-------
                        LWRPRT   REV 48  4/16/84

PROJECT:
SAMPLE  ID.  BIG 37
AIR VOL 50 00000  DATE REC'D.            DATE  RUN:  O4/10/B4  DATA FILE  84II27B


NO      COMPOUND
ION  SCAN  DET LIM   NORM  PUR  FIT   R-   F/P    R/P     AMOUNT    CONC    AMOUNT/
            (NO      RRT  ITY       FIT                 (NO    (UG/M3)   DET LIM

  1     434.-64-0        PERFLUOROTOLUENE  (INT STD)
217   444     1.25   J.QO  846  929  850  1.10   1.00     212.44  0.OO47S   16* 609


  2     348-32-7        1-FLUORO-2-IODO  BENZENE  (INT.  STD.)
222  13*2     1.60   0.98  959  993  959  1 04   1.00     252  66  0. OOS55   157 427


  3     71-55-6         BENZENE
 78   477     0.09   1.00  992  999  992  l.Ol   1.00     118  16  0 00286  1294 B«b


  4     1076-43-3       HEXADEUTEROBENZENE (SPIKE)
               NOT FOUND

  5      108-88-3        METHYLBENZENE
 91   661     0 05   0.99  966  995  966  1 03   1 00     117  69  0 00285  2198 440


  6     2037-26-3       OCTADEUTEROMETHYLBENZENE (SPIKE)
               NOT FOUND

  7     95-47-6         1,2-DIMETHYLBENZENE
106   972     0 04   0 98  938  990  944  1.06   1.01     118  51  0 00287  26o4 750


  B     108-67-8       1-3.S-TRIMETHYLBENZENE
               NOT FOUND

  9     100-41-4        ETHYLBENZENE
 91   889     0 04   0 98  965 1000  965  1.04  .4. OO     120.82  0. OO292  3016 920


 10     100-42-5        ETHENYLBENZENE
104   960     0. 05   0 98  970  996  97O  1. 03   1. 00     125  51  0. OO301  2754 20C


 11     98-82-8        (1-METHYLETHYL) BENZENE
               NOT FOUND


                                 (continued)




                 Figure 5.   Example of quantitation report.
                                      22

-------
                                 Figure  5  (continued)
                                                        AMOUNT     CONC     AMOUNT/
                                                          (NO    (UG/M3)    DET LIM
NO      COMPOUND
ION  SCAN  DET LIM   NORM  PUR  FIT   R-   F/P    R/P
            (NO      RRT  ITY       FIT

 12     104-51-8       BUTYLBENZENE
               NOT FOUND

 13     99-87-6        l-METHYL-4-
-------
     Peak identification:      peak %-width g 5 scans, purity £ 200,
                              fit 2 700.

     Peak selection:           the scan list is partitioned in order of
                              increasing distance from the center of
                              the scan window, except for isomer groups.

     The automated procedure  begins  by attempting to locate the two inter-
nal  standards,  PFT and fluoro-2-iodobenzene  (FIB).   If  the  early eluting
standard, PFT,  is  not  located a warning message  is  printed and the proce-
dure  is  terminated.    If  only  the  late eluting  internal standard  is  not
found,  the  procedure  uses  the  scan  number  calculated  from the  library
retention time for this standard as a default value.

     Alternatively, the operator  may specify  scan numbers for the internal
standards  and  then  initiate  the remainder  of  the automated  procedure.

     The procedure cycles  through the compounds in the library list attempt-
ing to locate  each compound in turn.  The center scan of the search window
is calculated by the  following algorithm:

                                                  a>"(Lx - Lj|)/(Lb - Lft)
If L S L S L then:
a x b
Else if L < L then:
x a
Else (l_x > Lb):
Cx - Ta * (Tb ' T,
C = T + L - L
x a x a
C = T. f L - L
x b x b
where:    T = experimentally determined retention time

          L = retention time from the GC/MS spectral library

          C = calculated retention time

          a references the early eluting internal standard

          b references the late eluting internal standard

          x references the target compound

     For  isomer  groups, the  above  calculation  is  performed for  both  the
earliest and the latest eluting members of the group.

     If one  or more peaks are  identified in the search  for  a  target com-
pound, the resulting scan list is partitioned to order the scans in increas-
ing distance from the center of the search window.   The mass spectra in the
partitioned  list  are sequentially  compared  to  the  library entry  for  the
target compound in  order to obtain the mass weighted purity, fit and rfit.
The following ratio ranges are tested.

          Fit/purity     > 0.99, < 1.30

          Rf it/purity    > 0.99, < 1.05
     If rfit/purity passes  but  fit/purity  exceeds  1.29 the  spectrum  is
enhanced,   reprocessed  through the  library comparison, and  tested against
the above criteria.

                                    24
-------
     If the  mass  spectrum at the  peak  maximum passes either of  the  above
tests, the  procedure  attempts to  quantify the  peak.   If the target  Is  a
single compound,  only the first peak  to pass the qualitative criteria  is
processed further.  If the target is an isomer group,  all  peaks  detected  by
the search are  processed  through  the qualitative filters  and all  that pass
these filters are quantified.

     If no  peaks  are found by the search or pass through  the  qualitative
filters,  a "not found" entry  is placed in the report.

     NOTE:   The normalized relative retention time criteria, nrrt = (T /T )
                                                                      X  Q
            (L /L ) > 0.95, < 1.05,  used in an earlier version  of this SOP
              X  cl
            (EMSL/RTP-SOP-EMD-014)  has been  superseded  by the narrower re-

            tention time windows  used in LOOK9.

     The failure  of a peak to satisfy these  criteria  does  not  necessarily
prove the absence  of  the  compound in the sample.  Interfering compounds  or
low  levels  of the compound of interest  may cause the test  values  to fall
outside of the  acceptance range.   It is also possible to  obtain acceptable
values for fit/purity and rfit/purity,  but have a questionable  identifica- -
tion.  If the absence of a particular compound is of crucial importance and
the  OS  procedure fails to locate  the compound, or for any compound  which
has a  fit,  purity,  or rfit less  than 700, manual inspection of the data by
a  person  skilled  in  the interpretation  of GC/MS  data  is  necessary for
confirmation.

     Peak quantification.  The  procedure attempts to  quantify  peaks  which
have been qualitatively identified.  Quantification is based on  integration
of the extracted  ion  current  profile (EICP)  of  a quantisation  mass or ion
for the compound.  This mass  has  been previously selected for each compound
based on  its  spectral uniqueness,  intensity, and  lack  of potential inter-
ferences from  known coeluting compounds.  Currently used masses are listed
in  Table  1.   The  EICP is  computer constructed and integrated  under the
following constraints:

          Scan window:             ± 30  scans from the qualitatively iden-
                                   tified scan-
          Baseline:                determined over a ± 20 scan window and
                                   subtracted from the profile

          EICP peak criteria:       £ 5 consecutive scans with height > 10 x
                                   noise

          Peak top:                must  be the maximum over a ± 3 scan range
                                   and lie within ± 2 scans of the maximum
                                   of the qualitative peak
          Integration end point:    the intercept of the peak and a  line 5 x
                                   noise above the baseline

      For those peaks  which pass the  integration  criteria the compound name,
quantitation  mass,  scan number  at peak  maximum,  retention  time,  and inte-
gated peak area are entered in the quantitation  report.
                                     25
-------
     Reduction  of  quantitation  data.   Conversion  of the  integrated  peak
areas from  the  quantitation  report into weight and  concentration  units is
accompli shed-by the  PAB/EMD/EMSL/RTP program LWQUANE.  The weight of  each
compound found  is  calculated  from the peak area  via a quadratic equation.
Coefficients  for the  quadratic  are  derived  for each  compound  by  least
squares fit  of  the data in its  response  list  (cf.  3.4.5).   Any quantities
less than the  limit  of detection, in excess of the maximum of the calibra-
tion  curve,  or  above  the  upper  limit  of the  calibration range  are  not
reported as numerical values.

     Calculation of  weight from  peak  area is  accomplished by  assuming  a
convex curve and applying the equation:


          x = (- b + sqrt[b*b - 4c(a - y)])/ 2c

where:
          x = weight in ng

          y = peak area
          a,b,c = coefficients of the quadratic equation in order of
                  increasing powers of x                                   ^

     From these data the limit of detection is also obtained.   It is defined
     as:

          1 = a + 3.3 s

where:
          1 = limit of detection for the compound

          a = intercept from the quadratic equation

          s = standard deviation of the lowest concentration measurements

     Calculation of concentration is via the equation:

          m = 1000 * x / v

where:
          m = concentration of the compound in ug per cubic meter

          v - volume of air sampled in cubic meters.

3.4.3 Automated Procedure Software

     In addition  to  the  standard MSDS  software  (Version 3.1  01/79 Rev C)
provided with  the  OS,  the  LOOK9 procedures listed  in  Appendix  D,  and  the
supplemental procedures  listed in Appendix E,  the following  files must be
stored on one  of the OS discs.  The # in the "Q#" designations is a number
referencing  a  particular instrument and  data system,  for  which retention
and response parameters are uniquely determined.
                                    26
-------
Filename

LIBRARYQ0.LX

LIBRARYQ*.LS
LIBRARYQC.LX
LIBRARYQC.LS
QC.LL
MEPR.MS
Rev 29
1/19/84

RESP.MS

MATH.MS
Rev 45
5/30/84
LWRPRT.MS
Rev 50
5/02/84
LWQUANE.MS
Rev 106
4/16/84
                        Contents

Two  files which  together  constitute  the target  compound
library.   Contains the  EPA/NBS  mass spectra,  experimentally
determined retention  time, and  quantitation  mass  for each
compound.

A  library list of  LIBRARYQ* entries  in the  sequence used
for output.  The  first  and second entries must be the early
and late eluting internal standards, respectively.  Next are
entries  for  compounds which  are analyzed on  an individual
basis.   This group  is terminated by a  reference to library
entry number 1.  The remaining entries are paired references
to the earliest and latest eluting members of isomer groups.
The library name of the latter entry in each pair is used in
the reports.

Library  files  identical to LIBRARYQ#  except  for references
to the Internal standard.   Used to maintain quality control
response lists.

Library  list  pointing   to  the  LIBRARYQC  entries  for  the
internal   standards and  compounds used in the daily calibra-
tion quality control analyses.

A  PAB/EMD/EMSL/RTP  program which creates  method and proce-
dure  files  from  an  argument   string  and STAT variables.
Version of  RESP  taken from a  later  (6/80)  release of MSDS.

A PAB/EMD/EMSL/RTP  program which is used to perform various
calculations  and tests crucial  to the  operation  of LOOK9.
These include the interpolation of retention times and test-
ing  of qualitative  criteria.   (Listing provided  in Appen-
dix G.)

A PAB/EMD/EMSL/RTP program which writes the qualitative por-
tion of a  report file on  the  disk.   The file is created as
"datafilename.QR."    LWQUANE   merges  quantitative  results
into the  .QR file.    LWRPRT also  reports  the information in
the QR  file in several different formats.  The QR files are
suitable for archival storage  of reduced data and for trans-
mission of  data  to other computer systems via magnetic tape.

PAB/EMD/EMSL/RTP version  of the Finnigan QUAN program, per-
forms  many  of the functions of  QUAN  and some functions not
available  with  QUAN,  also formats  the  output differently.
This  program  appends the  quantitative  information  to the
report file.   (List  provided in Appendix F.)
                                    27
-------
Filename                               Contents

RLQC.MS        PAB/EMD/EMSL program which performs quality control analyses
Rev 29         on response  lists,- including  the generation of quality con-
3/21/84        trol  charts and summary reports.

