736
21734
449189
31707
15153
HEIGHT
71003
146638
1902O
37336
100962
63703
8=291
37363
4040
121666
2030
2B15
NAME
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
PP
MUM
133
135
21
22
24
31
34
37
64
63
58
60
Check the list to be sure that all of the standard compounds are present.
Delete duplicates and extraneous peaks. If a compound is not listed as found,
determine the reason. If a standard compound has not been detected, delete
that compound entry from the QUAN list. If the standard compound can be identified
and quantitated manually, append the compound name and quantitation results to the
QUAN list using the procedure MQSA.PR.
> MQSA FILENAMEtfSCAN, LIBRARY NAME, ^LIBRARY ENTRY is the command needed.
After the QUAN list has been edited, update response factors and relative
retention times, and retention times.
> QUAN PPIAIAJ239
QUAN: R(l, 12)
(Update response factors for entries 1-12)
QUAN: S(l, 12)
(Update relative retention times for entries 1-12)
QUAN: T(l, 12)
(Update retention time for entries 1-12)
Execute EVAL0
> EVAL0 LIBRARY LIST, YES or NO (NBS search), YES or NO (Print Spectra) is
the command that executes the procedure.
EVAL0.PR is the master evaluation procedure. This procedure prints a copy
of ths reconstructed ion chromatogram, the mass spectrum of each target
compound listed in the standard reference mixture library list, and a quant-
itation and identification report for each file processed.
-------
B-9
Load the standard data filename into name list EVAL. The name list stores
data files to be processed. Execute procedure EVAL0.
Inspect the QUAN list generated. Determine if all the standard compounds are
present. If a compound is not listed as found, locate the peak manually and
add the compound name and quantitation results to the QUAN list using the
procedure MQSA.PR. Delete extraneous and duplicate entries from the QUAN
list.
After the QUAN list has been edited, use the data system to update response
factors, relative retention times, and retention times.
WARNING: DO NOT UPDATE "NOT FOUND" OR 0 ENTRIES.
-------
B-10
> QUAN PPIAIAJ239
QUAN: I; F2; H
OUANTITATION REPORT
FILE PP1AIAJ239
DATA PP1A1AJ239 TI
04/28/80 9 55 00
SAMPLE PP1A1A WITH 1S3A1A 40NG/UL 2UL
CONDS 70-190 8C/MIN
FORMULA INSTRUMENT 3200E1
SUBMITTED BY JFC ANALYST JFC
AMOUNT=AREA * REF AMNT/lREF AREA* RESP FACT)
WE IGHT
ACCT NO
0 000
J239
NO
1
2
3
4
5
6
7
8
9
10
11
12
NO
1
2
3
4
5
6
7
8
9
1O
11
12
NO
1
2
3
4
9
6
7
8
9
10
11
12
NAME
ISA D10-PHENANTHRENE (133)
ISA D3-MAPHTHALENE (133)
21 2, 4 r 6-TR 1 CHLOROPHENQL
22 4-CHLORO-3-METHYLPHENOL
24 2-CHLOROPHENOL
31 2/4-DICHLOROPHENOL
34 3. 4-D1METHYLPHENOL
57 2-NITROPHENOL
64 PENTACHLOROPHENOL
63A PHENOL
58 4-NITROPHENDL
.40 4.6-DIN1TRO-0-CRESOL
M/E SCAN
IBS
136
196
142
12B
162
122
139
266
94
139
198
RET(L)
17 O9
6 42
13 21
14 42
7 21
11 IS
10 54
8 O3
19 36
9 33
27 42
17 48
343
134
267
294
147
225
218
161
392
191
554
356
TIME REF RRT
17 O7
6 42
13 21
14 42
7 21
11 15
10 54
6 03
19 36
9 33
27 42
17 48
RATIO RRT(L)
00
00
00
OO
OO
00
00
OO
OO
OO
1 00
1 00
1 OOO
0 391
O 778
O 857
O 429
0 656
0 636
0 469
1 143
0 557
1 613
1 033
1 OOO
0 391
0 77S
0 857
0 429
O 656
0 636
0 469
1 143
0 557
1 615
1 038
RATIO
OO
00
00
OO
00
00
00
00
OO
00
00
00
METH
A BB
A BB
A DB
A DD
A OB
A DB
A BB
rt BB
A BB
A OB
A DB
A VB
AMNT
4O OO
40 00
1OO 00
1OO OO
1OO OO
100 00
100 00
100 00
2OO OO
100 00
400 00
1OO OO
AREA
3366O6
496994
66258
211134
374173
S20935
271ol7
115756
21734
449189
217O7
15153
AMNT ( L )
4O 00
40 00
100 00
1OO 00
1OO 00
100 00
100 00
100 00
2OO OO
100 00
400 00
1OO OO
AMOUNT
R
1
1
0
O
O
0
0
0
O
0
0
O
4O
4O
100
100
100
100
100
100
200
100
400
100
FAC
OOO
447
079
231
445
263
323
138
013
534
006
018
OOO
000
000
OOO
OOO
OOO
000
COO
000
OOO
OOO
000
NG/UL
NC/UL
NG/UL
NG/UL
NG/UL
NG/UL
NG/UL
NG/UL
NG/UL
NG/UL
NC/UL
NG/UL
R FAC(L)
1
1
O
O
0
0
0
0
0
0
0
O
OOO
447
079
251
440
263
323
138
013
534
006
O18
•/.TOT
2 70
3 7O
6 76
6 76
6 76
6 76
6 76
6 7o
13 51
6 76
27 03
6 76
RATIO
00
00
OO
00
OO
. OO
00
00
OO
00
00
OO
After the data system has been standardized using the
standard reference mix, samples and quality control samples
can be evaluated. Load the data files to be processed into
name list EVAL. Execute procedure EVAL0.
-------
Procedure EVAL0 (Page 1)
B-ll
TRACE OF PROCEDURE EVALO'
* ERASE
* ,CPROCEDURE EVAL0
* .CURITTEN 9/4/79 BY 0 J LOGSDON II. LAST REVISION 04/17/80 BAH
* ,CUS EPA/NATIONAL ENFORCEMENT INVESTIGATIONS CENTER 303-334-4661
*
#
»
*
*
«
; TO PROCESS DATA ON DISC DRIVE UNIT 0, USE THIS PROCEDURE
5EVAL0 LIBRARYLIST. YES OR NO (NB SEARCH) YES OR NO (PRINT SPECTRA)
WHERE THE LIBRARYLIST CONTAINS AT A MINIMUM AN INTERNAL STANDARD.
OTHER PEAKS SUCH AS PRIORITY POLLUTANTS MAY BE INCLUDED FOR
QUANTITATION AND IDENTIFICATION NB SEARCH OF ANY LABELED BUT3
UNIDENTIFIED PEAKS DURING THE QUANTITATION MAY BE SELECTED D
ALSO, PRINTOUT OF THE IDENTIFIED SPECTRA FROM THE QUANT ITATION3
RUN MAY BE SUPRESSED WITH A 'NO' RESPONSE ('YES' REQUIRED D
OTHERWISE) . 3
» ,SETQ TEMP
* iEDNL EVTEMP <-, *3. *2, *1. W. E>
« .EDSL TEMP<-. W. E)
* ,EDSL YES (-. 1. W. E).
* EDSL NO (-.W.E)
* ,SET11 #6
* ; SET 12, #d
* , EVALO'A
* iFEED, BEEP.BEEP.BEEP
» iERASE,CPROCEDURE EVALO IS DONE3
ERASE
SETO TEMP
EDNL EVTEMP (-. «3. *2. *1. W,E)
EDSL TEMP (-; W, E)
EDSL YES <-; 1, W.E)
EDSL NO (-;W,E)
SET 11
SET12
EVALPA
* ; C PART OF EVALd \MAIN PROCESSING LODPN 3
* ,SETN EVAL.SET5 '11,OETN,SET11 '5
* :EDLL ,?!<-, W, E)
» ; EVALPB
» .LOOP
#
SETN EVAL
SETS '11
GETN
SETU !5
EDLL *1 <-, W;E)
EVALQB
# , C PART OF EVALp \SETUP AND PROCESSINGN 3
* ;PARA(I,H, E)
« ,CHROCH1.200d.E)
* .SETS *1.EDSL(-.W, E)
,FILE(K PRIN 99/N.E),EDOL SI (-, W, E)
,MAP(I, F1.-U1000, V200POP, 35, 300, N>2, 3. 5, HI, 2000. 500, E)
,SET3 SI,SETN EVTEMP,GETN «3,SETL *1«O,GETN fll.SETS *1, SET1 *3
, EVALO'C
,EVALOD
.EDLL (B'l.E)
,PRIN(@P1).FILE(C PRIN 99, M /N,E),FEED
,OUAN *1 < I, F2, H, E)
, EVALMO
.SET3 -Sl.SETN EVTEMP, GETN «2. SETS «1,SET1 1-3
« .EVAL0E
-------
Procedure EVAL0 (Page 2) B-12
* .EDSL $!(-, '12,A,E>
* ,EDSL TEMP. 'SI (A, E)
* .EDSL TEMPI-, W. E)
* .BEEP
«
PARA p. N>2, 3. 5.HI,2000,500.E>
SET3 *1
SETN EVTEMP
GETN *3
SETL SI
GETN ttl
SETS *1
SET1 *3
EVALOC
, C PART OF EVALO XLOCATE INTERNAL STD\ D
.SET14 «p
, GETL
. 5EAR/V( I, *, S<, V400Ptip, N2, irf, 500, D-23. 25. E)
, EVALOF
, SET10 '14.SETL #0
SET 14
GETL
SEAR (I, t. b, VAOOOde, N2, irf. 50Q.D-25, 25, E)/V
EVALOF
* . t PART OF EVAL0 \ ?'' INT STD FOUND **^ \ ]
* ,IF EVALOF ttl.'14
* ,PRIN
-------
Procedure EVAL0 (Page 3) B-13
* , IF EVALOH '16,EVALOH »80d
* , SET1 '14
* ,EDSL TEMPI-, '14,A, E)
* , EDLL *1 (-, *, A. E>
* iEDQL( -i W, E)
« , CHRO< I, R, f., #, Nl. 2, A35, 3, 6-4, 4. D-lp". 10> E)
* ,EVALOI.RETU EVALOG
*
IF EVALOH'16.EVALOHttSOO
SET1 '14
EDSL TEMP <-,'14.A,E)
EDLL *1 (-.tiA, E)
EDQL <-,W.E)
CHRO (I.R, C, #, Nl,2, A35, 3,6-4, 4, D-10, ip, E)
EVAUOI
* , C PART OF EVALO NSPECTRUM PRINTOUT\ J
* .IF EVALrfH '2Q,EVALOH
* .EDQL TEMP, •BKU^aO. lOO', A, E)
* ,EDSL *1(1. -'1,4,W, E)
* ,IF EVALOI '27,CVALOI
* , LIDR(', I.N-. C,DS, HS. E)
«
IF EVALOH' S3, EVALOYl
EDQL TEMP,*1 (U<'20, lOp'-A, E)
EDSL *1 (I,-'1,4,W,EJ
IF EVALOI'27, EVALOI
LIBR
RETU EVALOG
EDQL *1 (-, N, », A, E)
LOOP
EDLL (B'l.E)
PRIN
-------
Procedure EVAL0 (Page 4) B-14
SETl $3
EVALOE
* , C PART OF EVALO \SELECT 'MB ' SEARCH^ 3
« , IF EVALOE '27,EVALOE
* ,SET4 NB, SETL TEMP.EDQL *1. EVAL(I. -2, 100P, W. E). SETS SI
* ,EVALOJ
« ,QUAN EVAL (I.H.E>
«
IF EVALOE'27. EVALOE
SET4 NB
- SETL TEMP
EDQL SI,EVAL (I.-2.1000.W.E)
SETS *1
EVALOO ,
* ,[ PART OF EVALO \'NB' SEARCH LODP\ D
* ,GETS
* ,LIBR(I. ',F. N-. X2, 3, H, HS, J<1.E)/V
* ,EDQL<-.W,E), GETL ttl
* ,CHRO(I. /. tt, R,N1.2. A>5. 3. G-4, A. D-lp, 10. E)
* ,EVALOK
* .LOOP
*
GETS
LIBR (I. '.F.N-. X2,3, H. HS, J<1,E>/V
EDQL (-.», E)
CETL »!