GROB.MS        PAB/EMD/EMSL program which performs resolution, peak assyme-
Rev 32         try  factor,   and  acidity/basicity  calculations  on  CHR0.99
6/84           files obtained from  GC/MS analyses of Grob capillary column
               test mixtures.

LIBRARYXX.LS   A  single  entry   library  which  contains  the  compound  "NO
LIBRARYXX.LX   LIBRARY MATCH."  Used by the SEEK procedures.

LIBRARYGR.LS   Data system specific library for the Grob mixture compounds.
LIBRARYGR.LX

GR.LL          Library  list  which points  to the  LIBRARYGR  entries  in the
               sequence required by GROB.PR.

3.4.4 Operational Procedures for LOOK9

     The automated  data processing  routine  may be  initiated  for either a
single data  file or for  a  series  of data files.  With  the  procedures and
the appropriate  data and calibration  table  files stored on one of  the OS
discs  and  the  OS operating  under  MSDS,  the  steps  to  initiate automatic
processing of a single file are:

          A.    Enter the data filename into STAT variable $1.

          B.    Enter the calibration filename into STAT variable $2.

          C.    Set  library   list,  STAT variable  6,  to  Q#  where #  is  the
number of the instrument in use.

          D.    Enter the command sequence "LOOK9;LOOK9R."

     To  permit operator  definition of  the  internal standard  scan  number
execute 3.4.4, A through C, then follow these steps:

          E.    Enter  the  command  "LOOK9X"   and  respond to  the  program
prompts.

          F.    Enter the command "LOOK9R" to  generate the report.

     To process a series of data files:

          G.    Create a NAMELIST of the desired files.

          H.    Enter the NAMELIST filename in STAT variable $5 and set STAT
variable !5 to 0.
                                    28
-------
          I.    Execute 3.4.4 B and C.

          J.    Enter the command sequence "LOOK9L;  SETN;  LOOK9V."
                      •
     To  process  a  series  of  data files  with  operator defined  internal
standard scan numbers:

          K.    Execute 3.4.4 F, G, B,  and C.

          L.    Create  a scan   list  "LOOKSTDSX. SL"  with  two entries  per
namelist entry.   The entries  should  be  PFT scan for  first  namelist file,
FIB scan for first namelist file, etc.

          M.    Enter the command sequence "LOOK9Y;SETN;LOOK9V."

     To process a data file for quality control purposes:

          N.    Execute 3.4.4 A and B.

          0.    Enter the command "LOOK9Q."*

    *NOTE:    LOOK9Q  uses QC.LL and LIBRARYQC.   It  temporarily prefixes the
            data filename with  a "Q."   The .QL file generated by this pro-
            cedure will have a "Q" prefixed to the normal filename.

3.4.5 Calibration

     Prior to  initiating a  calibration  all old RL's  referencing  the tar-
get compound library and  the  quality control  library,  LIBRARYQC,  must be
deleted.  A  response list  (RL) file is  prepared  for each of the compounds
of interest  using  mixtures  of authentic samples of the compounds at multi-
ple  concentration  levels.   Preparation of  the  calibration mixtures  is
described in EMSL/RTP-SOP-EMO-011 and -019.   If a  static  dilution bottle
(SOB) is employed,  three bottles of differing  composition must  be used to
obtain  the   lowest  levels.   Each calibration  mixture  should contain the
internal standards.  Figures  6 and 7 display  the  large  range of quantita-
tion available by  withdrawals  of various sizes  from a single SOB.  Over a
three-day period  a  minimum of one analysis per concentration level per day
is performed.  Data  are acquired as directed in Section 3.3.6.

     The  calibration files  are  processed  as  directed   in  Section 3.4.4,
except  that  in  step C, a library  list  referencing only those compounds in
the calibration mixture is used.

     The quantitation  lists  (QL) obtained through LOOK9 are converted into
RL's from which the  calibration curves are obtained.  The procedures listed
in Appendix  E are used  to facilitate the necessary editing and file manipu-
lation.

     First,  the QL's  are  edited to  delete  any  erroneous  entries.   Any
compounds missed  by the  automated procedure  are  located and entered into
the  appropriate  lists.  The  procedure  LWSEAR  is  used  to  insure  that the

                                    29
-------
quantitation parallels that  used  by the automated procedure, LOOK9.   If an
Individual  compound  at  a  particular  concentration  level  falls  the  F/P
criteria and if concentration levels above and below pass the F/P criteria,
then  it  is valid  to  manually extract  the area  for  the missing  data and
append this value to the QL file (cf.  Section 3.4.5).

     The  first  entry  in  all  QL files must be an entry  for  PFT  with area.
If it  is  not  LWQUANE  will  not insert data from the QL  into  the RL  files.
If necessary,  lower concentrations of PFT are integrated using the "manual"
integration commands under CHRO.   Since only the mid-range concentration of
PFT is actually  used  for quality control  purposes, this interference with
the limit of detection calculation is not significant.

     Response  lists are  generated from  the corrected QL's.   If  a  namelist
containing  the  data files to  be  processed is created,  then  LWMKRL  may be
used to automatically  append entries  to the  appropriate RL's.   LWRLDP may
then be used  to  create hard copies of  the retention  times and calibration
curves produced by the RL data.  These graphs should be carefully inspected
and any  obvious mistakes  corrected.   Further editing  of the RL  files is
necessary  to  terminate the  upper end of  the calibration  curve  within the
linear range  and to  eliminate flyers  attributable  to  bad  injections  and
"not found" entries at the lower end of the curve.

     If most of  the compounds in a QL  generate  data  points beyond the two
sigma boundaries of the  calibration curve, that  injection  may be  regarded
as a  flyer.   All  points  from that sample may be deleted from the RL's.   It
is not  valid  to  eliminate individual  entries on this  basis while leaving
others from the same sample.

     For each RL,  starting with the lowest concentration level,  delete all
entries  for each  concentration  level  until  a  level  is reached  at which
there is at least one  non-zero entry.

     The calibration curves  used  by the quantitation program result from a
least squares fit  to  a quadratic equation.  With some compounds  a point is
reached at  the  upper  end of the  calibration  range  where the curve becomes
decidedly  non-linear.   Although  LWQUANE will not quantify  data  beyond the
maximum of the  quadratic  curve,  the  curve should be  terminated before it
enters the  non-linear  region.   This may be done by visually inspecting the
RL plots  and  arbitrarily  choosing  a  termination point  or  by applying the
following equation:

          m =  [-25*(b  + 2*c*500) -b]/(2*b)

where:

          b &  c - coefficients from the quadratic equation

          m =  maximum  concentration considered valid
The equation  sets  the  cutoff at a concentration where the slope  has degen-
erated to  25% of its  value at 500  ng,  an amount at which  the curves have
                                    30
-------
experimentally been found to  be  linear.   Either by inspection or by calcu-
lation, all  entries  in  the  RL corresponding  to amounts in  excess  of the
cutoff value are deleted from the RL.

     Finally,  the  data  in  the RL's are  used to  update the  absolute and
relative retention times in  LIBRARYQl to the average values obtained during
calibration.  LWRTUP is used to automate this process.   For those compounds
which are  included in  isomer groups,  the individual RL's are inspected for
similarity.   Either  the  most representative  RL  may  be  assigned  to the
library entry for the latest eluting compound, or the RL's may be combined.
A library entry is created in LIBRARYQ* with a compound name indicating the
compounds  in  the group, and  the  group RL is associated  with this library
entry.

     During the  calibration  process  the data base  for  future quality con-
trol  is  also generated.  This requires a second  user  library,  LIBRARYQC,
and  a  library list, QC,  which points  to those  entries  in  LIBRARYQC which
are  used   for  quality  control.   Note that  under  this  specification each
instrument's quality control samples must be processed on that instrument's
DS and a dual acquisition OS setup is prohibited.

     Those  calibration  samples at the  50-ul  level  and  the  quality control
samples (cf.  4.3.1)  acquired  during  the calibration  period are processed
using  LOOK9Q as described  in Section  3.4.4 N  and 0.    This  represents  a
second processing  for  the 50-ul  calibration samples.  For this process the
base command  in  LOOK9  (e.g.,  "83,2,84" in  LOOK9P.PR in Appendix D) should
be  deleted.   When the  calibration is  complete  the base command should be
replaced and specify the last  date of the calibration process.  The quality
control response lists, QC#####.RL  should  contain  at  least 10  entries to
provide reasonable  statistics.   If  this  is  not the case,  incorporate the
next successive  quality control  samples until this minimum  is reached, and
update the  base data in  LOOK9Q accordingly.

3.4.6 Calibration Data  Processing Procedures

     To search for and  quantify a specific compound:

           A.   Enter the data  filename into STAT variable list position $1.

           8.   Enter the calibration filename into  STAT variable $2.

           C.   Set the  library specifier, STAT variable 4, to the appropri-
ate  library and  library entry  number.

           D.   Enter the command  "LWSEAR".

           E.   Position the display by  means of  the  "D" command  so that
only the target  compound  is  labeled if it is  found.

               1.   If  the  target compound  is found enter the command "E".

               2.   If  the compound is not found enter  "control-Z" followed
                    by  "Z".
                                    31
-------
     To append quantitation data to a RL:

          F.   Repeat 3.4.6 A and B.

          G.   Enter the QL filename in STAT variable $8.

          H.   Enter the  commands  "QUAN(E);RUN LWQUANE(I;D;M-l;>j,k,-l;E)"
where "j" and  "k"  are  the numbers  of  the first and last QL  entries to be
appended to RL's.

     To append the  quantitation data from a  series  of files to the appro-
priate RL's:

          I.   Create a  name list of  the files whose  QL's  are  to be pro-
cessed.   Enter the name!1st filename in STAT variable $5.

          J.   Enter the command "LWMKRL".

     To hardcopy a  series of RL's, and  the  retention  time  and calibration
curves generated from them:

          K.   Enter the  filename  of a library list containing the  library
entries whose  RL's are to be  processed  in STAT variable  $6  and set STAT
variable !6 to 0.

          L.   Enter the command "LWRLDP".

     To  update  the library  retention  time and  relative   retention  time
entries for a series of compounds:

          M.   Enter the  filename  of a library list containing the  library
entries to  be  updated  in  STAT  variable  $6  and set STAT variable  !6 to 0.