CHRD (I. /,*,R,N1,2, A>5, 3, G-4. 4.D-10, 10, E)
EVALOK
* , [PART OF EVA.LO N CA(N WE HANDLE EDQL HERE' \D
* . IF '28 EVALOK. EVALQ'K
* ,EDQL TEMP,EVAL
-------
Procedure EVAL0: Print Statement (Page 5)
B-15
PRINPl.ME = C2;D;T; IDENTIFICATION REPORT
;*1;C2;T;NO SCAN PURITY FIT
;C;E
FILE:
-------
Procedures EVAL0: Print Statement (Page 6) B"16
PRINP2. ME = C20iT; PRIORITY POLLUTANT EVALUATION
C;Tj MO INTERNAL STANDARD WAS FOUND IN SAMPLE *$1;
Ci Ti ; D
;FiE
-------
Procedure EVAL0: Print Statement (Page 7) B-17
PRINNM.ME = T;U.S. ENVIRONMENTAL PROTECTION AGENCY
;C;T;NATIONAL ENFORCEMENT INVESTIGATIONS CENTER
;C;T;DENVER FEDERAL CENTER BLDG 53 BOX 25227
;C;T;DENVER, CO 80225
;C2;E
-------
Typical Output of EVAL0 (Page 1) B-18
PARAMETERS DATA' PP1A1AJ239 TI (PP1A1AJ239 MI)
0'1/23/BO 9-55:00 + 3O 36 CALI C0428A SCANS 79 TO 612
SAMPLE: PP1A1A WITH IS3A1A 4ONG/UL 2UL
CONDS. : 70-19O BC/MIN
FORMULA: INSTRUMENT 3200EI WEIGHT 0 GOO
SUBMITTED BY JFC ANALYST JFC ACCT NO J239
ACC. VOL. . 800O THRESHOLD 2 INTEN/IDN 2
A/D 51: 0 O25 CENT S. I. . O ,?OO FRAG 5 J 1. 200
PEAK WIDTH: 1000 CENT SAMP/PK 56 FRAG SAMP/PK. 9
MIN. WIDTH- 2 MIN FKAG WIDTH < :•;): 30 I1IN AREA 75
612 SCANS <355 SECTORS) OF LINEAR UP CE.MTROID DATA
LOW MASS: 35 SCAN TIMES (SECS ) UP: 2.95 TOP' 0. OO
HIGH MASS. 300 DDWM: 0 00 BOTTOM' 0 05
THERE IS A SCAN LIST WITH O ENTRIES
THERE IS A QUANTITATION LIST WITH 13 ENTRIES
-------
1013.0-1
K'iC
RIC
04/28/80 3:55:80
SAMPLE: PP1A1A WITH IS3A1A 49HG/UL 2UL
RANGE: G 73, 612 LABEL: H 6, 4.0 QUAN: A
218
DATA; PP1A1AJ233 #1
CALI: C042SA #1
0, 1.8 BASE: U 28, 3
SCAN
1 TO 612
147
134
73
\
\
\,^
!
V
1.
it
\
>1
V,
91
vj
i ,!••! -i i
•-' •-.' r-'—> L j.
1
234
267
\
V,
I,
3
V.
44
332
I '1
i'A
H', 1 556
^ \ ' r\
'"^A'J Vvt,H, f5,1? 488 514 / *
-------
1 i 1 1
RIC DATA: PP1A1AJ239 #1 SCANS 1 TO 531
64/28/88 9:55:68 CALI: C6428A #1 MASS 35 TO 388 ^
SAMPLE: PP1A1A MI"H IS3A1A 48HG/UL 2UL "2-
134 , 1?1 1?1 289, , 2$7 2?4 344 332 *
\
\
\
\ |
\
* ""1
Lv
_J
1
i
I
,
1
» 1
\l
i
1
1 i
I
W-.j
"i r
i
j
1 i
i
1
V,
VJ
1
1
1
:
'|
V
1 Tl\
I JL .1
CD
JNTEH^
leeer
2, 3.. 515,
(~i~i
i —
IS
-o
O)
in
CJ
""^"^
i
i
1
1 I RIC
1. !
'> I
1
I I
'^ '' lu' w/'i^i/'^ /jyjAi ir\ J if-
'A,-\ A_
"" ™~*~ ~* ™ — "* * *""• * ~" " CO
A A, h. A AAu A. _ /v. K
I i i i j i i i i
i 1 1 i 1 1 ! i 1 1 1
1 i 1
ii j i i i i j i i i i i
58 188 158 260 258 388 358 488 458 588 SCAI
•-•
:38 5:08 7:38 18:68 12:38 15:88 17:38 28:88 22:38 25:88 TIM!
-------
RIC
84/28/38 9:55:09
SAMPLE: PPiAift'wiTH 153ft1ft 48NG/UL 2UL
A
v
>V,
553
27:39
609
30:60
DATA: PP1A1AJ239 #1
CALI: C9428A #1
SCANS 501 TO 612
MASS 35 TO 308
n
OJ
IHTEH •£
288880,£
168Q.O
2--: Clf.j'+l
I O.' -J11
CD
i
SCAi
Tim
-------
Typical Output of EVAL0 (Page 5)
NAM NUM: WT FORMULA
B-22
NAME:'
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
pp
133:
135-
21-
22
24:
31
34.
57:
58
59:
60.
64:
65-
134:
5/27/80
NO
*1
*1
21
22
24
31
34
57
58
59
60
64
65
*1
SCAN
344
134
267
294
147
225
218
161
555
35O
356
392
191
225
18B
136
1«?6
14?
128
162
122
139
139
184
198
264
94
162
17- 30
C14
CB.
C6
C7.
C6
C6.
CB.
C6
C6
C6.
C7.
C6
C6.
C7
: 04
PURITY
732
742
547
610
737
622
764
574
341
115
173
354
781
164
D10
D8
H3 0.
H7 D
H5. 0.
H4. D
H10. O
H5 03
H5 03
H4 05
H6 05
CL3
CL
CL
CL2
. N
. M
. N2
. N2
H 0. CL5
H6. O
H5 O
F3
IDENTIFICATION
FIT
768
987
984
•913
972
970
977
961
975
720
795
948
931
533
ISA
ISA
21
22
24
31
34
57
5E
59
60
64
65A
SUA
REPORT
D1O-PMENANTHRENE <133)
D8-NAPHTHALENE (135)
2,4,&-TRICHLOROPHENOL
4-CHLORD-3-METHYLPHENOL
2-CHLORDPHENOL
2,4-DICHLPROPHENOL
2;4-DIMETHYLPHENOL
2-NnROPHENOL
4-NI1FJOPHENOL
2,4-DINITROPHENOL
4,6-DINITRC-O-CRESOL
PENT ACKLORDPHENOL
PHENPL
A,A,A-TRIFLUORO-M-CRESOL (134)
FILE- D. PP1A1AJ239. TI
-------
Typical Output of EVAL0 (Page 6)
QUANTITAT ION REPORT FILE' PP1A1AJ239
DATA- PP1A1AJ239 TI
04/23/80 9 55:00
SAMPLE. PP1A1A WITH IS3A1A 40NG/UL 2UL
COMDS. . 7O-190 SC/MIIM
FORMULA. INSTRUMENT 32QOEJ
SUBMITTED BY JFC ANALYST JFC
AMOUiMT=AREA * REF AMNT/
-------
56.6
122
69.6
123
188.8
135
26.3
133
49.2
142
8.7
154
45.4
162
62.2
133
' 13.3
13.7
193
374.3
RIC
RIC + MASS CHROMATQGRAMS DATA: PP1A1AJ239 #344
84/28/88 9:55:88 CALI: C8428A #1
SAMPLE: PP1A1A NITH IS3A1A 40NG/UL 2UL
RANGE: G 73, 612 LABEL: N 8, 4.8 QUAN: A 8, 1.8 BASE: U 28.. 3
SCANS 73 TO 612
188
5:80
288
18:08
388
15:88
488
20:08
588
25:08
•a
o
OJ
122,93?
1 02488 ^
123.635,
± 8.58H
147288?
136.84
OJ
O-'OpC-10
C'OZtiO
± 8.581""
53136
142=84:
i 9.581
1876
154.841
± 8.581
66316
162,84;
31528
188.85!
± 0,58!
13552
136.85:
± 8.581
26S3S
138.85:
± 6.58!
559312
DO
IN3
668
39:09
SCAN
TIME
-------
166.6-1
54.H
162 _
3.4-1
2bb
446.5-1
RIC
168
5:89
RIC + MASS CHRQMATQGRAMS DATA: PP1A1AJ239 #344
04/28^88 9:55:60 CALI: C842SA Si
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
RANGE: G 73, 612 LABEL: H 9, 4.6 QUAN: A 6.. 1.0 BASE: U 28. 3
N- A-
TT-
JU
SCANS 73 TO 612
268
16:60
388
15:66
488
28:66
588
25:88
n
cu
123392°
r+
TD
C
c+
34.82%
± 8.56:m
<
1=
-o
CU
668 ib
CO
162,64'
± 8,58i
4168
265.33:
558312
oo
I
ro
en
688
38:88
SCAN
TIME
-------
APPENDIX C
Operation of EVAL2
Procedure EVAL2
-------
Operation of EVAL2 C-l
>EVAL2 LIBRARY LIST, YES or NO (NB Library Search), YES or NO (Print Target
Compound Spectra) activates the procedure.
This procedure is similar in operation to EVAL0. The procedure is used to
process data files stored on Unit #2 of a Two-Disk-Drive System. The data
files to be evaluated are stored in namelist 2:EVAL.
>EDNL 2:EVAL
EDNL: N; FILENAME
EDNL: W;E
or
>SETN 2: EVAL
>FILE
FILE: D2: FILENAME
FILE: >
Append file displayed to namelist EVAL stored on Unit #2.
The quantitation results are appended to a quantitation list stored on Unit #2.
The library list must be stored on Unit #3. Copy the library list needed from
Unit #1 to Unit #3.