          N.   Enter the command "LWRTUP".

     To move  PFT into  the first position  in a QL  from a  later position:

          0.   Enter EDQL data file, TEMP .

          P.   Delete all  entries but PFT.

          Q.   Enter the commands "W;I".

          R.   Delete the PFT entry.

          S.   Enter the commands "A;E".

          T.   Rename TEMP.QL to the data filename by:
               "EDQL TEMP, data file (W;E)."
                                    32
-------
                              TABLE 1

COMPOUNDS  IDENTIFIED  AND  QUANTIFIED BY AUTOMATED  GC/MS DS  PROCEDURE
                   WITH TYPICAL DETECTION LIMITS
          COMPOUND
QUANTITATION
  MASS (m/z)
DETECTION LIMITS
      (ng)
perfluorotoluene (internal standard)
l-fluoro-2-iodo benzene (int. std.)
benzene
methyl benzene
1,2- dimethyl benzene
1,3, 5- trimethyl benzene
ethyl benzene
ethenyl benzene
(1-methyl ethyl) benzene
butyl benzene
1-methyl -4- (1-methyl ethyl ) benzene
chlorobenzene
bromobenzene
1,2-di chlorobenzene
1-ethenyl -4-chl orobenzene
tri chl oromethane
tetrachl oromethane
bromochl oromethane
bromotri chl oromethane
di bromomethane
tri bromome thane
1,1-di chl oroethane
1,2-di chl oroethane
1,1, 1-tri chl oroethane
1 , 1 ,2- tri chl oroethane
1,1,1, 2- tetrachl oroethane
1,1,2, 2-tetrachl oroethane
pentachl oroethane
217
222
78
91
106
120
91
104
105
91
119
112
156
146
138
83
82
130
163
174
171
63
62
99
85
131
83
167
0.3
1.6
2.6
2.0
0.5
2.5
1.6
1.7
1.1
0.7
4.0
1.7
14.1
12.4
2.0
2.7
2.1
2.1
1.6
4.5
8.5
5.7
3.8
1.7
2.1
0.9
6.5
1.8
                            (continued)
                                33
-------
              TABLE 1 (continued)
COMPOUND
QUANTITATION
 MASS (m/z)
DETECTION LIMITS
      (ng)
1,1-dichloroethene
trichloroethene
tetrachl oroethene
bromoethane
1,2-dibromoethane
1-chl oropropane
2-chloropropane
1,2-dichl oropropane
1,3-dichl oropropane
1, 2, 3- trichl oropropane
l-bromo-3-chl oropropane
3-chloro-l-propene
1,2-dibromopropane
2-chlorobutane
1 , 3-di chl orobutane
1-4-di chl orobutane
2-3-di chl orobutane
l,4-dichloro-2-butane(cis)
3 ,4-di chl oro-1-butane
tetrahydrofuran
1,4-dioxane
1-chl oro-2 , 3-epoxypropane
2-chl oroethoxyethene
benzaldehyde
1-pheny 1 ethanone
benzonitrile
ISOMER GROUPS
1,3- & OR 1,4-dimethylbenzene
1,2- & OR 1,3-dichlorobenzene
2- & OR 3- & OR 4-chloro-l-methyl benzene
96
132
166
108
107
42
43
63
76
75
158
41
121
57
55
55
90
75
75
72
88
57
63
77
105
103

106
146
126
16.9
0.8
2.6
7.8
3.3
1.7
3.4
4.0
9.6
34.7
1.6
1.6
14.4
3.5
0.5
8.2
5.1
21.9
6.5
1.2
3.9
18.1
18.2
5.9
2.9
1.3

0.5
1.3
0.5
                      34
-------
             CALIBRATION SAMPLE SIZES FROM A SDB INJECTED WITH
                   6 MICROLITERS OF LIQUID PER COMPOUND
COMPOUND

2-CHLOROPROPANE
1,1-DICHLOROETHENE
BROMOETHANE
1-CHLOROPROPANE
BROMOCHLOROMETHANE
TRICHLOROETHANE
TETRAHYDROFURAN
PERFLUOROTOLUENE
1,2-DICHLOROETHANE
1,1,1-TRICHLOROETHANE
BENZENE
TETRACHLOROMETHANE
DIBROMOMETHANE
1,2-DICHLOROPROPANE
TRICHLOROETHENE
1,1,2-TRICHLOROETHANE
2,3-DICHLOROBUTANE
1,3-DICHLOROBENZENE
1,3-CHLOROMETHYLBENZENE
1,3-DIMETHYLBENZENE
VOLUME
10
25
OF VAPOR
50
ALIQUOT (MICROLITERS)
100
250
500
750
(NANOGRAMS DELIVERED)
25
35
42
26
57
43
26
48
36
38
25
46
71
33
42
41
32
37
31
25
62
87
105
64
143
107
64
119
89
96
63
114
178
83
105
103
80
93
77
62
124
174
210
128
286
214
128
239
178
192
126
229
356
166
210
206
160
185
154
124
247
348
420
256
572
429
255
477
355
384
253
458
712
332
420
412
320
370
308
248
618
870
1050
640
1430
1287
638
1192
888
960
632
1145
1780
830
1050
1030
800
926
770
621
1236
1740
2100
1280
2860
2574
1275
2385
1775
1920
1265
2290
3560
1660
2100
2060
1600
1851
1540
1242
1860
2610
3150
192^
4290
3210
1920
3570
2670
2880
1890
3435
5340
2490
3150
3090
2400
2776
2310
1863
                                (continued)
        Figure 6.  Calibration sample sizes from an SDB injected with
                   6 ul of liquid per compound.  Nanograms delivered.
                                    35
-------
                           Figure 6 (continued)
COMPOUND

BROMOTRICHLOROMETHANE
METHYLBENZENE
1,3-DICHLOROPROPANE
1,2-DIBROMOETHANE
TETRACHLOROETHENE
CHLOROBENZENE
1,2-DIBROMOPROPANE
ETHYLBENZENE
TRIBROMOMETHANE
ETHENYLBENZENE
1,2-DIMETHYLBENZENE
1,1,2.2-TETRACHLOROETHANE
BROMOBENZENE
BENZALDEHYDE
PENTACHLOROETHANE
l-BROMO-3-CHLOROPROPANE
l-FLUORO-2-IODOBENZENE
VOLUME
10
25
OF VAPOR ALIQUOT (MICROLITERS)
50
100
250
500
750
(NANOGRAMS DELIVERED)
58
25
34
63
47
32
56
25
83
26
13
46
43
30
48
42
55
144
62
86
157
116
80
139
62
208
65
63
114
108
75
121
106
137
289
125
171
313
233
159
278
125
415
130
127
228
215
150
242
212
273
578
249
342
626
466
318
556
249
830
261
253
456
430
300
483
424
547
1445
623
855
1565
1165
795
1390
623
2075
652
633
1140
1075
750
1208
1060
1366
2890
1245
1716
3130
2330
1590
2780
1245
4150
1305
1265
2280
2150
1500
2415
2120
2733
4335
1875
2565
4695
3495,
2385
4170
1875
6225
1950
1905
3420
3225
2250
3630
3180
4100
                                    36
-------
     CALIBRATION SAMPLE SIZES FROM A  SDB  INJECTED WITH
           4 MICROLITERS OF LIQUID PER COMPOUND
                               VOLUME OF VAPOR ALIQUOT  (MICROLITERS)
                                10       25     50   100    250
                                        (NANOGRAMS DELIVERED)
COMPOUND

1,3,5-TRIMETHYLBENZENE
1-METHYLETHYL BENZENE
BUTYL BENZENE
l-METHYL-4-(1-METHYLETHYL) BENZENE
1,4-DICHLOROBENZENE
l-ETHENYL-4-CHLOROBENZENE
1,1-DICHLOROETHANE
1,1,1,2-TETRACHLOROETHANE
1,2,3-TRICHLOROPROPANE
3-CHLORO-l-PROPENE
2-CHLOROBUTANE
1,3-DICHLOROBUTANE
1,4-DICHLOROBUTANE
1.4-DICHLORO-2-BUTENE (cis)
3,4-DICHLORO-l-BUTENE
1,4-DIOXANE
1-CHLORO-2.3-EPOXYPROPANE
2-CHLOROETHOXYETHENE
1-PHENYLETHANONE
BENZONITRILE
1,2-DICHLOROBENZENE
1,4-CHLOROMETHYLBENZENE
1,2-CHLOROMETHYLBENZENE
1,4-DIMETHYLBENZENE
l-FLUORO-2-IODOBENZENE
PERFLUOROTOLUENE
Figure 7.   Calibration sample sizes from a SDB injected with
           4 ul  of liquid per compound.   Nanograms delivered.
500
17
17
16
16
24
22
23
30
27
18
17
'21
22
23
22
27
23
20
20
19
25
20
21
17
36
32
41
41
41
41
59
55
56
74
67
45
42
53
55
57
55
68
57
50
49
48
63
51
52
42
91
80
83
83
82
82
119
111
113
148
133
90
84
107
109
114
110
136
113
100
99
97
125
102
104
83
182
159
166
166
165
165
238
221
225
295
266
180
167
214
219
228
220
272
227
201
197
194
250
204
208
166
364
318
414
414
412
412
594
553
564
738
665
450
418
535
547
569
551
681
567
502
493
484
626
512
519
416
911
795
828
828
824
824
1189
1107
1127
1476
13 Si"
900
836
1069
1093
1138
1102
1361
1133
1004
987
968
1251
1025
1037
832
1822
1590
                             37
-------
                                 SECTION 4

                             QUALITY ASSURANCE


4.1  INSTRUMENT TUNING AND STANDARDIZATION

     Refer to  sections  3.3.3  and 3.3.4.  These procedures serve to monitor
ion-source performance  character1?sties  over time.   Permanent  records  of
this information  are  maintained in the  laboratory.   Criteria  presented  in
sections  3.3.3  and 3.3.4 were  derived  from performance  histories  of mass
spectrometers located in EMSL/RTP.

4.2  CALIBRATION FOR QUANTITATIVE ANALYSIS

     Refer  to  quantitative  analysis  calibration procedures   in  section
3.4.6.    If  quantitative  responses in  area counts  of the  daily  external
standard  mixture  fall  outside   control  limits or show a  seven-day  trend
above  or below  the established  mean on the  control chart,  the  original
calibration curve must  be checked.   Standards from an SDB must be injected
at a minimum  of three concentration  levels, roughly  spanning  the  range of
the calibration  curve.    If any value  generated  by  the  calibration  check
deviates  by  more than  ±  30%  from that  predicted  by  the  original  calibra-
tion,  a new calibration must be performed.

                                  CAUTION

          Each mass spectrometer source must be individually
          calibrated.   Replacement of source parts or elec-
          tron multipliers may necessitate recalibration.

4.3  DAILY QA CHECK AND ANALYTICAL RUN SEQUENCE

4.3.1 External Standard Mixture

     An  SDB  is  prepared as  described in EMSL/RTP-SOP-EMD-011 and -019.  It
contains  all  compounds  listed in Figure 6.   One 50-ul injection is made at
the beginning  of  each day and  serves to check  mass spectrometer quantita-
tive response.  This data file is processed by LOOK9Q as described in 3.4.4
N  and  0  to  generate  the quality  control summary  report.   If an  operator
error  biases  the  results of the  quantitation,   the  data entries  in the
QC#####.RL's  must  be  deleted and the  quality  control  injection repeated.
Retention times  are greatly  influenced by  cryofocusing  technique.   On  an
intermittent  basis,  where the  cause  can be traced  to an operator error,
retention time  errors may be ignored,  but  the reason  should  be logged  by
the operator at  run  time.   Frequent  retention   time  control  or  warning

                                    38
-------
messages indicate a system failure and cannot be ignored.   Errors resulting
in "WARNING" or  "OUT  OF CONTROL" messages in  the  summary report should be
verified by display of the appropriate control  charts using RLQC.  The dis-
play options available  under  RLQC are detailed in the OS file EXPLRLQC.OS.
A listing of this  file  precedes the FORTRAN listing of RLQC in Appendix K.

     Unexplainable  retention  time  failures  require  recalibration  of  the
retention times  for all  target compounds.   Failure of peak  area criteria
requires a detailed test described under 4.2.  The following statistics are
typical  for  the  summation of  total nanograms  derived  from  the external
standard analysis over a 36-day period at EMSL/RTP.

                         N                  = 27

                         Spike level        =  6738 ng

                         Mean response      =  6517 ng

                         Standard deviation = ± 325 ng

                         % RSO              = ± 4%

4.3.2 Grob Mixture
                                                                           •
     One Grob-type  mixture is directly injected every other day as a check
of  gas  chromatographic  column  performance.   Initially  this mixture  was
spiked  by  flash vaporization  onto  Tenax cartridges,  however,  it was felt
that the results generated by this procedure were being biased by the Tenax
cartridge and did not accurately reflect column performance.  The procedure
was changed to correct this deficiency.   The new procedure involves prepar-
ing  an equimolar mixture  containing the following  compounds in methanol.
The dilution factor in methanol is 1 part in 1800.

                         1    Ethyl benzene

                         2    0-Xylene

                         3    Acetophenone

                         4    2-Nonanone

                         5    Dimethylani1ine
                         6    Dimethyl phenol
     From this  solution a 10 M! liquid syringe  is filled to the 1 pi mark
and  the plunger depressed.  The volume remaining  in the needle  is directly
injected into  the  GC.   The quantitative portion of the Grob cited in EMSL/
RTP-SOP-EMD-014, February  28,  1983,  Revision 1,  has been dropped from use.

     Qualitative GC column performance check

     Data manipulations  to obtain performance measures are defined in A-D.

          A.    Resolution:  (2dW)/(Wl + W2) = * 2.5
                 dW = difference in  retention times between
                      ethyl benzene and 0-xylene
                 Wl and W2 =  average width of the  peaks
                      measured  at the base

                                     39
-------
          B.    % Peak asymmetry factor (PAF):
                 % PAF = 100 X B/F
                 70 < (% PAF for acetophenone) < 120
                 70 < (% PAF for 2-nonanone)   < 120
                 B = area of back half of peak
                 F = area of front half of peak measured
                     at 10% above baseline

          C.    Acidity test (AT):
                 AT   = PAWB/PAA = 1.0 ± 10%
                 PAWB = Peak area for dimethyl aniline
                 PAA  = Peak area for acetophenone

          D.    Basicity test (BT):
                 BT   = PAWA/PAA = 1.0 ± 10%
                 PAWA = Peak area for dimethylphenol
                 PAA  = Peak area for acetophenone

     The limits presented  above for the acidity and basicity tests may not
be obtainable  in  commercially available WCOT columns.   Care  must be exer-
cised  if  attempting to  run acidic or basic  components  on columns falling..
outside the stated limits.

     These calculations  are performed automatically by the procedure GROB.
PR (cf. Appendix M).  To operate this procedure:

          A.    Enter the data filename into STAT variable $1.

          B.    Enter the calibration filename into STAT variable $2.

          C.    Enter the command "GROB".

                                  CAUTION

          Limits are two standard deviations above and below
          the mean.  Subsequent data must fall within the
          control  limits.  If a seven-day trend above or below
          the mean appears or the points begin to fall outside
          the control limits, the calibration is checked as
          described in Section 4.2.  Data are stored on tape
          and may be used to replot the chart whenever new
          data are added.

4.3.3 Perfluorotoluene (PFT) and Fluoro-2-iodobenzene (FIB) Internal Spike

     Each sample  cartridge  is  quantitatively spiked with 100 ul  of (PFT)
and  (FIB)  taken from  a  6  ul  static dilution bottle.  PFT serves to check
the efficiency  of  material  transfer.   The following statistics were gener-
ated from data  during  analyses performed over a 36-day period at EMSL/RTP.
                                    40
-------
                         N                  = 254
                         Spike level         = 477 ng (PFT)

                         Mean response .     = 467 ng
                         Standard deviation = ±40 ng
                         % RSO              = ±8%

Responses to  (FIB)  were  not checked.  Response  to the  PFT  spike  must be
consistent within ± 20%.

4.3.4 Tenax Blank Cartridge Check

     One unused  Tenax cartridge  (not a  field blank) should  be  run during
each  analytical  study  as a check  on cartridge  background  contribution.

4.4  CORRECTIVE ACTIONS

4.4.1 Failure of External Standard Mixture to Meet Criteria

     A.   Repeat injection.

     B.   Check SOB and syringe.

     C.   Check septum.

     D.   Check system for leaks.

     E.   Check temperature  zones.

     F.   Check  electron  multiplier  (pages  1-42 and 1-43  of the Finnigan
Maintenance Manual).

     G.   Check  continuity of lens leads (pages 4-12 to  4-13 of the Finni-
gan 4000 Operator's Manual).

     H.   Call service representative.

4.4.2 Failure to Meet Grob Mixture Criteria for Column Performance

     A.   Repeat injection.

     B.   Check  for leaks.

     C.   Check  temperature  zones.

     0.   Replace column.
                                    41
-------
4.4.3 Failure to Respond to Expected Level to PFT Internal Standard

     A.   Direct injection of PFT from SDB.

     B.   Check system for leaks.

     C.   Check heated zones.

     D.   Check multiplier.

     E.   Call service representative.

4.5  DATA AND RECORD KEEPING

4.5.1 Sample Logbook

     The following information is recorded in the sample logbook:

          A.   File name.

          B.   Sample description.

          C.   Mode of sample introduction.

          D.   Name of analyst.

          E.   Comments.

          F.   Date of analysis.

          G.   Data storage information (tape or disk #).

4.5.2 Tape Logbook

     The  following information  is  recorded  in  a computer  tape logbook:

          A.   Tape #.

          B.   Tape file #.

          C.   Sample file name.

4.5.3 Standardization Logbook

     This book contains printouts of all instrument standardization tables.

4.5.4 Service and Maintenance Logbook

     This book contains  dated records of all service  and maintenance per-
formed on the mass spectrometers and data systems.
                                    42
-------
4.5.5 Quality Control  Charts

     The following parameters  should  be maintained in the  form  of quality
control charts on.each instrument:

          A.    External Standard (summation of total nanograms).

          B.    (PFT)  Internal Standard (nanograms).

          C.    Grob parameters.

4.6  ROUTINE MAINTENANCE

     Each day the  entire  system is checked for  leaks.   The ion source and
rods are  cleaned, and  the  cooling system and the data-system  filters are
changed as required to maintain optimum instrument performance.   The proce-
dure for  changing the  data system filter  is given in  Section  3.5 of the
Incos Data System Service Manual.   The procedures for changing the cooling-
system filter and  cleaning  the ion source and rods are given in the Finni-
gan 4000 Operator's Manual on the following pages:

          Changing cooling system filter     pages 4-40 to 4-41
          Cleaning ion source                pages 4-6  to 4-16
          Cleaning rods                      pages 4-17 to 4-20

     The vacuum-pump  oil  is changed as required.   For  this procedure, see
pages  1-39  to 1-41 of the  Finnigan 4000 Maintenance  Manual.   After every
loss of vacuum  due to power failure or routine  maintenance, the system is
baked  out,   the  RF  is retuned,  and  the resolution  and  sensitivity are
adjusted to  the  manufacturer's specifications.   These procedures are given
in the Finnigan 4000 Operator's Manual on the following pages:

          RF tuning                          pages 4-26 to 4-27
          Resolution and sensitivity         pages 4-27 to 4-34
          Bakeout                            pages 4-40

4.7  TROUBLESHOOTING

     The  thermal  desorption  unit  purge  is  monitored  by  a  rotameter.   A
decrease  in  the  flow  may indicate  a  leak in  the  unit, which must be  found
and  corrected.   In EI/DIR  mode with  no  calibration gas  or sample in the
source, the  manifold   pressure is  approximately  3.8  x  10-6  Torr.   An in-
crease  in this  pressure  may  indicate  a  leak in  the  vacuum system.  This
must be  found and corrected.  A substantial  decrease  in manifold pressure
may  indicate a  septum leak.   The septum must be changed.  Complete  loss of
mass  spectrometer sensitivity indicates an open  or shorted filament.  The
procedure  for replacing  a  filament is  given on  pages  4-6  to  4-16 of the
Operator's  Manual.  A gradual loss of  mass  spectrometer sensitivity  indi-
cates  either a  dirty  source and rods  or  a dirty  electron multiplier.  The
procedure for cleaning and/or  replacing the electron multiplier  is given on
pages  4-20  to 4-24 of the  Operator's Manual.  Flashing  digital  readouts on
the  mass  spectrometer console indicate loss  of  vacuum in the source.  The

                                    43
-------
procedure for evacuating the source is given on page 3-42 of the Operator's
Manual.
                                    44
-------
                                 SECTION 5

                           SUPPLEMENTAL PROGRAMS
5.1  QUALITATIVE SURVEY

5.1.1 Principle and Applicability

     To provide a  qualitative  survey of unknown compounds  eluted from the
Tenax cartridges a  procedural  language program, SEEK1, has been developed.
The  differences  between  LOOKS and  SEEK1 are  notable, especially  in the
manner In which peaks are located.   The restrictions placed on the qualita-
tive  Identification  of compound by  SEEK1 parallel as  closely as possible,
those used by  LOOKS.   However, the results obtained via this  procedure are'
much more tenuous  than those obtained with LOOKS due to the absence of the
additional chromatographic criteria.

     SEEK1,   like  LOOKS,  generates a  QR  file.   In  order to  prevent the
possible  destruction  of a  LOOKS  generated QR file SEEK1  first appends an
"S"  prefix  to  the sample TI and  TX  files.  The procedure  develops  a scan
list of significant  Mass  spectra in the GC/MS  data file using the Biller-
Biemann type peak finding algorithm of the MSDS MAP program.  The following
restrictions are applied to the search:

          Mass range:                   35-320 m/z
          Minimum Intensity:            256 counts
          Range for local  maxima:        ± 2 scans
          Minimum peaks/scan:           3
          Noise rejection:              3 standard deviations

     The  mass  spectra referenced  by  the  scan  11st are  then  individually
enhanced and subjected to a forward library search against the NBS-EPA Mass
Spectral  Library stored in  the OS.  The best  fit  from this search is sub-
jected to the  same fit/purity  and rfit/purity tests  as are used in LOOK9.
If the  library  comparison passes  these tests the  scan number, qualitative
parameters,  and library entry  name are passed to a .QR file.   If no satis-
factory library match  can be found the scan number and a "not found" entry
are  passed  to  the  QR  file.   When all  entries  in the  scan list have been
searched  against  the  library  a  report is  hardcopied.   The original  data
filename  1s  then  restored, leaving a  QR  file with an  "S"  prefixed  to the
original filename.

     An example  of SEEK1  output  is  presented  in  Figure 8.   A listing of
SEEK1  1s  provided in  Appendix H.   In  addition to the standard MSDS pro-
grams,  SEEK1  requires several  of  the programs  described  in  3.4.3  and
LIBRARYXX whose  first  and  only  entry has  the  name  "NO  LIBRARY  MATCH."

                                    45
-------
                     U.  S.  ENVIRONMENTAL PROTECTION AGENCY
                          EHSL/EMD/PAB.  RTP.  NC 27711

        The following list presents  tht  results of a qualitative analysis of
   vapor phase organic*  which  have  been  trapped on Tenax  CC and subsequently
   thermally desorbed and  analyzed  by combined gas chromatography/ mass
   spectrometry (CC/MS).

        The identifications are produced by an automated  data processing
   routine  in which  CC peaks are located by a modified  Biller-Biemann
   algorithm  The centroid mats spectrum from each peak it background corrected
   and tested against the  data system's  library of standard spectra by vector
   comparison method*.  The only compounds which this procedure can test for
   identity are those which have a  molecular weight less  than 321 and whose
   mass spectra are  contained  in the EPA/NIH data base  supported by
   Finnigan/INCOS USDS Rev.  3. 1,  3/79 159409 mast spectra).