-------
Procedure EVAL2 (Page 1)
C-2
TRACE
<
*
*
*
ft
*
*
*
*
*
*
*
OF PROCEDURE EVAL2
ERASE
.tPROCEDURE EVAL2 PR
,[WRITTEN 9/4/79 BY 0 J LOGSDON II. LAST REVISION 04/21/80 BAH
, CUS EPA/NATIONAL ENFORCEMENT INVESTIGATIONS CENTER 303-234-4661
', [ TO PROCESS DATA ON DISC DRIVE UNIT 2, USE THIS PROCEDURE
****** YOU MUST COPY THE LIBRARY LIST OF INTEREST TO UNIT 3 *«»»«•«
>EVAL2 LIBRARYLIST.YES OR NO (NB SEARCH)YES OR NO (PRINT SPECTRA)
WHERE THE LIBRARYLIST CONTAINS AT A MINIMUM AN INTERNAL STANDARD,
OTHER PEAKS SUCH AS PRIORITY POLLUTANTS MAY BE INCLUDED FOR
QUANTITATION AND IDENTIFICATION NB SEARCH OF ANY LABELED BUT3
UNIDENTIFIED PEAKS DURING THE QUANTITATION MAY BE SELECTED 3
ALSO. PRINTOUT OF THE IDENTIFIED SPECTRA FROM THE QUANTITATION3
RUN MAY BE SUPRESSED WITH A 'NO' RESPONSE ('YES1 REQUIRED >
OTHERWISE) D
SETQ 2-TEMP
EDNL 2 EVTEMP (-.*3.*2.*1, W. E)
EDSL 2.TEMPC-, W, E)
EDSL 2. YES (-, l.W, E)J EDSL 2 NO (-, W, E)
SET11 ttO '
SET 12 *0
EVAL2A
« .FEED.BEEP,DEEP, BEEP
« .ERASE.[PROCEDURE EVAL2 IS DONE3
ERASE
SETQ 2-TEMP
EDNL 2 EVTEMP <-, *3; *2, *1. W. E)
EDSL 2 TEMP <-.W. E)
EDSL 2:YES <-.l.W.E)
EDSL 2 NO <-,W,E)
SET 11
SET 12
EVALZA
» , [ PART OF EVAL2 \MAIN PROCESSING LOOPS 3
ft iSETN 2 EVAL, SETS '1liGETN,SET!1 '5
ft , EDLL 2 SK-. W, E)
« , EVAL2B
ft . LOOP
#
SETN 2 EVAL
SETS ill
GETN
SET11 '5
EDLL 2 SI (-.W,E)
EVAL2B
» .[ PART OF EVAL2 \SETUP AND PROCESSINGS 3
ft .PARAd.H.E)
ft ,CHRO(H1.2000,E)
ft ,SETS 2.*1,EDSL(-,W,E)
ft ,FILE(K PRIN 99/N,E).EDQL 2 SI (-,W,E)
ft ,MAP(I,Fl,UlOO'0,V2pOppO,35.300,N>2,3.5,Hl,2000, 500,E)
ft .SET3 Sl.SETN 2 EVTEMP, GETN #3,SETL 3 Sl*p.GETN Sl.SETS 2 tl.SETl *3
ft ,EVAL2C
ft ,EVAL2D
» .EDLL (B11,E)
* ,PRIN(@P1),FILE
ft ,EVALMO
ft ,SET3 Sl.SETN S EVTEMP, GETN 4»2, PETS 2 tl.SETl *3
-------
Procedure EVAL? (Page 2) C-3
* ,EVAL2E
* , EDSL 2 f1<-,'12.A,E>
* ,EDSL 2 TEMP, 2 SKA, E)
* ,EDSL 2 TEMP<-.H,E)
* .DEEP
#
PARA (I,H, E)
CHRO (HI, 2000. E)
SETS 2 SI
EDSL (-.W,E>
FILE (K PRIN 99/N,f)
EDQL 2 SI <-, W, E)
MAP ( I, Fl.UlpJjp, V2pOpOO. 35. 30tf, NI>2, 3, 5. HI, 2000, 5OO, E)
SET3 ¥1
SETN 2 EVTEMP
CETN #3
SETL 3 *1
GETN *1
SETS 2 *1
SET1 S3
EVAL2C
* , C PART OF EVAL2 NLOCATE INTERNAL STD\ 3
* , SET14 80
* , GETL
« . SEAR/V( I, *. !-. V40'p'0'dd, N2, 1O, 500. D-25, 25, E)
* .EVAL2F
* , SET 10 '14, SETL ttp1
*
SET 14
GETL
SEAR •» INT STD FOUND •**» \ 3
* , IF EVAL2F ''I, '14
•» ; PRIN. bEEP. DEEP; BEEP. DEEP
* ;RETU EVAL2B
*
IF EVAL2Fttl, !14
PRIN <@P2>
BEEP
BEEP
BEEP
BEEP
RETU EVAL2B
SET10 '14
SETL'
EVAL2D
* , C PART OF EVAL2 \DETECT SELECTED COMPOUNDS \ 3
* .SET1 'lp,SET14 #0
* ,GETL
* , SEAR/V11. «,-/., V400060, Nl, IjJ. 10. D-10, 10, E)
* . PRIN/KX< '4,2, '14,6, '15,6, '16, 6, C.E)
* .EVAL2G
* , LOOP
«
SET1 '10
SET 14
GETL
SEAR (I, $. 7.. V400000, Nl, 10, 10, D-id, 10, E >/V
PRIN < '4,2, '14,6, '15.6, > 16. 6. C. E)/KX
EVAL2G
* ,C PART OF EVAL2 \QUANT LOOP ENTRYN 3
* ,EVAL2H.EDQL 2 *1(-. N,tt.A.E)
«
EVAL2H
* .[ PART OF EVAL2 \MATCH CHECK AND QUANTS 3
-------
Procedure EVAL2 (Page 3) C-4
* .CCHANCE THE NUMBER '«30\V TO DESIRED LEVEL OF COMPUTER MATCH]
* ,IF EVAL2H '16.EVAL2H «BOd
* ,SET1 '14
* ,EDSL 3 TENPC-.'14.A.E)
* ,EDLL 2 *!(-.*. A.E)
* , EDQH-. W, t)
* , CHRO(I.R.*.#. N1.2. A>5, 3, G-4, 4, D-lO, 10. E)
* ,EVAL2I.RETU EVAL2G
*
IF EVAL2H '16. EVf'.L2!H?:800
SET1 '14
EDSL 2 TEMP <-. '14,A, E)
EDLL 2 *1 (-, *, A. E)
EDQL <-.W,E)
CHRO (I.R.*. *>.NJ.2, A55, 3, G-4, 4. D-10. 10,E)
EVAL2I
* , C PART OF EVAL2 \SPECTRUM PRINTOUTS D
* . IF EVAL2H '28. EV/AL2H
* ,EDQL 2 TEMP,2 *1(U*20.10d,A,E)
# ,EDSL 2 *1
* ,IF EVAL2I '27.EVAL3I
* ,LIDR< '. I.IM-. C.DS.HS.E)
«
IF EVAL2H'2S, EVAL2H
EDGL 2 TEMP.2 SI (U*20-100.A.E>
EDSL 2 *1
-------
Procedure EVAL2 (Page 4) C-5
SETS 2 -SI
SET1 f3
EVAL3E
* , [ PART DF EVAL2 \SELECT 'MB' SEARCH"»\ 3
* , IF EVAL2E '27.EVAL3E
« ,SET4 NB.SETL 2 TENP.EDGL 2 C1.2 EVAL
*
IF EVAL2E'27. EVAL2E
SET4 NB
5ETL 2 TEMP
EDQL 2 «1,2 EVAL ( 1. -Z, 1066, W, E)
SETS 2 -SI
EVAL2J
* .C PART OF EVAL2 \'NB' SEARCH LOOPS D
* .GETS
* ,LIBR.GETL »1
» ,CHRO5, 3, G-4. 4, D-10, 10, E>
* ,EVAL2K
* ,LOOP
#
GETS
LIBR (I. '.F. N-. X2f 3. HS. JO.E)/V
EDQL (-,W,E)
GETL #1
CHRO (I, /, *, R, Nl, 2, A>5, 3, G-4, 4. D-lO, id, E)
EVAL2K
» . CPART OF EVAL2 \ CAN WE HANDLE EDQL HERE"' \3
* , IF '23 EVAL2K, EVAL2K
» ,EDQL 3 TEMP,2 EVAL(Ut2O,10d,A,E)
*
IF EVAL2K'38, EVAL3K
EDQL 2.TEMP, 2 EVAL
-------
Procedure EVAL2: Print Statement (Page 5) C-6
PRINPl.ME = C2;D;T; IDENTIFICATION REPORT FILE-
;*1,-C2;T,NO SCAN PURITY FIT
;C;E
-------
Procedure EVAL2: Print Statement (Page 6) C-7
PRINP2.ME = C20;T; PRIORITY POLLUTANT EVALUATION;
C;T; NO INTERNAL STANDARD WAS FOUND IN SAMPLE ;$1;
C;T; ;D
;F;E
-------
Procedure EVAL2: Print Statement C-8
PRINNM.ME = T;U.S. ENVIRONMENTAL PROTECTION AGENCY
;C;T;NATIONAL ENFORCEMENT INVESTIGATIONS CENTER
;C;T;DENVER FEDERAL CENTER BLDG 53 BOX 25227
;C;T;DENVER, CO 80225
;C2;E
-------
APPENDIX D
Operation of Procedure ESPEC
Procedure ESPEC
Typical Output of ESPEC
-------
Operation of Procedure ESPEC D-l
>ESPEC YES or NO (NB Library Search) activates the procedure.
This procedure permits the delayed printing of the spectra of target com-
pounds detected in a sample file and a delayed NBS Library search for non-
target (unknown) compounds detected.
>EVAL0 LIBRARY LIST, NO, NO
establishes delayed spectra printing and delayed identification of unknown
compounds as an option by generating a scan list and a library list of the
target compounds detected and a scan list of the non-target (unknown) com-
pounds detected. The scan list and the library list are stored under the
name of the filename used to generate the lists. Files to be processed
using ESPEC are stored in namelist 0:EVAL.
>ESPEC YES
outputs a scan list, library list, a comparison of the sample spectra to the
target compound spectra stored in the user library, a comparison of each un-
known spectrum to the three best spectral matches found in the NBS library
for that compound, and a quantisation report indicating the best identifi-
cations of the unknown compounds found in the NBS library.
> ESPEC NO
outputs a scan list, library list, and a comparison of the sample spectra
to the target compound spectra stored in the user library.
-------
Procedure ESPEC (Page 1) D-2
TRACE OF PROCEDURE ESPEC
* ;ERASE
fc J C PROCEDURE ESPEC 3
* ; C 5ESPEC YES OR NO SETS .' 11
* ;GETN
* ; SET11 !5
* ,ESPECS
* ;LOOP •
*•
SETN EVAL
SET5 !11
GETN
SET11 !5
ESPEC2
•K- , C PART OF ESPEC \SETUP AND PROCESSINGS
* ,PRIN <®E1)
* ;SETS $l«0
* ,EDSL *1
-------
Procedure ESPEC (Pane 2) D_3
PRIN
SETS SI
EDSL «1 \ 3
* i IF ESPEC5 '27. ESPEC5
* .PRIN
* , SET4 NB,SETL TEMP,EDQL *1.EVAL(I.-2, 1000,W-E).SETS *1
* .ESPEC6
« iOUAN EVAL (I.H, E)
•»
IF ESPEC5'27,ESPEC5
PRIN (SE2)
SET4 NB
SETL TEMP
EDQL 41.EVAL (I.-2.1000,W,E)
SETS *1
ESPEC6
,C PART OF EVALO AND ESPEC \'NB' SEARCH LOOP\ 3
, SETS
.IF ESPEC6'1,ESPEC6
. LIBR( I. ', F, N-, X3. 3. H, HS. J<1. E)/V
,EDQL<-,U, E), GETL #1
* . CHROd. /, #;R,M1,2, A>5, 3. G-4, 4, D-10, 10, E)
* ,ESPEC7
* , LOOP
«•
GETS
IF ESPEC611,ESPEC6
LIBR (I. ', F,N-. X3, 3, H, HS, J<1. E)/V
EDQL <-;W, E)
GETL ttl
CHRO (I. /.tt. R.N1.2. A35, 3, G-4. 4. D-10, 10, E)
ESPEC7
* ,CPART OF EVALO AND ESPEC \ CAN WE HANDLE EDQL HERE"' \3
* , IF -28 ESPEC7, ESPEC7
« .EDQL TEMP, EVAHU&20, 100. A, E)
«
IF ESPEC7'29,ESPEC7
-------
Procedure ESPEC (Page 3) D-4
EDQL TEMP.EVAL
LOOP
QUAN EVAL (I.H.E)
LOOP
FEED
DEEP
-------
Procedure ESPEC: Print Statement (Page 4) n_5
PRINEl.ME = CIO;TiPRIORITY POLLUTANT EVALUATION
;CiT;FILE:
*l;C;Ti SPECTRA PRINTOUT
;C10iE
-------
Procedure ESPEC: Print Statement (Page 5) D-6
PRINE2. ME = C20i Ti NB LIDRARY SEARCH
;C;T;FILE:
*1;C;T; SPECTRA PRINTOUT AND QUANTITATION REPORT
iF;E
-------
Procedure ESPEC: Print Statement (Page 7) D_7
PRINNM.ME = T;U.S. ENVIRONMENTAL PROTECTION AGENCY
;C;T;NATIONAL ENFORCEMENT INVESTIGATIONS CENTER
;C;T;DENVER FEDERAL CENTER BLDG 53 BOX 25227
;C;T;DENVER, CO 80225
;C2;E
-------
Typical Output of ESPEC (Page 1) D-8
U.S. ENVIRONMENTAL PROTECTION AGENCY
NATIONAL ENFORCEMENT INVESTIGATIONS CENTER
DENVER FEDERAL CENTER BLDG 53 BOX 25227
DENVER, CO 80225
PRIORITY POLLUTANT EVALUATION
FILE: 0:PP1A1AJ239. TI
SPECTRA PRINTOUT
INPUT FILE: PP1A1AJ239. SL, OUTPUT FILE: PP1A1AJ239. SL
209 350 356 0 344 134 267 294 147 225 218 161
555 392 191
-------
Typical Output of ESPEC (Page 2) D-9
INPUT FILE: PP1A1AJ239.LL, OUTPUT FILE: PP1A1AJ239.LL
PP, 133 PP, 135 PP, 21 PP, 22 PP, 24 PP, 31
PP, 34 PP, 57 PP, 58 PP, 64 PP, 65
-------
LIBRARY SEARCH
94/28/80 9:55:00 + 17:12
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
ENHANCED
DATA: PP1A1AJ239
CALI: CQ428A ft
344 BASE M/E: 188
RIC: 258303.
SAMPLi.
n
cu
o
c
m
-o
m
o
-o
Oi
to
OJ
C14.D10
ISA D10-PHENANTHRENE (133)
i PK 138
!ANK 1
H H3
PUR L-26
M/E
J
40
80
100
120
140
163
180
230
-------
LIBRARY SEARCH
84/28/80 9:55:09 + 6:42
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
ENHANCED
DATA: PP1A1AJ239 ft 134
CALI: C042SA ft 1
BASE M/E: 136
RIC: 276991.
1800
SAMPLE
o
o>
o
c
c-1-
•o
O
ua
ro
C8.D8
M MT1??.
B PK 136
RANK
IN
PUR
ISA OS-NAPHTHALENE (135)
135
S43
M/E
53
100
150
200
250
-------
LIBRARY SEARCH
04/28/89 9:55:08 + 13:21
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
ENHANCED
DATA: PP1A1AJ239
CALI: C8428A ft
267 BASE M/E: 196
RIC: 166143.
1112
SAMPLE
0
OJ
•o
c
c-h
C6.H3.0.CL3
ii
-o
O)
fD
21 2,4,6-TRICHLOROPHENOL
B PK 198
RANK 1
IN 21
PUR 813
M/E
*T
50
100
"l50"
II
230
250
i
«^
PO
-------
LIBRARY SEARCH
04/28/88 9:55:00+14:42
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
ENHANCED (S 15B 2N 0T)
DATA: PP1H1AJ239 # 294
CALI: C0423A ft 1
BASE M/E: 107
RIC: 261887.