        Each identification  must have a "fit" of at least 70O (99? is a
   perfect  match)  If more than one  library spectrum passes this criterion,  the
   entry with the largest  fit  is chosen.  The CAS number,  name,  and vector
   comparison parameters purity,  fit,  and rfit are reported for the entry  The
   ratios fit/punty (F/P) and rfit/purity.  (F/P) are then calculated  If these
   ratios fall outside ranges  which  have been found to  be acceptable under much
   more rigorous conditions it it noted  in the report.  Failure of R/P should be
   interpreted as a  misidentification, failure of F/P may result from either
   mi s identificat ion or  from interference by a coeluting  compound

        While precautions  have been taken to insure that  identifications
   made by  this procedure  are reasonable,  in the absence  of additional evidence
   the presence of the listed  compounds  mutt be regarded  as presumptive but not
   confirmed.  Misidentification between  chemical itomert  it possible
        Identification by  this method does not distinguish between artifacts
   *t"i atmospheric constituents.
        Failure of this procedure to identify a compound  does not prove the
   absence  of that compound as as atmospheric constituent.


                        LWRPRT   REV 48  4/16/84

PPO.'SCT
SAMPLE ID  BIG 37
AIR VOL.90 00000  DATE REC'D            DATE RUN  04/10/84  DATA FILE  84II27E


NO      COMF OUND
     SCAN  PUR  FIT   R-   F/P   R/P
           1TY       FIT  '

  1         75-2
-------
                                  CAUTION

          The disclaimer header printed by SEEK1 Is Intended to
          prevent misinterpretation of the report; 1t should not
          be Ignored!

5.1.2 SEEK1 Operating Procedures

     The qualitative  identification  routine may be  Initiated  for  either a
single data  file or for a  series  of data files.  With  the  procedures and
the appropriate  data and calibration  table files stored on one of the OS
discs  and  the  DS operating  under MSDS, the  steps  to  Initiate  automatic
processing of a single file are:

          A.    Enter the data filename into STAT variable $1.

          B.    Enter the calibration filename into STAT variable $2.

          C.    Enter the command "SEEK1".

     To process a series of data files:

          D.    Enter the calibration filename Into STAT variable $2.

          E.    Create a NAMELIST of the desired files.

          F.    Enter the NAMELIST filename in STAT variable $5 and set STAT
variable ! 5 to 0.

          G.    Enter the command "SEEK1L".
                                    47
-------
                                REFERENCES
1.   Mlllard, B. J.  1979.   "Quantitative Mass Spectroscopy," Hcyden & Son,
     Ltd., London.

2.   Paul, W. ,  Reinard,  H. ,  and vonZahn, U.  1958.  "Quadrupole Mass Filter
     Theory." Z. Physic, Vol. 152, p. 143.

3.   Sokolow,  S. ,  Karnofsky,  J. ,  and Gustafson,  P., 1978.  "The Finnigan
     Library  Search Program."   Finnigan  Application Report  2,  pp  1-45.
                                     48
-------
                                      APPENDIX A

                              Listing of Procedure  ZERO

                        C ZERO. PR  3
SCANO9; 650; 1. 99, , , 0. OS)
SET2 TENAX. CT, ACOU/0 0: ZERO
-------
         WAIT
             »ao
f
«r

          C
                                  Listing
of procedure TXSTNO
                 ERASE
                 rKo  CH.FIT PR  3                      so
-------
                               APPENDIX C


                      Listing of Procedure TXACQU

                        C TXACQU PR 3
SCAN (33. 320; 0. 80; ; ; 0. 05)
ACQU
MAP/C 
-------
                                    APPENDIX D

                           Listing of Procedure LOOK9
CLUODPROC80 OS 6/6/84
                         PROCEDURE LOOK, 9
AN WSDS MACRO PROCEDURE TO QUALITATIVELY IDENTIFY TARGET COMPOUNDS
IN A GC/MS DATA SET AND QUANTIFY THOSE WHICH PASS CRITERIA FOR AN
ACCEPTABLE QUALITATIVE IDENTIFICATION.
LOCK* SUPERCEDES LOOK 4.  LOOK7.  It LOOKS.


 WRITTEN BY:      LYNN H.  WRI6HT * DANIEL J.  DRISCOLL
                 EWSL/EMD/PAB  MO-78
                 U.S.  ENVIRONMENTAL PROTECTION AGENCY
                 RESEARCH TRIANGLE PARK. NC  27711


                 COMMERCIAL (919>-541-293i OR  -2*38
                 FTS             429-2931 OR  -2*38


 LWOOPROC90 OS IS A TEXT FILE IN THE FORMAT REQUIRED BY
THE INCOS TEXT EDITOR (GE) MACRO "PRLOAO". WHICH IS APPENDED TO
THE £ND OF THE PILE.
 TO -.ENERATE THE  LOOK9  PR FILES ENTER GE FROM IDOS WITH THE
 •€>LWDOP30C90 OSWALT MODE>CALT MODE:-
THEN POSITION THE  CURSOR THE AT START OF THE LINE WHICH BEGINS
WITH " U2»"  & ENTER HXAQA.   THESE MAY BE INSERTED IN TEXT WITH GE BY
THE COMMAND "27i:ALT MODEXALT MODEJ".

USE OF STAT VARIABLES
3
10       USED TO SET UP INT STDS.
 USED AS A TARGET CMPO STATUS FLAG IN LOCK9E.  VALUES OF
 STATIC **E TESTED IN LWRPRT TO CAUSE VARIOUS CONDITION
 -ESSASES TO 3E PRINTED.   NEGATIVE VALUES INDICATE THAT THE
 PEAK FAILED VARIOUS QUALITATIVE TESTS.   POSITIVE VALUES
 PASSED THE OUAL TESTS.   THE VALUES OF STATIC ARE CHOSEN SO
 THAT THE ABSOLUTE VALUE OF THE NUMBER WILL HAVE SPECIFIC BITS
 SET FOR VARIOUS CONDITIONS.

 -1*3S4          RT BEYOND FILE LIMITS  (BIT  14)
 -5192           SEAR DID NOT FIND ANY PEAKS  (BIT  13)
 : -32. ^O PEAK FOUND BUT FAILED QUAL CRITERA
 acDiTivE        -32     FAILED RET TIME 
                 -16     FAILED R/P (BIT 4>
                 -8      FAILED LOW F/P  
                 -4      FAILED HIGH F/P (BIT 2)
                 -2      1 OR MORE MASSES SATURATED  (BIT 1)
                 -1      ENHANCED (BIT 0)
 : -0     PEAK FOUND. PASSED QUAL CRITERA
 ADDITIVE        1       REQUIRED ENHANCEMENT TO PASS F/P
                 2       1 OR MORE MASSES SATURATED
                 4       PEAK INTEGRATED


                                          52
-------
                               APPENDIX D (continued)
11       ARC  IN  INT STDS  ROUTINE,  LOOK95,  LOCK9T,  V 1ST PART Of L.OOK9C
12M3    DEFINE  SEARCH  WINDOW
13-19    ARGUMENTS RETURNED BY SEAR,  L1BR,  ETC.

USE OF LWMATH STORAGE
1        RET TIME OF 1ST  INT STD (SI)
2                    2ND          
5        RATIO (S2-S1)/(L2-L1>
6        TEMPORARY SCRATCH
7        SATURATED MASS FLAG
8        SCRATCH IN LOOK9I
9-32     NOT USED

TEMPORARY PROCEDURES &  METHODS CREATED BY LOOK?
LOCKT1           SEART1
LCOKT2           MEPRT1
LOCKT3           HATHT1,  MATHT2,  MATHT3
3


                        C LOOK9. PR LOCATE INT STDS V PROCESS DATA FILE:
ERASE,IF !21C EXIT IF NO  DATA FILE 3
RUN MEPR (l.SEART I i \, D-100. 100; \ C  CLEAR   MATH STORAGE FILE 3
RUN LWRPRT(OE)  C START A NEW REPORT  3
RUN PEPRU. MATHT1; \; Rl; T'; 56/ R3s -i -i li 1; R3; •> R6, R4; -i -; C, R2< R2; +i T\: \. W, E>
RUN MEPR(I;MATHT2; \, 100 > 
RUN MEPR( li MATHT3: \; R6, ! 19) «i . Si *. *16< ' 16. Xi C; B100, 104, -16; 0; -16> X, C; *; R7, 4-; \.
£ END LOOK9A. PR  3
                                          53
-------
                              APPENDIX D (continued)
                        C LOOK9X. PR  PROCESS DATA FILE WITH
 OPERATOR ENTRY OF INT STO SCAN NUMBERS  3
ERASE, IF !2U EXIT IF NO DATA FILE 3
SETS LOOKSTDS
EDSL  <-;C ENTER "PFT SCAN »i FIB SCAN »>W;E 3
LOCK9A
LOOK9C
RETU
C END LOOK9X. PR 3


                        C LOOK9L. PR  PROCESS FILES  IN . NL VIA LOOK9
OETN
LOOK*
LOOP
RETU
C END LQOK9L. PR 3


                        t LOOK9Y. PR  PROCESS A NAME LIST OF FILES
USING INT STD SCAN NUMBERS FROM LOOKSTDSX 3
CETN
LOOK9Z
LOOP
RETU
C END LOOK9Y. PR 3
                        C LOOK9Z. PR  3
EP-ASEi IF !21C EXIT IF NO DATA FILE  3
SETS LOOKSTDSX  <9. »S, <9
SETS,  SET10  IliCETSC RETRIEVE 2  SCAN ft'S LINKED TO NL  3
EDSL LCOKSTDS(-. '10;  '1,W;E)C « TRANSFER TO LOOKSTDS  3
LOOK9A
LOOK9C
RETU
t END LOOK92. PR  3
                                          54
-------
                                        APPENDIX D  (continued)
                                 C LOOK90. PR  3
         RUN MEPR< Ii MEPRTli C3; \( FILE; \; C3; \> fi \» C3 \i R/N i \; C3i Wj E>
         RUN FlEPRd 'iLOOKTli tTli «li \i , Q; \; »li \i i R/N i \; • !; \j . TX> Qi \; «1> \; ; E; \;P; Ui E)
         RUN flEPR < I '»LOOKT3i \iSETl Q; \i #1; \j . TI j \;W; E)
         RUN MEPRU'iLOOKT2;tTli \i Q; \i*li\i . TI. i \i»li \; i R/N Qi \; »1» S» . TX/ > Si »li \i i E; \; f
         FILE(K/N RLOC 99; E)
         EDNL LOOKTEMPC-. «4, «6, »8i •!, W; E)C  SAVE  CURRENT FILENAMES 3
         LOOKT1   t PROTECT CALIBRATION DATA  BY  RENAMING DATA FILE 3
         LOCXT3
         SETL QC
         SET4 QC
         LOOK9
         SETL
 --:       LOOK9P
*       FILES (C/N RLQC1. 99, M ;E)
 *       LOOKT2   t RESTORE ORIGINAL DATA FILENAME 3
         SETN; 5ETN. SETA »1        C RETRIEVE  ORIGINAL FILENAMES 3
         CETN. SETA •!
         •JETNi SETS »i
         CETN
         C END LOOK9Q. PR 3


                                 C LOOK9V. PR  PRINT A ML OF REPORTS J
         GETN
         SETO *l
         LOCK9R
         LOOP
         RETU
         C END LOOK9V  PR 3


                                 C LOOK9S PR  LOOK FOR AN INT.  STD  3
         LOOK9T
         SET 1C ONLY IF NO SCAN FOUND 3
         LCOK9N
         RETU
         C END LOOK9S. PR 3


                                 t LOOK9T. PR  A  SUB PR OF LOOK9S 3
         CETL
         RUN  f1A7H(T'.T\, »l.«lli 100; -; »12; 200i *i »ia WiE)
         LOOK9H
         IF  '27 t  CONT IF ANYTHING FOUND 3
         t PARTITION THE . SL 3
         EDSL LOOKTEHP1.LOOKTEMP2 (-! 12, 79i - ! 13. 79, Wi I< -> I. 24. -> 12. 9Oi -! 13. 90. A, I; -'I,
         SETS LOOKTEMP2
         LOOK9F
         IF  !10«3C CHECK THIS ONE 3
         LOOK9N
         SETliC FOUND  A SCAN.  NO NEED FOR LIB SCAN 3
         RETU LOOK9S
         C END LOOK9T  PR 3
                                                   55
-------
                               APPENDIX D (continued)
                         C LOOK9C. PR  MAIN  ROUTINE OF LOOK 3
SETS LOOKSTDS; IF  *27,»1;IF  »3. !27C MUST HAVE 2 STDS 3
SET10  !6C !6 SHOULD -2  IF FROM LOOK9,  0 IF FROM LOOK9X 3
SETL;CETL; SETS; CETSC RETREIVE 1ST IMT  STD 3
RUN MATHC STORE TIMES  IN MATH 3
SETS.CETLC 2ND INT STD  3
RUN HATH(P>T;S2;Rl;-»T';S4;R3i-j/>S9;KiE)C STORE TIMES. CALC * STORE RATIO 3
SETL !10
PRIN/L  C  CREATE SEARTl. ME FOR CMPD SEARCH 3
LOCX9D
LOCK*I C NOW DO THE ISOMERS 3
SDSL LOOKSTDS.LOOKSTDS  <-.U.EU TRY  TO PREVENT FUTURE FALSE START  3

t END LCCK7C.PR 1


                         C LOOK9D. PR  3

iETL
IF '4,*1C CnECK FLAG FOR START OF ISOMER ROUTINE 3
C CALC SCAN FOR CURRENT LIB ENTRY b  PUT IN !1 3
RUN MATH(P;«T1;«1;20;+; »13. 40; -; »12; W. E)
LOOK9E
LOCK9N
LOOP
C END LOOK9D. PR 3

                         C LOOK9I.PR   ISOMER EQUIVALENT OF LOOK9D3
CETL. SET'.0  ! 4; SETL
C CALC SCAN FOR 1ST ISOMER  LIB ENTRY t PUT IN !1. 1ST SEAR SCAN  IN !12  3
C CALC SCAN FOR LAST ISOMER LIB ENTRY  .PUT LAST SEAR SCAN IN  !13 3
RUN MATH(P> tTl; 20; *; »13; >4; SB; ' 10; «4; fTl;»l; 20; -; *12; R8; «M; W; E>
RUN MEPRd.SEARTl; \;D; \; ! 12; C; !13;U;E)C SEART1.ME FOR ISOflERS SEARCH 3
LDOK9J
LOOP
C END LOOK9I. PR 3


                         C LOOK9E. PR  3
LOOK9H
IF '27 C  CONT IF  ANYTHING FOUND 3
EDSL LOOKTEMP1.LOOKTEMP2 <-!12. 16;-! 13. 16* W; I; -! 1, 3; -! 12. 12i-!13. 12; A; !;-!!, 7,
SETS LOOKTEMP2
LOOK9F
RETU
C END LOOK9E. PR 3


                         C LOOK9J. PR   MAIN ISOMERS ROUTINE.  EOUIV LOOK9E 3
LOOK9H
LOOK9K
LOCK9N C  NEED 1 NOT FOUND ENTRY 3
RETU
 C END LOOK9J. PR 3
                                         56
-------
                                        APPENDIX D  (continued)
                                  t  LOOK9H. PR  HUNT FOR A COMPOUND  3
         SET14;SET15; SET16; SET17,SET18; SET19
         SETS LOOKTEMPliEDSL  <-;W;E>      t CLEAR THE . SL 3
         SET1O >»16384     C FLAG AS OUTSIDE SCAN RANGE 3
         IF #1121,!13     C CAN'T SEAR IF « OF SCANS IN FILE < LIMIT  OF  SEAR  3
         IF '12
         SET10 .»8192     C INSIDE  SCAN RANGE.  NOTHING FOUND 3
         SEAR  < I,-; V100000;M33, 320, *;U200;N<3, 200.700; tTl,E>
         RETU
         C END LOOK9H. PR  3


                                  C  LOOH9F. PR  3
         SETS
  '       LOOK9C
 *:       IF . !10  C GOT A HIT OF SOME KIND.  DON 'T FINISH THE  SL 3
*        LOOP
         RETU
         C END LOOK9F PR  3

                                  C  LOOK9K. PR  CORRESPONDS TO LOQK9F 3
         IF !87
         «ETS LOOK9J
         I.OCK9C
         LOOK9N
         LOOP
         C END LOOK9K. PR  3


                                  C  LOOK9G. PR SCAN » SHOULD BE IN !1 UPON ENTRY  3
         LIST(-2";E);SET10  (1     C TRAP FOR SATURATION 3
         SETS  !7. tliCETS. SET10 •10. !1     C RETREIVE PROPER SCAN » 3
         LIBR/V (CiJI;LiE)C CCT PURITY,  FIT.  RFIT.  & TEST FOR SAT  3
         t STORE SAT  FLAG !> CALC  F/P Si R/P.  SET F/P AND R/P TRAPS  IN  ! 10.
          NOTE RET TIME NOT TRAPPED 3
         RUN MATH (P; !10;S7;K; tT2, tT3;*lOi W; E)
         LOOK90
         IF «10«4
         SET10 . 110, SET13 !2BC  IF PASSED QUAL TESTS !10 SHOULD BE >"0, C-3  3
         CHRO  (I. 0, N-5, 3; »; *. R; C-2, S; A>-1, 9) D-30. 3D; E)
         RUN MATH(!28; '13; -; -; 0; 0;4; '10; *; «10;U; E)
         RETU
         C END LOOK9G. PR  3


                                  C  LOOK90. PR ENHANCE IF ONLY FAILED HIGH F/P  3
         IF !10»7 C  !lO<-6 FAILED SOMETHING BESIDES HIGH F/P 3
         IF .!10*2        C IF !10»0 OR -2 PASSED ALL QUAL CRITERIA 3
         LIBRC 'id J1;E)C  REPORT NEEDS PURITY.  FIT.  d RFIT 3
         RUN MATH C TEST AGAIN !• FLAG AS ENHANCED 3
         RETU
         C END LOOK90.PR  3
                                                   57
-------
                               APPENDIX  D Ccontlnued)


                        C LOOK9N. PR PUT  ENTRIES IN REPORTS 3
RUN LWRPRT (>(E>
IF «4, !10
EDQL  <-iN»»iAiE> C IF NOT INTEGRATED.  PUT NOT FOUND IN . QL 3
RETU
C END LOOK9N. PR 1


                        C LOOK9R. PR HARDCOPY  REPORTS 3
IF !28
RUN LWaUANE
RUN LWRPRT (Fl; HJE)
RETU
C END LOOK9R. PR 3


                        t LOOK9M. PR    ADD INFO FOR MANUALLY LOCATED
COMPOUNDS .TO EXISTING . OL   ASSUMES SCAN » IN !1 fc «4, !4
POINT TO CORRECT LIBR ENTRY.
LOOK9M SHOULD APPEND TO THE .OR  FILE  BUT DOES'T.  3
CHRO  (1,0, N-S. 3;»i «iR;C-2. 2; A>-1, St D-30.X;E) C QUANT IT ATE 3
LIBR/V(C, J1;E)C REPORT NEEDS  PURITY.  FIT.  V RFIT 3
RETU
C END LOOK9M. PR 3


                        C LOOK9P. PR  3
OETL
RUN RLOC(B3. 2. 84iYl; S; E>
LOOP
C END LOOK9P. PR 3


C BEGIN PRLOAD 3. UO. ZUZ<24 SPXL BRACXSP>" NOT FOUND END;
   ELSE
   3.U1:S. PR»< C IF ".PR" CAN'T B FOUND EM>> ELSE
      3.U2Q2-Q1-10-LC IF PRNAME. PR HAS A VALID * OF CHARS THEN
          30L.U3Q1.08XXC STORE PRNAKE. PR
          3QZJI:SC END «OX«I/  3«U4*/*OLXYK»C CREATE A SEARCH SUBR.  IN Y
          3QOOQYQ4i C IF ' END  PRNATIE. PR '3
            3ZJIE03: »GXtI/*Q3. Q5U»EC»/*C CREATE SUBR TO WRITE PRNAME.PR
            3I'A*GXI WRITTEN*13tI/«/»C t> FLASH MESSAGE
            3-L2XU2KQWC * EXECUTE SUBR
            3QSJ-2D. UO'CCLEAN UP Ic SET POINTER TO END OF PRNAME. PR
      3Q2-Ql-9"Ct IF NAME. PR  IS  NOT  A VALID « OF CHARS LONG
          3Q2UO'C SET POINTER  TO  POSITION WHERE SEARCH ENDED
3»C  END PRLOAD 3
                                          58
-------
                                       APPENDIX E

                          Listing of Supplemental Procedures
C SFrtCSAUXPRS. OS  AUXILLARY PROCEDURES  USED  BY  EMSL/EMD/SFMCS
FOR ROUTINE DATA COLLECTION fc PROCESSING.
TO GENERATE THESE PROCEDURES  POSITION  THE CURSOR THE AT START OP THE
LINE WHICH BEGINS WITH  ". U2»"  fc ENTER  "XAQA^ALT HODEXALT HODE>" 3
. USS3LSC BEGIN PRLOAD 3»OL.UOSC END  PRLOAD 3». U1QO. 01XVVQO.Q1K»Q2JL»QVEV«
                         C LWLBED.PR      A PROCEDURE TO UPDATE ENTRIES
IN A LIBRARY.   REQUIRES  THE  INPUT LIBRARY NAME IN STAT *4
V TH£ OUTPUT LIBRARY NAME IN STAT »3  3
IF '2*.!4C STOP AT END 3
SETA '4*1C INCREMENT LIBRARY POINTERS
EDLB <»dl. I '; ; ; ; . i ; ; ; i * ;  01. 1; i iE>
LOOP
C END LWLBED PR 3


                         C LWRTUP. PR 3
GETL. RESPINO; XO; Y4, 0. C ' 1; Y5; Di C ' 1; E)iLOOP
C END LWRTUP PR 3


                         C LWMKRL. PR 3
C STEP THRU A . NL APPENDING  DATA TO . RL'S 3
CETN. SETS »liOUAN(E);RUN LWQUANCiE). LOOP
C END LWMKRL. PR 3


                         C LWSEAR.PR  SEARCH  FOR  PEAKS AS IN LOOK9.  BUT STOP
DISPLAY SO OPERATOR CAN  SHIFT WINDOW.    IF EXIT WITH "E" CONTINUE
TO INTEGRATE AS IN LOOKS & ADD TO . QL.   IF EXIT  WITH "CTL-Z"."Z"
RETURN TO MSDS WITHOUT INTEGRATING fc ADDING  TO . QL
3SEAR/V (I. -. *i &. VI00000, M39, 320. USOO; NO.200. 700; D-30, 30; )
SETS «1;SET1 '17
CHRO -1. 5; D-30. 30; E)  C  QUANTITATE 3
LIBR/V(C.Jl.E)t RETURN PURITY. FIT. fc RFIT 3
C END LWSEAR. PR 3
                         C LWQLDP.PR   DUMP A  . NL OF . QL'S
3GETN;SETS •!.EDOL
LOOP
C END LWRLDP.PR 3
                                          59
-------
                                APPENDIX E (continued)
C BESIN PRLOAD 3. UO. ZUKQOJ: S
                        C »; C IF "<24 SPXL BRACXSP>" NOT FOUND END;
   ELSE
   J.U1:S. PR«; C IF ".PR" CAN'T B FOUND ENDi  ELSE
      3.U202-01-10-LC IF FRNAME. PR HAS A VALID « OF CHARS THEN
         30L. U3Q1.02XXC STORE PRNAME.PR
         302JI:St END tCXtl/ 3»U4»/»OLXYK»C CREATE A SEARCH SUBR.  IN Y
         300JOYQ4;C IF "- NOT FOUND ENDi
         ELSE
            313.13I» U5C ADD 2 'S
            32JIE03 »CXtI/«Q3,Q5W«EC«/tC CREATE SUBR TO URITE PRNAME. PR
            :i-A»CXI URITTEN*13tI/«/»C 
-------
                                     APPENDIX F

                             Listing of Program LWQUANE
LWOUAN ACCEPTS THE FOLLOWING COMMANDS.