-a
_j.
o
1000
SAMPl £
ill
1
m
-o
m
o
(O
a>
C7.H
M WT
B PK
RANK
IN
PUR
,O.CL
107
22
,33
22 4-CHLORO-3-METHYLPHENOL
M/E
50
100
150
200
250
CO
-------
DATA: PP1A1AJ239 # 147
CALI: C9423A # 1
BASE M/E: 123
RIC: 345087.
o
a*
c
o
ua
n>
90
100
110
120
J^
130 ?
-P.
LIBRARY SEARCH
04/28/88 9:55:06 + 7:21
SAMPLE: PP1A1A WITH IS3A1A 4QNG/UL 2UL
ENHANCED
-------
LIBRARY SEARCH
04'28/80 9:55:06 + 11:15
SAMPLE: PP1A1A WITH IS3A1A 46NG/UL 2UL
ENHANCED
-------
LIBRARY SEARCH
04/28/88 9:55:00 + 10:54
SAMPLE: PP1A1A WITH IS3A1A 46NG/UL 2UL
ENHANCED
vo
C8.H10.0
34 2,4-DIMETHYLPHENOL
B PK 107
RANK 1
IN 34
PUR 913
II III
M/E
50
100
150
200
250
-------
LIBRARY SEARCH
04/28/80 9:55:00 + 8:03
SAMPLE: PP1A1A NITH IS3A1A 40NG/UL 2UL
ENHANCED
DATA: PP1A1AJ239 # 161
CALI: C0423A * 1
BASE M/E: 139
RIC: 170751.
O
O)
SAMPLE
ih
ill!
m
co
-o
m
O)
«£>
n>
C6.H5.03.N
1338
M WT 139
B PK 139
57
792
57 2-NITROPHENQL
RANK
IH
PUR
M/E
50
103
150
250
o
I
-------
LIBRARY SEARCH
64'28/88 9:55:90 + 27:45
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
ENHANCED
DATA: PP1A1AJ233 « 555
CALI: C9428A tt 1
BASE M/E: 139
RIC: 8127.
1168
SAMPLE
o
c:
rt
-a
c:
r+
O
oo
-o
o>
n>
—I
o
C6.H5.03.N
« Wl'l
B PK 65
53 4-NITROPHENOL
RANK
IN
PUR
58
479
50
100
150
200
250
CO
-------
LIBRARY SEARCH
04/28'30 9:55:80 + 13:36
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
EHHAMCED (S 15B 2N 0T)
DATA: PP1A1AJ239 3 392
CALI: C0428A ft 1
BASE M/E: 266
RIC: 63871.
1088
SAMPLE
o
n»
O
a
c
c-l-
O
-h
m
to
-o
Ol
n>
C6.H.O.CL5
64 PENTACHLOROPHENOL
M WT
B PK 266
RANK 1
IN 64
PUR 769
M/E
50
100
150
230
250
-------
LIBRARY SEARCH
04/28/88 9:55:00 + 9:33
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
ENHANCED
DATA: PP1A1AJ239 « 191 BASE M/E: 94
CALI: C0428A tt 1 RIC: 311807.
SAMPLE
1,11
ill,
n
0»
n-
-o
m
o
o>
(O
n>
C6.H6.0
H NT1
B PK 94
RANK 1
IN 65
PUR S62
65A PHENOL
I I
M/E
50
100
150
200
250
PO
o
-------
Typical Output of ESPEC (Page 13) D-21
U.S. ENVIRONMENTAL PROTECTION AGENCY
NATIONAL ENFORCEMENT INVESTIGATIONS CENTER
DENVER FEDERAL CENTER BLDG 53 BOX 25227
DENVER, CO 80225
NB LIBRARY SEARCH
FILE: D: PP1A1AJ239.
SPECTRA PRINTOUT AND QUANTITATION REPORT
-------
Typical Output of ESPEC (Page 14)
LIBRARY SEARCH DATA: PP1A1AJ239 # 209 BASE M/E- 121
04/28/80 9:55:00+10:27 CALI: CO 428A #1 RIC: 12559
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
ENHANDED (S 15B 2N OT)
25409 SPECTRA IN LIBRARYNB SEARCHED FOR MAXIMUM FIT
130 MATCHED AT LEAST 6 OF THE 16 LARGEST PEAKS IN THE UNKNOWN
RANK IN NAME
1 3908 PHENOL,2,3,5-TRIMETHYL-
2 2475 PENOL,2,4,5-TRIMETHYL-
3 23623 BENZENEACETICACIDE, ALPHA -METHOXY-,METHYLESTER,(/)-
RANK FORMULA M.WT B.PK PURITY FIT RFIT
1 C9.H12.0 136 121 841 939 861
2 C9.H12.0 136 121 832 937 849
3 C10.H12.03 180 121 435 928 457
-------
LIBRARY SEARCH
04/28/88 9:55:80 + 10:27
SAMPLE: PP1A1A WITH IS3A1A 46NG/UL 2UL
ENHANCED
DATA: PP1A1AJ233 » 289
CALI: C0428A ft 1
BASE H/E: 121
RIC: 12559.
n
Ql
1065 •
SAMPLE
C9.H12.0
3 PK 121
RANK 1
IN 3908
FIT 939 •
C9.H12._0
M WT1?!!1 '
B PK 121
RANK 2
IN 2475
FIT 937 •
C10.H12.0;
,1 WT 180
B PK 121
RANK 3
IN 23623
FIT 928
M/E
3
• i
I
1 ' '
1
i 1
1. ii 1
PHENOL, 2. 3, 5-TRIMETHYL-
| |
PHENOLi 2, 4, 5-TRIMETHYL-
i i
i
1 it i
.1 . .
\
\
\
\
c-t-
•o
r+
O
-b
m
-o
m
o
-a
Ql
ia
n>
in
8ENZENEACETICACID, .ALPHA. -METHQXY-,METHYLESTER, <\>-
40
i 1 i ---i
50 60
70
i
\
80 90 160 li0 120 130 ?
-------
Typical Output of ESPEC (Page 16)
D-24
LIBRARY SEARCH DATA: PP1A1AJ239 # 350
04/28/80 9:55:00+17:30 CALI: C0428A # 1
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
ENHANCED (S 15B 2N OT)
BASE M/E:
RIC:
196
29183.
25409 SPECTRA IN LIBRARYNB SEARCHED FOR MAXIMUM FIT
301 MATCHED AT LEAST 3 OF THE 16 LARHEST PEAKS IN THE UNKNOWN
RANK IN NAME
1 739 PHENOL,2,4,5-TRICHLORO-
2 552 PHENOL,2,4,6-TRICHLORO-
3 5848 NAPHTHALENE,1,2-CICHLORO-
RANK FORMULA
1 C6.H3.0.CL3
2 C6.H3.0.CL3
3 C10.H6.CL2
M.WT B. PK
196 196
196 196
196 196
PURITY
589
545
271
FIT
914
842
773
RFIT
608
575
324
-------
LIBRARY SEARCH
04/28/88 9:55:00 + 17:30
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
ENHANCED
DHTA: PP1A1AJ233 # 350
CALI: C0423A # 1
BASE M/E: 136
RIC: 29183.
n
DJ
1397-
SAMPLE
'
C6.H3.0.CL3
139Z •
M WT 196
3 PK 136
RANK 1
IN 739
.-IT 914'
C6.H3.0.CL3
1397 i
M WT 196
B PK 196
RANK 2
IN 552
FIT 842
' ll 1
i'"" l----|
Illl ill
!, 1
II 1
.. t I .......
1 ,
1 ill,
PHENOL, 2,4, 5-TRICHLGRO-
| ,
1 ll
1
1
1
PHENOL, 2, 4, 6-TRICHLORO-
1 it i, i
C10.H6.CL2
.1 WT1?!?
B PK 136
RANK 3
IN 5848
FIT 773
I
Mil III
1
^_^
c
•O
C
r*-
0
m
to
-o
m
0
DJ
IQ
i i |
'
1
i
ro
^J.
NAPHTHALENE, 1,2-DICHLOPO-
1 1.
" 1 ' '
M/E 40 60 80
100
•1
1
I
1 .
o
120 149 160 188 200 220 w
-------
Typical Output of ESPEC (Page 18) D-26
LIBRARY SEARCH DATA: PP1A1AJ239 # 356 BASE M/E: 97
04/28/80 9:55:00+17:48 CALI: C0428A # 1 RIC: 21599.
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
ENHANCED (S 15B 2N OT)
25409 SPECTRA IN LIBRARYNB SEARCHED FOR MAXIMUM FIT
266 MATCHED AT LEAST 3 OF THE 16 LARGEST PEAKS IN THE UNKNOWN
RANK FORMULA
1 739 PHENOL,2,4,5-TRICHLORO-
2 4400 PHENOL,2,3,6-TRICHLORO-
3 552 PHENOL,2,4,6-TRICHLORO-
RANK FORMULA M.WT B. PK PURITY FIT RFIT
1 C6.H3.0.CL3 196 196 421 767 515
2 C6.H3.0.CL3 196 196 355 761 425
3 C6.H3.CL3 196 196 367 706 447
-------
LIBRARY SEARCH
04'23/80 9:55:08 + 17:48
SAMPLE: PP1A1A WITH IS3A1A 4SNG/UL 2UL
ENHANCED (S 15B 2N OT)
DATA: PP1A1AJ239 ft 356
CALI: C9428A 8 1
BASE M'Ei 97
RIC: 21599.
ct
at
1188 •
SAMPLE
C6.H3.0.CL3
M WT1}??
3 PK 196
RANK 1
IN 739
rIT 767 •
C6.H3.0.CL3
M WT1!!!
B PK 196
RANK 2
IN 4400
FIT 761 •
C6.H3.0.CL3
.1 WT1!??
B PK 196
RANK 3
IN 552
FIT 706
M/E
ll ill
I •
|
, il
, 1
1 1
1 1 ,
11,1,
• - |
PHENOL,2,4,5-TRICHLORO-
•
, ll
1 " •
,|
PHENOL
i
d i
PHENOL
50
i
III
1 lull i
• i i • i
|l-
<_J
•o
c
o
-h
m
00
-o
m
o
1 I 1 1 - | • I • -Q
a>
IO
i i 1
1
n>
VO
I ' 1 1 I « | ' I "
,2,3,6-TRICHLORO-
ll ,
,1
1 i
1 ,
i ,
,2,4,6-TRICHLORO-
ll ,
100
1,1,
158
1
1 1
a
200 250 ^
-------
Typical Output of ESPEC (Page 20)
D-28
U.S. ENVIRONMENTAL PROTECTION AGENCY
NATIONAL ENFORCEMENT INVESTIGATIONS CENTER
DENVER FEDERAL CENTER BLDG 53 BOX 25227
DENVER, CO 80225
QUANTITATION REPORT
FILE: EVAL
DATA: PP1A1AJ239.TI
04/28/80 9:55:00
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
CONDS.: 70-190 8C/MIN
FORMULA: INSTRUMENT: 3200EI
SUBMITTED BY: OFC ANALYST: JFC
AMOUNT=AREA * REF.AMNT/(REF.AREA* RESP.FACT)
WEIGHT:
ACCT. NO.:
O.OCO
J239
NO
1
2
3
4
5
NO
1
2
3
4
5
NAME
ISA D10-PHENANTHRENE (133)
PHENOL, 2,3, 5-TRIMETHYL-
PHENOL,2,3,5-TRIMETHYL-
PHENOL,2,4,5-TRICHLORO-
PHENOL.2,4
M/E
188
TOT
TOT
TOT
TOT
SCAN
343
205
209
350
356
,5-TRICHLORO-
TIME
17:
10:
10.
17:
17:
09
15
27
30
48
REF
1
1
1
1
1
1
0
0
1
1
RRT
.000
.598
.609
.020
.038
METH
A
A
A
A
A
BB
BB
BB
BV
VB
AREA
336606.
66.8.
31724.
95456.
118487.
AMI
40
0
3
11
14
40.000 NG/UL
786
770
343
%TOT
57.16
12
39
16.21
20.12
-------
APPENDIX E
Operation of Procedure ISCHK
Procedure ISCHK
Typical Output of ISCHK
-------
Operation of Procedure ISCHK E-l
>ISCHK FILENAME, , LIBRARY LIST is the command that initiates the procedure.
This procedure locates and quantitates the internal standard(s) in standard
mixture runs and in sample runs. The procedure is driven by a library list.
The library lists used with ISCHK currently are ACCHK for acids, BNCHK for
base/neutrals, VOLCHK for volatiles in water, and AIRCHK for volatiles in air.
Create Library Lists containing the compound name(s) of the internal stan-
dard(s) listed in each standard mixture library list. The internal standard
used for quantitation must be the first entry in the library list.
>EDLL ACCHK
(Store library list name.)
EDLL: SPP, 133
(Append entry #133 from Library PP to list.)
Load all entries.
EDLL: W;E
ISCHK generates a copy of instrument parameters at the time of the GC/MS run,
a mass chromatogram for each internal standard, an RIC, a quantitation list,
and a quantitation report. Check the peak shape of the mass chromatogram for
any abnormalities such as splitting of the peak. An internal standard cannot
be used for quantitation or relative retention time calculation if the peak
is split. Record the peak area of the internal standard(s). Calculate the
experimental limits of the IS peak area at its standard concentration. If
the IS area of a run exceeds the experimental limits established by the op-
erator, the standard run or sample run must be rejected.
-------
Procedure ISCHK E-2
TRACE OF PROCEDURE ISCHK
* ERASE
* }C PROCEDURE ISCHK 3
* it >ISCHK FILENAME,,LIDRARY LIST EXECUTES THE PROCEDURE. 3
* ; C 3
* ;C WRITTEN BY DA HUGHES MARCH,1980 LAST REVISION 03/20/80 BAH 3
it ' L
* \ C THIS PROCEDURE LOCATES AND QUANTITATES THE INTERNAL STANDARD D
* ;C CDMPOUND(S) STORED IN THE LIBRARY LIST. ISCHK USZS INFORMATION 3
* ; C FROM AND STORES INFORMATION ON DISK DRIVE UNITIiO. 3
* iPARA (IiH;E)
* ;SETQ CHK
* ;EDQL CHK <-; W;E)
* ;SETL $3ttO
* ;ISCHK1
* iCHRO (HIi2000; E)
* jEDQL CHK (liHiE)
* iQUAN CHK (I;F2iH;E)
* ;FEED; BEEP
* i C PROCEDURE ISCHK IS COMPLETE. 3
#
ERASE
PARA CI;H;E)
SETQ CHK
EDQL CHK <-J WiE)
SETL $3
ISCHK1
* i GETL
* ; CHRO (I; Ri «;&!#! Ml. 2i A>5, 3; G-4» 4; D-1O, lOi H-10. 10; E)
# ; LOOP
*
GETL
CHRO (I;Ri»i*!*iN1.2j A>5, 3; G-4, 4; D-10* 10; H-10, 10; E)
LOOP
CHRO (HI.20001 E)
EDQL CHK (IjHiE)
QUAN CHK (I; F2; Hi E)
FEED
BEEP
-------
Procedure ISCHK: Acid Internal Standard Libary List
E-3
INPUT FILE:
PP, 133
ACCHK. LL, OUTPUT FILE. ACCHK. LL
PP, 135
NAM NUM:
PP
PP
133:
135:
WT FORMULA
IBB C14. D10
136 CB. DB
NAME
ISA
ISA
D10-PHENANTHRENE (133)
DE-NAPHTHALENE <135)
-------
Procedure ISCHK: Base/Neutral Internal Standard Library List
E-4
INPUT FILE:
PP, 129
BNCHK. LL, OUTPUT FILE:
PP, 106
DNCHK. LL
NAM NUM:
FP
PP
129:
136:
WT FORMULA
212 C16. D1O
136 C8. DS
NAME
I SB
I SB
D10-PYRENE
-------
Procedure ISCHK: Volatiles in Water Internal Standard Library List
E-5
INPUT FILE: VOLCHK. LL, OUTPUT FILE: VOLCK;. LL
PP, 122 PP, 123
NAM NUM:
WT FORMULA
NAME
PP 122: 126-C4. H8. CL2
PP 123: 128 C. H2. CL. BR
ISV 1,4-DICHLOROBUTANE
ISV BRQMOCKLDRDMETHANE
(122)
(123)
-------
Procedure ISCHK: Volatiles in Air Internal Standard Library List E-6
INPUT FILE: AIRCHK. LLi OUTPUT FILE: AIRCHK. LL
PP. 125
NAM NUM: WT FORMULA NAME
PP 125: 186 C6. F6 AIS HEXAFLUOROBENZENE (125)
-------
Typical Output of ISCHK (Page 4) E_7
PARAMETERS DATA' PP1A1AJ239 TI (PP1A1AJ239 III)
04/23/80 9 55-00 + 30 36 CALI C0423A SCANS 79 TO 6f>
SAMPLE PP1A1A WITH IS3A1A 4QNG/UL Z'JL
COWDS 70-190 BC/NIN
FORMULA INSTRUMENT 3200EI WEIGHT- 0 000
SUBMITTED BY" JFC ANALYST. JFC ACCT. NO J239
ACC. VOL 3000 THRESHOLD 2 INTEN/IDN 2
A/D S. I • O 025 CENT S. i . 0 ZOO FRAG 5 I 1 2OO
PEAK WIDTH- 1000 CENT SAMP/PK 56 FRAG SAMP/PK- 9
MIN WIDTH 2 HIN FRAG WIDTH ('/„) 80 MIN ARE.A 75
612 SCANS <355 SECTORS) OF LINEAR UP CENTRDID DATA
LOW MASS: 35 SCAN TIMES (SECS 1 UP- 2 ^5 TOP O 00
HIGH MASS 300 DOWN- 0 00 DPTTOM 0 05
THERE IS A SCAN LIST WITH O ENTRIES
THERE IS A QUANTITATION LIST WITH 13 ENTRIES
-------
MASS CHROMATOGRAM
04/28/39 3:55:09
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
ISA D10-PHEHANTHRENE (133)
RANGE: G 339, 347 LABEL: N 1, 2.0 QUAH: A
343
30830.
333536.
DATA: PP1A1AJ239 #343
CALI: C0428A ttl
5, 3.0 BASE: U 22, 3
SCANS 333 TO 353
o
cu
O
c
T3
O
183.351
± 0.5@i
340
17:00
345
17:15
350
17:30
SCAN
TIME
CO
-------
PP1A1AJ239 #134
C0428A #1
100.0-1
MASS CHROMATOGRAM DATA:
04/28/89 9:55:80 CALI:
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
ISA D8-NAPHTHALENE <135)
RANGE: G 130, 138 LABEL: N I, 2.0 QUAN: A 5. 3.0 BASE: U 20; 3
134
146688.
486394.
SCANS 124 TO 144
o
OJ
o
c
r+
T3
135
146688
CO
o
<£>
rt>
oo
136.04
± 0.501
130
6:30
135
6:45
140
7:00
SCAN
TIME
-------
103.0-
RIC
04/28/80 3:55:90
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
RANGE: G 79, S12 LABEL: N 0, 4.0 QUAN:
2 8
DATA: PP1A1AJ239 #134
CALI: C0428A ttl
A 0. 1.0 BASE: U 20. 3
SCANS 1 TO 612
558312c
n-
o
CO
o
-o
Ol
ua
n>
SCAN
TIME
-------
Typical Output of ISCHK (Page 5)
E-ll
INPUT FILE: CHK. QL, OUTPUT FILE: CHK. GL
REFERENCE RETENTION TIME (MIN:SEC) 6:42
NO. LOW MASS HIGH SCAN TIME METH AREA
1 187.56 188.56 343 17: O9 A BB 333596.
2 135. 54 136. 54 134 6: 42 A BB 486794.
HEIGHT NAME N'JM
90880. PP 133
146683. PP 135
-------
Typical Output of ISCHK (Page 6)
E-12
GUANTITATION REPORT
FILE:
DATA: PP1A1AJ239. TI
04/23/80 9:55:00
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
CDNDS. : 70-190 8C/MIN
FORMULA: INSTRUMENT: 3200EI
SUBMITTED BY: JFC ANALYST: JFC
AMOUNT=AREA * REF. AMNT/
-------
APPENDIX F
•
Operation of MQIS
Procedure MQIS
Typical Output of MQIS
-------
Operation of MQIS F-l
>MQIS FILENAME#SCAN, LIBRARY NAME, ^LIBRARY ENTRY is the command that
initiates the procedure.
This procedure locates and quantitates an internal standard peak in a
standard mixture run using the scan number and priority pollutant number
read in the execution statement. The quantisation results are appended
to CHK.QL. MQIS is used when ISCHK fails to locate the internal standard(s),
-------
'rocedure MQIS
F-2
TRACE OF PROCEDURE MQIS
* ERASE
;C PROCEDURE MQIS
>MQIS FILENAME8SCAN, LIBRARY NAME,^LIBRARY ENTRY EXECUTES
THE PROCEDURE.
WRITTEN BY BA HUGHES MARCHi 1980 LAST REVISION O3/21/80 BAH
MQIS IS A PROCEDURE THAT LOCATES AND QUANTITATES AN INTERNAL
STANDARD PEAK USING THE SCAN* AND PP# READ IN THE EXECUTION
STATEMENT. THE QUANTITATION RESULTS ARE APPENDED TO QUAN FILE
CHK. MQIS IS USED WHEN ISCHK FAILS TO LOCATE THE INTERNAL
STANDARD(S).
* iSET4 *2
* ; SET4 tt!3
* ;SETQ CHK
* ; CHROC I; R; $j #; Nl, 2; A>5, 3; G-4, 4; D-10, 10; H-10, 10; E)
* J FEED; BEEP
ERASE
SET4 *2
SET4 !3
SETQ CHK
CHRO (I; R; 9; #; Nl, 2; A>5, 3; G-4, 4; D-10, 10; H-10, 1O; El
FEED
BEEP
-------
100.01
MASS CHROMATOGRAM DATA: PP1A1AJ239 #343
04/28/89 9:55:09 CALI: C0428A #1
SAMPLE: PP1A1A WITH IS3A1A 40NG/UL 2UL
ISA D10-PHENANTHREHE <133)
RANGE: G 339, 347 LABEL: N 1, 2.0 QUAN: A 5, 3.0 BASE: U 20, 3
343
93380.
333596.
SCANS 333 TO 353
o
£Z
r+
tJ
188
S0S80 2.
JO
I—I
1/1
138.651
± 0,50i
350
17:30
SCAU
TIME
-------
APPENDIX G
Operation of ESET0
Procedure ESET0
-------
Operation of ESET0 G-l
>ESET0 FILENAME, CALIBRATION FILE, LIBRARY LIST activates the procedure.
This procedure allows one to locate and quantitate standard compound peaks
in a standard mixture run using the scan numbers read from a scan list and
the priority pollutant numbers read from a library list. The priority pol-
lutant numbers link the names of the standard compounds identified manually
in the chromatographic run to the names of the standard compounds in the
Priority Pollutant Library (Master User Library). The quantitation results
are appended to a quantitation list having the same name as the Filename. The
library list should be in order of increasing priority pollutant number with
the internal standard(s) as the first entry. The scan list must follow the
order dictated by the library list.
Compound Name Library List Entry Scan #
dlO-Phenanthrene (IS) PP 133 343
d8-Naphthalene (IS) PP 135 134
2,4,6-Trichlorophenol PP 21 267
4-Chloro-3-methylphenol PP 22 294
2-Chlorophenol PP 24 147
2,4-Dichlorophenol PP 31 225
2,4-Dimethylphenol pp 34 218
Create a library list or use an existing standard mixture library list.
The library lists currently being used are PPPH.LL for acids, PPBN.LL
for base/neutrals, PPVOL.LL for volatiles in water and PPAIR.LL for vol-
atiles in air.
>EDLL NAME
EDLL: $PP, 133; 135; 21; 22; 24; 31; 34
EDLL: W;E
Create a scan list where each scan number corresponds to each library list
entry.
>EDSL FILENAME
EDSL: 343; 134; 267; 294; 147; 225; 218
EDSL: W;E
ESET0 generates a quantitation list. Edit the QUAN list to update the stan-
dard compound response factors(R), relative retention times (S), and retention
times (T) in the Priority Pollutant Library. ESET0 is most useful when the
chromatographic conditions for a standard mixture have been changed but the
component members and standard amount have remained the same.
-------
rocedure ESET0 H-2
TRACE OF PROCEDURE ESETO
* ERASE
* ;C PROCEDURE ESETO - 12/11/79 BAH MODIFIED 01/OB/BO OJL 3
* i C FORMERLY EVALUP 3
* ;C THIS PROCEDURE ALLOWS ONE TO UPDATE RESPONSE FACTORS (R), 3
RELATIVE RETENTION TIMES (S), RETENTION TIMES (T) IN USER 3
LIBRARIES. THE PROCEDURE IS MOST USEFUL WHEN NO OTHER 3
PARAMETERS ARE TO BE CHANGED. BEFORE EXECUTING THIS PROGRAM, 3
CREATE A LIBRARY LIST AND A SCAN LIST (FILENAME. SL) FOR THE 3
STANDARD MIX. THE . LL SHOULD BE IN ORDER OF INCREASING 3
PRIORITY POLLUTANT NUMBER AND THE . SL MUST FOLLOW THE ORDER 3
DICTATED BY THE LIBRARY LIST. EDIT THE QUAN LIST GENERATED 3
BY EVALUP TO UPDATE R, S, T. 3
3
*#*##### USE THIS PROCEDURE FOR FILES ON UNIT 0: ******* 3
* {
* i
* ;
* i
* ;
* ;
* ;
* i
* i
* ;
* ;C >ESETO FILENAME,CALIBRATION FILE, LIBRARY LIST 3
* ; C ACTIVATES THE PROCEDURE. 3
* i C 3
* ;SETL *3#0
* ;SETQ $1
* ;EDQL(-;W;E>
* iSETS *1#0
* iESETA
* iBEEP;BEEP; BEEP
* ;ERASE
* ; C PROCEDURE-ESETO -IS DONE 3
*""
ERASE
5ETL *3
SETQ *1
EDQL <-iW;E>
SETS *1
ESETA
* iC PART OF ESETO (FORMERLY EVALUP)3
* ;GETL
# i GETS
# ;CHRO(I;R; *;#;N1,2; A>5, 3; G-4, 4; D-1O, 10; E)
* ;LOOP
*
GETL
GETS
CHRQ < L; R; *; 3; Ni, 2; A>5, 3i G-4, 4; D-10, 10; E)
LOOP
BEEP
BEEP
BEEP
ERASE
-------
APPENDIX H
Operation of ESET2
Procedure ESET2
-------
Operation of ESET2 H-l
>ESET2 FILENAME, CALIBRATION FILE, LIBRARY LIST activates the procedure.