D    (DISPLAY DATA FROM QUANTITATION FILE
H(~> iHARDCOPY AS FOR  'D'

A    i COMPLEMENT AREA/HEIGHT FLAG

COMPLEMENT FLAG CONTROLLING DISPLAY CF:
F    .DATA FILE HEADER               Fl      iNAME LIST
F2   ; LIBRARY COMPARISION

L J. K        iJ—1:  SET RESP FAC TO 1.0
     ; J—2:  USE RESP FAC FROM LIBRARY  (DEFAULTSETTINC)
     ;£LSE COMPUTE * USE RESP FAC FRCM RESP LIST, USING ALL PTS.
     iJ-0:  AVERAGE
     ;J-l:  LINEAR FIT
     . J»8:  QUADRATIC FIT
M    .COMPLENT FLAG TO USE WEIGHT FRCM ACQU TO CALC REL.  AMOUNT
Ul  (J)        .USE USER PARAMETER #1 AS MULTIPLIER IN AMOUNT COMPUTATION
     ;J»-1 USE UP1 AS LIMIT OF DETECTION
02   iUSE USER PARAMETER «2 AS RETENTION INDEX
B X  ;MULTIPLY ALL AMOUNTS BY X

ft (. J, X)     .UPDATE RESPONSE FACTORS OF ALL COMPOUNDSC COMP 'S J TO K)
T (,J,K)     ;UPDATE RETENTION TIMES OF ALL COMPOUNDS 
S (.J.K)     iUPDATE REL.  RET.  TIMES OF ALL COMPOUNDS (COMP'S J TO K)

< <» (J.K)   * CREATE (APPEND TO) RESPONSE LISTS  (FOR ENTRIES J TO K>

«XY  ; EXECUTE OUANXY ME
I    ;INITIALIZE PARAMETERS          P (K)   (GET (SAVE) PARAMETERS
E (2)        iEX IT (TO MSDS)                 0       .HARDCOPY THIS PAGE
ED   .EXIT TO EDQL

OUAN ACCEPTS THE FOLLOWING MODIFIERS.
/K   .OUTPUT TO QUAN. 99
/V   ;SET MSDS VARIABLE !19 TO NUMBER OF ERRORS  (R,S.T,<.»
                                         61
-------
                              APPENDIX F  (continued)
C    LWQUANE. FR
C    VERSION LUQUAN106. FR    4/16/84C
C    VERSION WITH REPORT MODIFICATIONS
C
C    A DRASTIC MODIFICATION OF FINNIGAN QUAN. FR
C    BY L.  H.  WRIGHT. U. 8. ENVIRONMENTAL PROTECTION AGENCY
C    EMSL/EMD/PAB/SFMCS  MD-7B
C    RESEARCH TRIANGLE PARK, NC  27711
C
C    IQ( .0) USED FOR DEFAULT VALUES
C    IQ< . 1> REF COMPOUND
C    IQ( .3) 1ST ION OF CURRENT CMPD
C    IQ( .MAXQ) INITIAL STORAGE OF  CURRENT  CMPD  INFO
C    IQ( .3 TO MAXQ-1) POSSIBLE FUTURE EXPANSION TO MULTIPLE ION QUANT

     PARAMETER TTO-10. TTI-lO. LPT-2. DSK-1
     PARAMETER LENS-27,LEN-4A.MAXQ-2.ION-2, LENH-84.LENS 1*28.  LENR-22
     PARAMETER LENQH-140. LENQL-66,  LENQ-104.  LENK*63        iMUST CCNFORl

     COMMON /CDESC/  IDESC(11).JDESC(11>. KDESC(11). LDESC(11). MDESC(11).
     &          HONTH(12).ERRME5S

     EQUIVALENCE
     &       (KDESC4,KDESC(4)>

C    INFO FOR REF CMPD
     COMMON /CRPARX  NAMER(36>. IUREFR(20)
X    COMMON /CRPAR/  IUREFR(20)

     COMMON /CRFIL/  IRFILE(LENR).IDTLM(2). IA1. IA2. RAMNT.RRT.
     fc               NTREES. COEFFC16)

     EQUIVALENCE
     tc       (KQ(1), IRFILE(1».
     &       (RFAM. IRFILE(ll)).
     Si       (RFAR. IRFILE(7>).
     &       (RFHI. IRFILE(9)>.
     S.       UCOEFF1.COEFFU)).
     Si       (AMOUNT. IAD,
     Si       (SY, COEFF(6».
     S<       (SY2. COEFF(7)),
     Si       (SX.COEFF(S)).
     S.       (SX2, COEFFC9) ).
     %       (SX3.COEFF(IO)).
     DC       (SX4. COEFF(ll)).
     Si       (SXY, COEFFU2M.
     Si       (SX2Y. COEFF(13».
     «.              (SMIND2. COEFFU6M,
     Si       (DTLM. IDTLM)

     COMMON /CNMFN/  N, M, L. LI. L2. FN, FMj IFL1. IFL2.
     Si       FL1D. FL2D. IDT(4), JRFILE. IUNEU(2)

     EQUIVALENCE
     Si       (UNEW. IUNEU),
     Si       (FL, IFL1)

                                          62
-------
                           APPENDIX F (continued)
COMMON /COUAN/  IFILE<7), IDATE (4), IRUNTIME,       I TOTAL &IZE-LEN,  EQ -
*       FMASS. SMASS, ISCAN. RET, METH(2), AREA, HIT. LNAME.LNUM.       i LENS
It     .  IREF, RFAC. RFILE. ICNT, AMNTL. RETL, RRTUi AMNT, IUN1. IUN2. LFOUND.
t       RIU2                                                      »LEN

EQUIVALENCE
I.       
        (SMH, IHEAD(38»
        (IUH.IHEAO(4O))
        (IUL,IHEAD(41))
        (LNH. IHEAD(42))
        (LNO. IHEAD(43»
        (IFMRH. IHEAO(79)>,
«<       .
&       (IUHR, 1HEAD<83»,
Si       (IULR. I HEAD (84))

COMMON /CPARA/  ;LHW IFWT  ET AL  WILL HAVE TO BE ADDED HERE  FOR  P TO
8.       IFHEAD. IFNAME. IFLIB. IFREST. IFAREA, IFRFILE. IFRFAC. IFUPl, IFUP2.
Si       NFIT, BFAC

INTEGER STAT(0:MAXO),JQ(LEN).KQ(LENK). JUNK(SO>. NAME136). LDNAME(6),
Si       IHEAD(LENH),ERK(3).ERRMES5(13. 7)

COMMON /CAREA/  IAREA(44)

INTEGER
Si       INST(3), SAMPLEO2). DATE(4). RUNTIME. ANALIST(4),
Si       FORMULA(IO). ICONDITIONSO2), SUBMITTED* 4). ACCOUNT(4).


                                      63
-------
                          APPENDIX F  (continued)
        NCALIB(M). NDATAF(11).
        DFSW.DF5U1,OFILE. SFILE,
        HIMASS,SCNFCN. THRESHOLD.
        SAMP INT,BASE. HIREF, UP SCAN

 OflMON /CHAIN/
        NPROG.DFSU, DFSW1, ITEMP(19).
        DFILE<12,6).SFILE(il. 4).
        INSTD (3 >. IREFTABLE(It),
        IADD1. IADDS, ISU81, ISUB2,ISUB3, ISUB4,
        JADD1. LXBRNAME. LIBRNUMB.IBUF,
        ISCN(49>. XACQ(IOO), IDAT(4S>

 QUIVALENCE
        (ITEMP1.ITEMP),
        (ITEMP14.1TEMP(14)).
        (ITEMP i 5.ITEMP(19)).
        < IDF14, DFILEU,4»
FOR SCAN PARAMETERS
EQUIVALENCE
t
Si
St
t<
Si
Si
*
Si
tc
Si
Si
Si
Si
Si
tc
Si
Si
Si
Si
Si
V
Si
Si
Si
Si
        (NDATAF.ISCN(l)),
        (LOWMASS.ISCN(IS)).
        (HIMASS.ISCN(13)).
        (UPTIME.ISCN<14)).
        (DOWNTIME.ISCNC16)>.
        (TOPHOLD.ISCN(IB)).
        (BOTTOMHOLD.ISCN(20)),
        (SCNFCN. tSCN(22)).
        (IACCVOL.ISCNC23)).
        (ITCON.ISCN<24)>,
        (JADCS.ISCN(25)>,
        (NPT. ISCN(S6».
        (JXOND.ISCN(27)>.
        (NSAMP.ISCN(2B)).
        (UPSCAN,ISCN(29)).
        (INST.ISCNOOM.
        (RESOLUTION,ISCN(33)),
        (THRESHOLD. ISCNO9) ).
        (MRATE, ISCN(36».
        (SAMP INT. ISCN(37».
        (MAREA,ISCN(38)).
        (MINUIDTH, ISCNO9) ).
        (MINFW.ISCN(40)).
        (IBSLN.ISCN(41)>,
        (ISAT, XSCN(42)).
        (XTRLR.ISCN(43)>.
        (M2ERO. ISCNC44)),
               ISCN(4S)>
                 PARAMETERS
FOR ACQUISITION
EQUIVALENCE
Si       (DATE. XACQ(1».
Si       (RUNTIME. IACQ(9».
Si       (NSCANS. IACQ(6)>.
Si       (MSCANS. IACQ(7) >.
Si       (WEIGHT, IACQ(8)>.
Si       (SAMPLE. IACQ(10».
;ORIC DATA FILE NAME
;LOW MASS FOR SCAN
;HI MASS FOR SCAN
iUPSCAN TIME (IN SECS)
iDOWNSCAN TIME (IN SECS)
iHOLD TIME AT TOP  (SECS)
iHOLD TIME AT BOTTOM  (SECS)
i SCAN FUNCTION FOR ACQUISITION SCAN
-------
                               APPENDIX F (continued)
     t       ),
     I       (SUBMITTED- IACO<74»,
     ti       (ANALIBT. IACQ<78>),
     ti       (ACCOUNT, ZACQ(82»<
     te       (FORMULA, IACQ( 86))
     FOR ACCUMULTED INFO.
     EQUIVALENCE
             (MINAREA.IOAT(1)>,
             (MERGE,IDAT(2)),
             (IATOL. IDAT(3>),
             (JTOL. IDAT<4)).
             (LASTPEAKS, IDATO) ),
             (IOEF, IOAT(6».
             (INOCT,IDAT(B)).
             (ICUCT,IDAT(9)),
             (IBKCT. IDATUOM.
             (SCNRATIO, IDAT(ll)).
             (JSAMPINT, IDATC23)).
             (JRATE, IDAT(26)>«
             (JACCVOL. IOAT(27».
             (LOWREF.IOAT(28)>.
             (HIREF.IDATC29)).
             (NUMREF. IOATOO) )>
             (JSCAN, IDATO1 )>,
             (NCALIB. IDATO2)),
             (BASE,IDAT(43)>,
             (ITOT,IDAT<44)>,
             (LASTPEAK. IDATC43))
                           JMINAREA AFTER  READ
                           iMERGE TO  AS  X  OF  RES
                           iALIGN TOL (ADD AND SUBTR)