This procedure is similar in operation to ESET0. The procedure is used
to process data files stored on Unit #2 of a Two-Disk-Drive System. The
library list must be stored on Unit #3.
>EDLL 3: NAME
EDLL: $PP, 133; 135, 21; 22; 24; 31; 34
EDLL: W;E
Store the scan list on Unit #2.
>EDSL 2: FILENAME
EDSL: 343; 134; 267; 294; 147; 225; 218
EDSL: w;E
The quantitation results are appended to a quantitation list stored on Unit
#2. To edit or examine the quantitation list,
>EDQL 2:Filename
-------
Procedure ESET2 H_2
TRACE OF PROCEDURE ESET2
* ERASE
* ;C PROCEDURE ESET2 - 12/11/79 BAH MODIFIED 01/OS/BO OJL 3
* ;C FORMERLY EVALUP 3
* ;C THIS PROCEDURE ALLOWS ONE TO UPDATE RESPONSE FACTORS FOR THE 3
* ; C STANDARD MIX. THE . LL SHOULD BE IN ORDER OF INCREASING 3
* ; C PRIORITY POLLUTANT NUMBER AND THE .SL MUST FOLLOW THE ORDER 3
* ;C DICTATED BY THE LIBRARY LIST. EDIT THE QUAN LIST GENERATED 3
* i C BY EVALUP TO UPDATE R, S, T. 3
* -.1 3
* ; C ****** USE THIS PROCEDURE FOR FILES ON UNIT 2: 3
* ; C ****** THE LIBRARY LIST MUST BE COPIED ONTO UNIT 3: ****** 3
* it 3
* ;C >ESET2 FILENAME,CALIBRATION FILE, LIBRARY LIST 3
* fC ACTIVATES THE PROCEDURE. 3
* ; C 3
* ;SETL 3:*3#0
* ;SETQ 2: *1
* jEDGL(-i WiE)
* ;SETS 2:*1«0
* ;ESETA
* ; BEEP; BEEPiBEEP
* ;ERASE
* it PROCEDURE_E5ET2-IS-DDNE 3
—*~
ERASE
SETL 3: *3
SETQ 2: $1
EDQL <-iW;E>
SETS 2:$1
ESETA
* ;C PART OF ESETO (FORMERLY EVALUP)3
* ;GETL
* ;GETS
* ; CHRQ( X j R; *; #; Nl, 2i A>5, 3; G-4, 4i D-10, 10; E>
* i LOOP
*
GETL
GETS
CHRO < I; R; $; #; Nl< 2; A>5, 3; G-4i 4i D-10, 10; E)
LOOP
BEEP
BEEP
BEEP
ERASE
-------
APPENDIX I
Operation of EVAL0Q
Procedure EVAL0Q
-------
Operation of EVAL0Q
>EVAL0Q FILENAME, LIBRARY LIST initiates the procedure.
This procedure locates standard compound peaks in a standard mixture run
using a fixed relative retention time window calculated in the procedure
and based on the relative retention time for each compound stored in the
Priority Pollutant Library. The procedure quantitates the standard peaks
using the ion used for quantitation and the response factor for each com-
pound stored in the Priority Pollutant Library. EVAL0Q is driven by a
library list containing the component names in a standard compound mixture,
such as PPPH.LL for acids. EVAL0Q generates a quantitation list and a
quantitation report listing all of the compounds in the library list.
EVAL0Q is a shortened version of EVAL0. It is used to evaluate daily stan-
dard runs and update the retention times, relative retention times, and
response factors for each compound. Updating these parameters permits a
correction for small daily variation in instrument response. EVAL0Q is
used mainly for rapid processing of the daily standard before batch
processing of sample data.
-------
Procedure EVAL0Q 1-2
TRACE OF PROCEDURE
f ERASE
* ,C PROCEDURE EVALOQ D
« ,C WRITTEN BY OJL03SDON I/O/SO 3
* ,C BASED ON THE ORIGINAL EVALQ BY BHUGHES 3
* , C 3
« . C «««»«»USE TO PROCESS DATA ON UNIT d ****•*» 3
5EVALOQ FILENAME,LIBRARYLIST 3
EVALpQ QUICKLY EVALUATES THE DATA FILE FOR 3
THE COMPOUNDS IN THE LIBRARY LIST USED 3
MAINLY FOR SETTING LIBRARY PARAMETERS BEFORE3
DATCH PROCESSINS 3
« .SETS NO. EDSL <-, Ul, E)
* .FILE INT STD FOUND ">'' \ 3
* ,IF EVALOF #1. '14
* iPRIN«?P2). BEEP. BEEP, BEEP, BCEP
* ,RETU EVALOB
IF EVALOFS1, '14
PRIN (SP2)
BEEP
BEEP
BEEP
BEEP
RETU EVALOB
SET10 !14
SETL
EVALOD
» ,C PART OF EVALO XDETECT SELECTED COMPOUNDS \ 3
* .SET1 !10.SET14 *0
* ,GETL
* i SEARyVd, *, 7.. V400000, Nl. 10. id. D-10, 10. E>
* . PRIN/KX< '4,2. '14,6, '15,6. '16.6.CiE)
* , EVALOC
-------
Procedure EVAL0Q (Page 2) 1-3
* ,LOOP
#
SET1 'id
SET 14
GETL
SEAR (Ii *, X, V4vk)60Q, Nl, 10, 10, D-10, id, E)/V
PR IN ( -4. 2, ' 14, 6, '15, 6, ' 16, 6. C, E )/KX
EVALdG
* ,C PART OF EVALO \QUANT LOOP ENTRYN ]
» ,EVALOH,EDQL *!<-.N,tt,A, E)
*
EVALOH
* , C PART OF EVALd \MATCH CHECK AND QUANTX 3
« , CCHANGE THE NUMBER '«BOO' TO DESIRED LEVEL OF COMPUTER -MATCH]
* ,IF EVALOH '16,EVALOH W6OO
* ,SET1 '14
* ,EDSL TEMPC-, '14,A,E)
* . EDLL *1 (-, $. A. E>
* , EDQL<-, W, E)
* , CHROCI.R, *, «, Nl, 2, A>5, 3, G-4, 4, D-10, 1(5, E)
* ,EVALOI,RETU EVALOG
*
IF EVALOH'16,EVALOH«666
SET1 '14
EDSL TEMP (-, >14iAiE)
EDLL *1 <-i *, f\. E)
EDQL <-,W,E)
CHRO 1,4,M. E)
, IF EVALOI '27, EVALOI
,LIDR< '. I.N-. C, DS, HS, E)
IF EVALOH'28, EVALOH
EDQL TEMP,*1
-------
Procedure EVAL0Q (Page 3) I_4
SET10 #1'10
IF EVALM2'lti,
CHRO (H, I.E)
SET 10
LOOP
CHRO (H. I, E>
FEETD
DEEP
DEEP
BEEP
-------
Procedure EVAL0Q (Page 4) 1-5
PRINP2. ME = C20;T; PRIORITY POLLUTANT EVALUATI
C;T» NO INTERNAL STANDARD WAS FOUND IN SAMPLE j*li
CiT; ;D
JF;E
-------
APPENDIX J
Operation of EVAL2Q
Procedure EVAL2Q
-------
Operation of EVAL2Q
>EVAL2Q FILENAME, LIBRARY LIST is the command needed to execute the procedure.
This procedure is similar in operation to EVAL0Q. The procedure is used to
process data files stored on UNIT #2 of a Two-Disk-Drive System. The library
list must be stored on Unit #3. Copy the library list needed from Unit #1
to Unit #3. The quantisation results generated by procedure EVAL2Q are appended
to a quantisation list stored on Unit #2.
-------
Procedure EVAL2Q (Page 1) j_2
TRACE OF PROCEDURE EVAL2Q
* ERASE
* ,C PROCEDURE EVAL20 3
* ,C WRITTEN BY OJLOGSDON 1/8/80 3
* , C BASED ON THE ORIGINAL EVALQ DY BHUGHES 3
* ,C ]
« .[ ******U5E TO PROCESS DATA ON UNIT 2 ****** 3
* , [ ****** LIBRARY LIST MUST BE ON 3 ******** 3
* , C 3-EVAL20 FILENAME. LIDRARYLIST 3
, C EVAL2Q QUICKLY EVALUATES THE DATA FILE FOR 3
,[ THE COMPOUNDS IN THE LIBRARY LIST USED 3
, C MAINLY FOR SETTING LIBRARY PARAMETERS BEFORE]
,C BATCH PROCESSING 3
.SETS 2 NO.EDSL <-, W, E)
.FILE "» \ 3
* , IF EVAL2F #1. '14
* .PRIN
-------
.Procedure EVAL2Q (Page 2) j-3
* ,EVAL2G
* , LOOP
»
SET1 '10
SET 14
6ETL
SEAR (I,«,X,V400000, Nl, 10. 1O,D-10, 10,E)/V
PRIN (-4.2. '14.6, '15,6, ' 16. 6, C, E)/KX
EVAL2G
» .C PART OF EVAL2 \QUANT LOOP ENTR>\ 3
* ,EVAL2H;EDQL 2. *1 <-. N. #, A. E>
»
EVAL2H
« . C Pn'RT OF EVAL2 \MATCH CHECK AND QUANTA 1
* ,CCHANGE THE NUMBER '#800' TO DESIRED LEVEL OF COMPUTER MATCHD
« .IF EVML2H '16,EVAL2H #600
» ,SET1 '14
* .EDSL 2 TEMP(-.'14,A.E)
* . EDLL 2 *!(-.», A. E>
* , EDGH-. W,E>
* , CHRO( I, R, *, tt, Nl, 2, A55. 3. G-4, 4, D-10. 10, E)
* .EVAL2I.RETU EVAL2G
«
IF EVAL2H'16, EVALZH#600
SET1 '14
EDSL 2 TEMP <-, '14.A,E)
EDLL 2 -El (-. «, A, E)
EDQL (-, W, E)
CHRO ( I, R, *, #, Nl, 2. A>3, 3, G-4, 4, D-1O, 1O, E)
EVAL2I
* . C PART OF EVAL2 NSPECTRUM PRINTOUT\ 3
* , IF EVAL2H '28. EVAL2H
* , EDQL 2 TEMP, 2 *1(U*2O, 1OO,A,E)
« . EDSL 2 SKI, -<1, 4, W, E)
* ,IF EVAL2I '27,EVAL2I
* . LIBR< '. I, N-, C, DS, HS, E)
*
IF EVAL2H'28. EVAL2H
EDQL 2 TEMP,2 *1 (U«2O.100,A.E)
EDSL 2 SI (I,-'1.4,M, E>
IF EVAL2I'27.EVAL2I
LIBR <'. 1.N-, C, DS, HS, E)
RETU EVAL2G
EDQL 2 «1 (-, N, tt, A. E)
LOOP
QUAN 2 $1 (I.F2.H. E)
EVALMO
* SETL #0, SETID #0
* .EVALM1
« .CHRO(H,I.E)
«
SE1L
SET 10
EVALM1
* GE1L
« ,CHRO($, K, E)
* ,EVALM2
* ,LOOP
«
GETL
CHRO (*.K.E)
EVALM2
* SET10 'Idfll
» , IF '10 EVALM2, »10
«• , CHRO(H, I.E)
* ,SET10 rtO
-------
Procedure EVAL2Q (Page 3) J-4
*
SET10 ttl'10
IF EVALM2110,
CHRO (H. I.E)
SET 10
LOOP
CHRD
FEED
DEEP
BEEP.
BEEP
-------
Procedure EVAL2Q (Page 4) J-5
PRINP2. ME = C20;TJ PRIORITY POLLUTANT EVALUATIC
CiTj MO INTERNAL STANDARD WAS FOUND IN SAMPLE
C;Ti ;D
;F;E
-------
APPENDIX K
Operation of MQSA
Procedure MQSA
-------
K-l
Operation of MQSA
>MQSA FILENAME #SCAN, LIBRARY NAME, #LIBRARY ENTRY is the command needed
to execute the procedure.
This procedure locates and quantitates a compound peak in a chromatographic
run using the scan number and priority pollutant number read in the execu-
tion statement. The quantitation results are appended to a quantitation
list with the same name as the filename. MQSA is used when EVAL0Q (EVAL2Q)
or EVAL0 (EVAL2) fails to locate the peak of a compound that has been shown
to be present after manual examination of the chromatogram.
-------
Procedure MQSA K-2
TRACE OF PROCEDURE MQSA
* ERASE
* ;C PROCEDURE MQSA 3
* ;C >MQSA FILENAME8SCAN,LIBRARY NAME,£LIBRAKY ENTRY EXECUTES D
# ;C THE PROCEDURE. 3
* i C 3
* ;C WRITTEN BY BA HUGHES MARCH,1920 LAST REVISION 03/21/30 BAH 3
* ; C 3
* ;C MQSA IS A PRODEDURE THAT LOCATES AND QUANTITATES A SAMPLE 3
* ; C OR STANDARD PEAK USING THE SCANtt AND PP# READ IN THE EXECUTION3
* ;C STATEMENT. THE QUANTITATION RESULTS ARE APPENDED TO QUAN FILE D
# i C *1. MQSA IS USED WHEN EVALOQ (EVAL2Q) OR EVALO (EVAL2) FAILS 3
# ;C TO LOCATE THE PEAK OF A COMPOUND THAT IE PRESENT. 3
* ;SET4 *2
* ;SET4 4M3
# ;SETQ T.1
* ; CHRO< I; R; S; tt; Ml, 2; A>5, 3; G-4, 4; D-10, 10; H-10, 10, E)
* iFEED; BEEP
#
ERASE
SET4 $2
SET4 !3
SETQ $1
CHRO (I;Rj $;tt; N1.2; A>5, 3; G-4, 4; D-10, 1O; H-1O, 1O; E)
FEED
BEEP
-------
APPENDIX L
Operation of RFQUAl
Procedure RFQUAL
Source File for RFQUAL
Input File for RFQUAL
Typical Output of RFQUAL
-------
Operation of RFQUAL L_-|
>RFQUAL LIBRARY LIST is the command that executes the procedure.
This procedure initiates a FORTRAN program called RFQC, "Response Factor
Quality Control". RFQC audits reference standard response factor values
stored in response lists. RFQUAL is driven by a library list.
A response list for each standard compound can be created after a daily
standard mixture has been quantitated and the quantitation parameters
have been updated.
>QUAN PP1A1AJ239
QUAN: R(l,12) Update response factors.
QUAN: S(l,12) Update relative retention times.
QUAN: T(l,12) Update retention times.
QUAN : <
(Write new response for each compound.)
or
QUAN: >
(Append each response factor to each.existing response list.)
The procedure outputs a response list summary for each standard compound
in the library list. The response list summary indicates the last re-
sponse factor entered in the response list for each compound and the aver-
age and standard deviation of up to fifty response factor values in the re-
sponse list. The program calculates a coefficient of variation for each
compound response factor calculated. If the coefficient of variation of
the response factor is greater than or equal to 30%, the response factor
value is flagged and thereby brought to the attention of the analyst.
-------
Procedure RFQUAL L-2
TRACE OF PROCEDURE RFQUAL
* ;ERASE
* i C PROCEDURE RFQUAL 3
* ;C >RFQUAL LIBRARY LIST IS THE COMMAND THAT INITIATES 3
* ; C THE PROGRAM. H
*
* ;C OJLOGSDON AND BAHUGHE5 APRIL,19EO 3
* ; C US EPA-NEIC BOX 25227 DENVER,CO B0223 3O3-234-4661 3
#
* ;C THIS PROCEDURE INITIATES A FORTRAN PROGRAM CALLED 3
* ;C RFQC, "RESPONSE FACTOR QUALITY CONTROL". RFGC D
* ;C EVALUATES STANDARD RESPONSE FACTOR VALUES "STORED" IN 3
* i C RESPONSE LISTS. D
•*
* ;C A RESPONSE LIST FOR EACH STANDARD CAN BE CREATED D
* ;C AUTOMATICALLY AFTER THE STANDARD PARAMETERS HAVE BEEN 1
* it UPDATED. UPDATE PARAMETERS IN QUAN. QUAN:C (WRITE 3
* ;C NEW RESPONSE LIST.) OR QUAN:> (APPEND RESPONSE 3
* ; C FACTORS TO EXISTING LIST. ) 3
* ;ERASE
* ;SETL $1*0
* i RUN RFQC
* ;FEED
* ;BEEP
* i L PROCEDURE RFQUAL IS DONE. 3
«•
ERASE
ERASE
SETL $1
RUN RFQC
FEED
BEEP
-------
Source file for RFQC ( Page 1) L-3
C RFQC. FR
C "RESPONSE FACTOR QUALITY CONTROL" FOR EVALUATION OF MULTIPLE
C RESPONSE FACTOR VALUES CONTAINED IN RESPONSE LISTS.
C WRITTEN BY OJLOGSON AND BAHUGHES, MARCH 1980
C LAST REVISION NOV 1780 BAH
C USEPA NEIC BOX 55227 DENVER, CO. 80225 303-234-4661
PARAMETER TTO=10, TTI=10, LPT=2, DSK=1
PARAMETER LEN1=22, MAXQ1=50
PARAMETER LENH=84, MAXQ2=150
INTEGER
1 IS<2,MAXQ2),
1 JQCLEN1), JFILEU1),
1 IREPOdS, MAXQ2),
1 DFSW,DFSW1,DFILEi SFILE
REAL
1 REPO<3, MAXQ2)
COMMON /CDESC/ LDESC<11), LDESC1(11)
COMMON /CHEAD/ NAME(35), FMASS, 5MAS3, IU1, IU2,
1 LNAMER, LNUMR,NAMER(35), FMASSR, SMASSR, IU3, IU4
COMMON /CQUAN/IDAYi IRUN,RET,METH(2), AREA, HIT,
1 AMNT,RETR,METHR(2), AREAR, HITR, AMNTR
EQUIVALENCE
-------
Source File for RFQC (Page 2) L-4
DATA LDESC/"D<0>", 0, 1, 6*0, "RL", O/
IBUF=0
C ACCESS *. LL FILE IN CURRENT MSDS VARIABLES AND READ ENTRIES.
DO 10 1=1,11
10 JFILEd >=DFILE
IF + ID
602 N2=N2/10
-------
Source File for RFQC (Page 3) L_5
C ACCESS . RL DATA FILES
JC=0
SUM=0. 0
SUMSQ=0. 0
IE=34K
WRITE = IS(1, I)
IREPOU8, I) = IS(2, I)
GOTO 400
300 MASS=FMASS+SMASS
MASS=(MASS+1)/2
IREPO<16,I)=MASS ;QUANTITATION MASS
IREPO(17,I)=IS(1,I) ;LIBRARY NAME.
IREPOC18,I)=IS(2,I) iLIBRARY ENTRY NUMBER
REPOU, I)=SUM/JC i AVERAGE RESPONSE FACTOR.
REPO(2, I)=SQRT(ABS(SUMSQ-SUMtt#2. O/JC)/(JC-1))
iSTD DEVIATION.
REPO<3,I)=REF ,LAST ENTRY TO RESPONSE LIST=-2
IREPOC17, I) = IS(1, I)
IREPOU8, I) = IB(2, I)
1000 CONTINUE
-------
Source file for RFQC (Page 4) L-6
CALL OPLPTdCH, $8800)
C WRITE REPORT HEADER.
CALL GETTIdYR, IMO, IDAY, IHR, IMIN, ISEC, '51170, IX, IX, IX, IX, IX, IX)
1170 IYR=IYR-IYR/100*100
WRITEdCH, 118O) ")
5000 CALL FMCLSdCH, $8800)
6000 CALL LOADITC'EXEC")
8800 WRITE (TTO,8810) IE, IEE
8810 FORMAT<" IDOS ERROR"/
1 " OPERATION "013" CODE "016)
GOTO 6000
END
-------
Input file for RFQC L~7
C INPUT FILE RFQC.IN, USE TO LOAD RFQC.RD . D
C +IN RFQC.IN EXECUTES THE FILE. 3
GL
L/F CMAIN+MFLIB+RFQC+MEMLM+FMRD+FMCLS+OPLPT+FMQPN+FMPOS-HSHFT+TIMER
M/TU
S/F 1: RFQC. MS, CAREA: . END
E
-------
L-8
Typical output for RFQUAL
RESPONSE LIST SUMMARY FDR ENTRIES IN LIBRARYLIST: PPPH ll/ 6/80
NAME
ISA D10-PHENANTHRENE
21 2,4,6-TRICHLOROPHENOL
22 4-CHLORO-3-METHYLPHENOL
24 2-CHLOROPHENOL
31 2,4-DICHLOROPHENOL
34 2,4-DIMETHYLPHENOL
37 2-NITROPHENOL
58 4-NITROPHENOL
59 2,4-DINITROPHENOL
60 4,6-DINITRO-O-CRESOL
64 PENTACHLOROPHENOL
65A PHENOL
ISA DS-NAPHTHALENE <135)
LIBtt
RESPONSE FACTORS
M/E AVG STDDEV CV7. RESP
PP, 133
PP, 21
PP, 22
PP, 24
PP, 31
PP, 34
PP, 57
PP, 58
PP, 59
PP, 60
PP, 64
PP, 65
PP, 135
183
196
142
123
162
122
139
139
154
198
266
94
136
1. 000
0. 201
0. 343
O. 511
O. 416
0. 334
0. 267
0. 056
0. 022
O. 056
0. 062
0. 594
1. 279
0. 002
0. 057
0. 046
0. O76
0. 070
0. 054
0. 054
0. 017
0. 004
0. OO4
0. 002
0. 138
0. 167
0. 2
28. 4
13. 6
14. 8
16. 9
16. 2
20. 5
30. 6
19. 0
8. 2
4. 8
23. 3
13. 1
1. 000
0. 213
0. 324
O. 442
0. 473
0. 253
0. 267
0. 050
0. 017
0. 061
0. 058
0. 435
1. 128
CV7.=COEFFICIENT OF VARIATION (STDDEV* 100/AVG).
NA=NOT ENOUGH DATA.
XS=MORE THAN 5O DATA POINTS.
RESP=CURRENT RESPONSE FACTOR.
*#=OUTSIDE OF CONTROL LIMITS.
-------
APPENDIX M
Operation of Procedure EVALSP
Procedure EVALSP
-------
Operation of Procedure EVALSP M-l
>EVALSP,, LIBRARYLIST is the command that activates the procedure.
This procedure prints a copy of the mass spectrum of each library entry
listed in the library list. The procedure facilitates the compilation
of standard compound reference spectras.
-------
Procedure EVALSP M_2
TRACE OF PROCEDURE EVALSP
*• ERASE
t i I PROCEDURE EVALSP 3
* ,C WRITTEN 10/2E/79 BY D A HUGHLS, 3
* ; [ US EPA - NEIC 303--23 I ACTIVATE THE PROCEDURE 3
* i C THE LIBRARYLIST IS S10RED IN *3 3
* i C 3
* i C 3
•» ; SETL 43
* ;EDLL
EVAI.S1
*
*• , C PART OF EVALSP \6ET LIBRARY ENTRY, COPYX 3
* ; GETL
* ;LIBR31ttlOO
-------
APPENDIX N
Operation of Procedure EVALLB
Procedure EVALLB
-------
Operation of Procedure EVALLB N-l
>EVALLB,,LIBRARYLIST is the command that initiates the procedure.
This procedure prints a copy of the library parameters and the mass/
intensity data of each compound referenced in the library list. The
procedure facilitates the compilation of standard compound reference
mass/intensity data in tabular form.
-------
Procedure EVALLB N-2
TRACE OF PROCEDURE EVALLB
*• ERASE
+- ; L PROCEDURE EVALLD 3
* ;C WRITTEN 01/II/SO BAH D
* , C US EPA - NEIC 3O3-23'i-'1661 3
* ; C j
* ; C THIS PROCEDURE COPIES THE LIBRARY PARAMETERS OF EACH 3
* , L COMPOUND REFERENCED IN THE LIHRARY LIST 3
* : C -j
* .C SET ANY OPERATING DATAFILE (N * 1, CALFILE IN 'L2 3
* , L 3
* ;C EVALLB. , LIBF
LOOP
BEEP
KEEP
BEEP
ERASE
-------
APPENDIX 0
Operation of Procedure Disk
Procedure Disk
Source File for Disk
Input File for Disk
Typical Output from Disk
-------
Operation of Procedure Disk 0-1
>DISKir (i.e., DISK #5 where 5 is the number assigned to the disk pack)
executes this procedure. One must also input the unit number of the disk
drive where the disk pack is loaded.
This procedure prints a report of the filename type stored on the disk pack
and disk drive unit referenced in the execution statements. The report
indicates the date and time the procedure DISK was executed and the space
available on the disk pack at that time. The information written under the
headings, "Filename", "Date", "Length" is the information stored in MSDS
procedure FILE. The information written for each filename under the head-
ing "Sample Description" is the information entered in ACQUIRE/accounting
mode in the slot SAMPLE.
-------
Procedure Disk 0-2
TRACE OF PROCEDURE DISK
* SET3 *t99, ERASE,
*• ; C PROCEDURE DISK 3
* j C WRITTEN BY OJ LOGSDON FEE, 19SO 3
*• ; C US EPA-NEIC 303-234-4661 3
* ;C 3
* ; C ::DISKtt EXECUTES THIS PROCEDURE. '. IE, ";DISKit5) D
* ;C TIME MUST BE SET. 3
* ;C INPUT THE UNIT NUMBER WHERE THIS DISK RESIDES 3
* , C TYPE. SET3 ttO OR SET3 =82
RUN LOG
FEED
BEEP
QUIT
TRACE OF DISK1 ABORTED.
ERASE
BEEP
BEEP
BEEP
-------
Source File for DISK (Page 1) °"3
C DATA FILE LOG(PRINTOUT FOR I NCOS SYSTEM
C WRITTEN 2/16/80 BY OJLOGBDON EPA/NEIC 303-234-4661
C THIS PROGRAM RUNS IN MSDS AND OUTPUTS DATA FILE
C INFORMATION FOR FILES IN THE CURRENT MSDS NAI1ELIST
PARAMETER TTO=10
PARAMETER MAXN=100 ;MAXN IS MAXIMUM NO. OF FILES
INTEGER IS(11,MAXN),JFILE(11,2)
EQUIVALENCE
1 (IP1, ITEMP(4> ),
1 (IP2, ITEMP(5»i
1 (JFILE, IAREA)
COMMON /CAREA/ I AREA(2000) ;LEAVE DATA AREA ALONE
INTEGER
1 INST(3), SAMPLEO2), DATE<4), RUNTIME,ANALIST<4),
1 FORMULA(IO),ICONDITIONS(32),SUBMITTED<4),ACCOUNT(4),
1 NCALIB(11),NDATAF(ll),
1 DFSW,DFSW1,DFILE,SFILE,
1 HIMASS, SCNFCN,THRESHOLD,
1 SAMP INT,BASE,HIREF, UPSCAN
COMMON /CMAIN/
1 NPROG,DFSW,DFSW1,ITEMP(15),
1 DFILE(12,6),SFILE(11, 4),
1 INSTDO), IREFTABLE(ll),
1 IADD1, IADD2, ISUB1, ISUB2, ISUD3, ISUB4,
1 JADD1,LIBRNAME, LIBRNUMD, IDUF,
1 ISCN(45),lACQ(lOO),IDAT(45)
EQUIVALENCE
1 (ITEMP1,ITEMP),
1 (ITEMP14, ITEMPU4)),
1 (ITEMP15,ITEMP(15))
-------
Source File for DISK (Page 2)
0-4
l
1
l
1
1
1
1
1
1
l
1
1
1
1
l
1
1
1
1
1
1
1
1
1
l
1
l
l
1
l
l
1
1
1
1
1
1
1
1
FOR SCAN PARAMETERS
EQUIVALENCE
(NDATAF, ISCN(l) ),
,
(BOTTOMHDLD,ISCN(20)),
(SCNFCN,ISCN(22>),
(IACCVOL,ISCN(23)),
(ITCON,ISCN<24)>,
(JADCS,ISCN(25))i
(NPT, ISCN(26) ),
(JIOND,I5CN(27)),
(NSAMP,ISCN(2S)>,
(UPSCAN,ISCN(29)),
(INST, ISCN(30>),
(RESOLUTION, ISCN(33»,
(THRESHOLD, ISCNO5M,
(MRATE,ISCN<36)),
(SAMPINT,ISCN<37)),
(MAREA, ISCN(3B»,
(MINWIDTH, ISCN(39»,
(MINFW, ISCN(40»,
(IDSLN, ISCN(41»,
(ISAT,ISCNC42)),
(ITRLR,ISCN(43)),
(MZERO, ISCIM(44>>,
ORIG DATA FILE NAME
LOW MASS FOR SCAN
HI MASS FOR SCAN
UPSCAN TIME (IN SECS)
DOWNSCAN TIME (IN SECS)
HOLD TIME AT TOP (SECS)
HOLD TIME AT BOTTOM (SECS)
SCAN FUNCTION FOR ACQUISITION SCAN
ACCELERATING VOLTAGE
ACQUISITION CONTROL WORD
ADC SAMPLING INT (MU-SECS)
HARDWARE ADD COUNT
INTENSITY/ION
SOFTWARE ADD COUNT
ACQUISITION DIRECTION (-1=UP,0=DOWN)
INSTRUMENT NAME (6 CHARS)
RESOLUTION OR PEAK WIDTH
A/D THRESHOLD
MASTER RATE
HARWARE SAMPLING INTERVAL (MU-SECS)
MINIMUM AREA
MINIMUM PEAK WIDTH
MINIMUM FRAGMENT WIDTH AS 7. OF SAMP/PEAK
BASELINE TO SUBTRACT
SATURATED VALUE
SCAN TRAILER DESCRIPTION
FOR ACQUISITION PARAMETERS
EQUIVALENCE
(DATE,IACQ(1)),
(RUNTIME,IACQ<5)),
(NSCANS,IACQ(6)),
(MSCANS,IACQ(7)),
(WEIGHT,IACQ(B)),
(SAMPLE,lACQ(lO)),
(ICONDITIONS,IACQ(42)),
(SUBMITTED,IACQ(74)),
(ANAL 1ST, IACQ(7B.)),
(ACCOUNT,IACQ(B2)),
(FORMULA,IACQ(B6>)
iDATE OF ACQUISITION
;TIME ACQU STARTED (AS H*100 + M)
;NUMBER OF SCANS
• NUMBER OF 1ST SCAN WITH DATA
;ACCOUNTING QUESTIONS
-------
Source File for DISK (Page 3)
0-5
FOR ACCUMULTED INFO.
EQUIVALENCE
1 (MINAREA, IDAT(l)),
1 (MERGE, IDAT<2>),
1 (lATOLi IDAT(3)),
1 >-
1 (IDEFi IDAT(6)>,
1 (INDCT, IDAT<8>),
1 (ICUCT/IDAT(9)),
1 (IBKCT,IDAT(IO)),
1 (SCNRATIO, IDAT<11)),
1 (JSAMPINT.IDAT<25)>,
1 ,
1 (LOWREF,IDAT<2B)>/
1 (HIREF, IDAK29)),
1 (NUMREF, IDATOOM,
1 (JSCAN, IDAK31)),
1 (NCALIB, IDAT(32»,
1 (DASE, IDAT(43) ),
1 (ITOT,IDATC44)),
1 (LASTPEAK,IDAT<45))
JMINAREA AFTER READ
; MERGE TO AS 7. OF RES
;ALIGN TOL (ADD AND SUBTR)
;MAX PEAKS TO READ IN
/MASS DEF AT 100 AMU IN MMU
/NOISE REJ FOR ENHA
;TAIL REJ FOR ENHA
;MAX BACKGROUND INTERVAL FOR ENHA
;MULT BACK BY A FACTOR OF IN ADD
;CALI SAMPINT
;CALIBRATION RATE
; CALI ACC VOL
;LOW REF MASS, CALIB DATA
;HIGH REF MASS
;COUNT OF REF PEAKS KNOWN
;CALI SCAN tt
;CALIBRATION TALBLE NAME
;BASE INDEX/ COMPUTED VALUES
;TOT ION
;PEAK COUNT
-------
Source File for DISK (Page d) 0-6
WRITE(TTO) "DATA FILE LOG PRINTING"
C OPEN AND READ THE CURRENT MSDS NAMELIST
DO 10 1=1,11
10 JFILECI, 1)=DFILE(I, 1)
CALL FMOPN(JFILE, ICH,$8000, IEE)
IE=40K
CALL FMRDUSi ICH, 11*MAXN,$20, IEE)
IEE=0
20 CALL FMCLSdCH, $21)
21 IF (IEE.GT.0) GOTO 8000
IC=(11*MAXN+IEE)/11
IDUF=0
C OPEN THE PRINTER AND OUTPUT DATE AND UNIT HEADERS
C DISC PACK NO. IS IN !1 AND UNIT NO. IS IN !3
CALL OPLPTtKCH, $9000)
CALL GETTI (IYR, IMO, IDAY, IHR, IMIN. ISEC, $4O, IX, IX, IX, IX, IX, IX)
4O IYR=IYR-IYR/10O*100
WRITE(KCH,50)IADD1,JADD1, IMO, IDAY, IYR, IHR, IMIN, ISEC
50 FORMAT
-------
Source File for DISK (Page 5)
C CLOSE THE PRINTER AND WRITE OUT FF
1200 WRITEMCH, 15OO)
1500 FORMAT (" «C14>")
CALL FMCLS(KCHi $8000)
C RETURN TO MSDS
7000 CALL LOADITC'EXEC")
C ERROR RETURNS FOR I/O AND PRINTER
8000 WRITE(TTO,8001) IE, IEE
8001 FORMATC" IDOS ERROR"/
1 " DPERATION-'OID" CODE"OI6)
GOTO 7000
9000 WRITEtTTO, 9001)
9001 FORMATC1 PRINTER BUSY OR NOT READY")
GOTO 7000
END
0-7
-------
Input File for DISK 0-8
C INPUT FILE LOG IN , USE TO LOAD LOG RD 'J
Gl.
L/F CNATN+MFLID-i-LOG+Fr-'.DPN-+-FMr-.'D-<-r-l''1CLS+DPLPTf-GT&CN<-TTIvtER+ACQSPC
M/TU
S/F 1.LOG MS,CAREA- . END
{£
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Typical Output from DISK
0-9
Appendix 04. Typical Output from DISK
I NCOS DISC PACI\ NO 6 CURRENTLY ON UNIT NO 2
348 SECTORS AVAILABLE OF 9792 TOTAL
DATE
5/27/SO
16 55 53
FILENAME
02401ACUU T:
C2401ACSA TI
324O1ACSP TI
j24O2ACSA TI
024O3ACSA TI
o2404ACSA TI
62405ACSA1 TI
C24Q6ACSA TI
024XXACDL TI
C0428A CT
C042BA TI
C0429A CT
C0429A TI
CO430B CT
CO"30D TI
DFTPP430 TI
DFTPPJ237 TI
DFTPPJ23S TI
DFTPPJ245 TI
PP1A1AJ239 TI
PP1A1AJ246 TI
PP1A2A430 TI
SU201A TI
SU201A430 TI
DATE LENGTH SAMPLE DESCRIPTION
04/29/30- 6OO OZ4-O1 ACID EXT DUPLICATE 1007.IML IS3A1A 40NG/UL 2UL
O4/29/BO 60O O24-O1 ACID EXT ORIG WATER SAMPLE I53A1A 4ONG/UL 2UL
04/29/BO 600 624-O1 ACID SPIKE W SM1O1A 1 ML. 10OX1ML 1S3A1A 1ONG/UL 2UL
O4/2S/BO 633 624-O3 ACID SAMPLE 1OOV.IML IS3rMA 4ONS/UL 2UL
O4/29/BO 60O 624-O3 ACID EXT WATER SAMPLE IS3A1A 40NG/UL 1OOMHL 2UL
04/29/80 600 624-O4 ACID EXT 100V./1ML IS3A1A 40NC/UL 2UL SU2O1A 300NG/UL
04/30/80 600 624-05 ACID REPEAT RUN 10O7.1ML
O4/30/BO 610 624-O6 ACID WATER SAMPLE 10O'/./lML IS3A1A 40NC/UL 2UL
04/2S/BO 611 624 ACID METHOD BLANK W/SU2O1A ADDED 100,300NC/UL IS3A1A 4ONG/UL
04/23/80 1 DFTPP 100NG
04/28/80 3 DF1PP 100NG
04/29/80 1 0
04/29/80 3 0
04/30/30 1 0
04/30/30 3 0
04/30/80 156 DFTPP SONG
04/2B/BO 224 DFTPP 1OONG
04/28/80 173 DFTPP 1OONG
04/29/80 173 0
04/2B/80 612 PP1A1A WITH IS3A1A 4ONG/UL 2UL
04/29/80 653 PP1A1A WIS3A1A 4ONP/UL 2UL
04/30/80 600 PP1A2A WITH IS3A1A 4ONG/UL 2UL
04/29/BO 6OO SU201A WIS3A1A 40NG/UL 3OONG/UL A, A, A TRI F
04/30/QO 60O SURROfMTE SPIKE 100,300 W IS3A1A 40NG/UL 2UL
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