                           i MAX PEAKS TO READ IN
                           I MASS DEF  AT  100 AMU IN MMU
                           >NOISE REJ FOR  ENHA
                           iTAIL REJ  FOR ENHA
                           iMAX BACKGROUND INTERVAL FDR ENHA
                           JMULT BACK BY A FACTOR OF IN ADD
                           *CALI SAMP INT
                           >CALIBRATION  RATE
                           iCALI ACC  VOL
                           ;LOU REF MASS,   CALIB DATA
                           iHICH REF  MASS
                           iCOUNT OF  REF PEAKS KNOWN
                           iCALI SCAN #
                           iCALIBRATION  TALBLE NAME
                           iBASE INDEX,  COMPUTED VALUES
                           (TOT ION
                           iPEAK COUNT
     DATA
     V
     &
     *
     &
     fc
     &
     DATA
     DATA
     DATA
     DATA
     DATA
     DATA
ERRMESS   /"BAD LIBRARY ENTRY
                   "NOT ENOUGH  INFOi  DO  'D'    ".
                   "BAD R.LST. .OP  XX; CODE XX   ",
                   "NO USER PARAM  IN  LIB.  ENT.",
                   "THIS  PEAK NOT  FOUND
                   "BAD LIB. ENTRY (REF. COMP. )",
                   "LIB. ENT. DOESN'T MATCH LIST"/
      /O.31,59.90-120,191,181, 212, 243, 273. 304, 334/
      /"1<0>",0. 1. "BOLwaUAN".2*O. "99". O/   i USED AS . ER FOR ERR1
      /"D<0>". 0. 1, "LWQUAN»«", 2*0. "ME",O/   J METHOD FILE
      /"D<0>",0.1.8»0/     ;DATA FILE
      /"D<0>",0, 1,6*0, !'RL".0/       (RESPONSE  LIST
MONTH
IDESC
JDESC
KDESC
LDESC
PIDESC
      /"D<0>",0, 1.6*0. "QR",0/
iREPORT FILE
1800 FORMAT  NEED TO KILL ERROR FILE
     ERK(2)-": <"
     JCH— 1  j . RL I ERROR REPORT CHANNEL
     LCH— 1
     LCH1 — 1 iLIBR CHANNELS
     MCH— 1
     ICH— 1  ;QUAN  LIST CHANNEL
     CALL IJBNM(IDESC<4) )
     NOTE.  NO INST NAME TO SET ?????
                                         65
-------
                               APPENDIX F (continued)
     CALL IUSNM(JDESC(3)>
     CALL IUSNM(KDESC<3»
     CALL IUSNM(MDESC<3»
     AREAZ-100.       iDUMMY REFERENCE PEAK
     HITZ-100.        iAREA, HEIGHT
     AMTZ-100.        (ETC.
     RETZ-3600
     UMZ-0           ;
     FMZ-0.           »
     SMZ-0.           >
     UNZ-O.           i
     IREFZ-0
     IFRL—1         ( . RL STATUS. -1 OK TO WRITE. 0 ALREADY WRITTEN
             NE -1 OR 0.  CREATE OR APPEND STATUS-WRITING
     NTFNDRL-0       iIF "NOT FOUND" DON'T PASS TO . RL

     IE-34K
     CALL GTLENtlC.IDF14.«8800. IE. 2*LENS)    iGET » OF ENTRIES  IN  . QL

     MODE-9
     INPUT-0
     CALL CTINT(ICTR)
     IFUCTR) GOTO 9001
     WRITE(TTO.7373) ;FAIL SAFE ERASE

     LWQUANE DOESN'T SAVE OR GET PARAMETERS
C                    	 INITIALIZE 	
910  WRITE(TTO) "LWOUANE INITIALIZED"
     NF1T—3         ;NO RESP FACTORS
     IREFDFLT-0      JDON'T DEFAULT TO LIBR RET TIMES  CK THIS
     IFRFILE-0       iDON'T USE .RL
     1FQRF1LE-0      >DON'T WRITE TO .OR
     IFUP1-0         iDON'T USE UP 1
     IFUP2-0
     IFAREA—1       i AREA/HEIGHT
     IFHEAD— 1       JFULL HEADER
     IFLIB-O         ;LIB COMP DATA
     IFLIMD-0        (NO LIM.  OF DETECT.  CALCULATIONS OR USE
     IFWT-0          iDON'T USE WT FROM ACQU FOR ANYTHING
     IFRFP-0         iDON'T PRINT RFAC CAL PARMS
X    BFAC-1.
1011 IF< INPUT. EQ. "K ") GOTO 9300
     CALL STINT(60OOK>
     GOTO 901

9001 CALL CTOBF      tFLUSH TTO OUT
     IF(ICTR. EQ.2000K) GOTO 9002
     WRITE (TTO) -""D"
     GOTO 9004
9002 DFILE(1.S>-0    iSTOP PROC
     WRITE(TTO) "~Z"
9004 MODE-9
     CALL RESET      iWHO KNOWS
     CALL TSAVE(DFILE(1,6>.*9003. IE, IEE>     iFLUSH LIST
900S CALL CTIBF
     CALL STINT(6000K)
     KCHAN-TTO


                                          66
-------
                                APPENDIX  F (continued)
     IDSW-O
     GOTO 9302

9303 WRITE     )WILL BE 0  IF  TTO  COMING UP
     CALL TPOP(DFILEU.6).*9770. IE, IE)
     IFC) GOTO 9300 .MORE DISK  STUFF AVAL

9302 IF(IDSW) GOTO  1000      iDO DISPLAY
     WRITE(TTO,2111)
2111 FORMAT<" LWQUAN: "Z)
     CALL IGET1 (INPUT. IFL. IBIT. 9. N. FN, 49004, »930l )

9340 IF(IFL. EQ. "t "> GOTO 9700
     IF ((IFL. EQ. "<74>  "). OR   ")> GOTO  9OOO
     IFUNPUT. EQ. "ID") CALL 8MSDS
     IAREA(121-0
     IF (INPUT. EQ. "ED")  CALL LOADIT("EDQU")
     IF(INPUT) GOTO 9341
     IF(IFL) GOTO 2700
     IFdDSW. OR. MODE. GT. 4) GOTO  9300 ; CAN'T  CONTINUE DISP.  PAR AM CHANGE
     GOTO 1100       iNEXT PAGE  OF  DISPLAY

9341 INPUT«       3200,    ;L PICK RESP FACTOR Si DET LIM ROUTINES
     i       3800.    ,-n  WT USE  FLAG
     Si       2700.
     Si       2700.
     &       2700.
     Si       940.     i Q
     Si       2700,
     Si       2700.
     Si       2700,
     *       2700,
     Si       2700.


                                         67
-------
                               APPENDIX F  (continued)
     fc       2700.
     S<       2700.
     &       2700.
     fc       9128)ICC        
     COTO 2710

7373 FORMATt-l"2>
C                    	EXIT	
9128 ISCN(1)-0
     IBUF-0
     CALL RESET
     CALL LOADIT("EXEC")
C                    	 WRITE TO .OR FILE	
7000 IFQRFILE—1
     IFQRHI-IC
     IFQRLO"!
     IF (M) IFQRHI-MINOdC.M)
     IF 
     IF UFQRLO. GT. IFQRHI) IFQRHI-IFQRLO+IFQRHI
     XSCANTOL»MAXO(0. L)
     COTO 901

C            	  TOCCLE DATA FILE HEADER FLACS 	
3000 IF(N. EQ. 0) IFHEAD-. NOT.  IFHEAD
     IF(N. EQ. 2) IFLIB".NOT. IFLIB
     IF(N. EQ. 3) IFRFP«. NOT. IFRFP
     SOTO 901

C            	  SET  RESPONSE FACTOR SOURCE 	
3200 IF(N. LT. 0. OR. N. CT. 9. OR.  H. LT. 0. OR. M. CT. 2) COTO 3210
        IFRFILE-(N. CE. 3)
        NFIT-N-3     ;0 AVERAGE. 1   LINEAR FIT. 2  QUADRATIC FIT
        IFLIMD-M     ; 1-UP1, 2-CALC FRH . RL
X       IF  tIFLIMD. EQ. 1)  IFUP1-0      (OVERRIDE OTHER USE OF UP1
        COTO 901
3210 WRITE(TTO) "  INVALID ARGUMENT"
     COTO 9004
                                         68
-------
                               APPENDIX  F (continued)
C            	 TOCCLE AREA/HEIGHT FLAG  	
3900 IFAREA-. NOT. IFAREA
     COTO 901

C    	SET MULTIPLIER FOR ALL AMOUNTS	
X3700        iFAC-FN-
X    IF (BFAC. LT. 0. > BFAC—BFAC
X    COTO 90i

c    	SET FLAO FOR WEICHT USE	
3800 IFWT-N
     IF (N. CT. 1. OR. N. LT. -1)  IFWT-0  i DEFAULT
     COTO 901                        iLHW


c            	 DISPLAY fc HARDCOPY SETUPS 	
1000 IDSW-0
     MLCNT-34
     COTO 10054

1001 KCHAN-LPT
     IF(DFSW.AND. 40K) COTO 10053
        MLCNT-63
        CALL OPLPT(LPT.«9004)
        COTO 10054
10033        MLCNT-3000      ; ONLY ONE PACE HERE
     CALL OPEN("1:LWQUAND. 99". LPT. IE)

10054        LPNTRE-3-IFLIB-lFRFP    * LINES/ENTRY
     LCNT-0
                              START PROCESSING
     DO S3 1-1.6             i DEFAULT A FILENAME FOR HEADER  COMPARISON
23      IQ(I,0)"OFILE(I*3, 4) ; CF 10O30
     DO SO I-l.MAXQ
        DO SI II-l.LEN
SI         IQ(II. I)»0
SO      STAT(I)-0
     IAX1-24
     IF (IFAREA)  I AX 1-22      i AREA  INDEX
     IAX2-IAXlfl
     IND-0
     nODE-0
     IE-34K
     CALL FMOPRUDF14. ICH. «8800. IEE) i OPEN . QL
     INDSAV-0        (HEADER LOOK AHEAD NOT ACTIVE
     KHEADR-0        iNO VALID HEADER

C            START LOOPING HERE
14OS IND-IND+1       iCET QL INFO FOR NEXT ENTRY
     DO 1408 I-l.LENK
1408    KQm-0
     IE-26K
     IBYTE"< IND-1 )«LENS«S
     CALL FMPOS(0< I BYTE, ICH. *8BOO. IEE)
     IE-40K
     CALL FMRD(IQd.MAXQ), ICH. LENS. S8BOO. IEE)        i READ LENS  WORDS
                                        69
-------
                              APPENDIX F (continued)
C    NOT SURE ABOUT THIS CODE, TRY TO CHECK INTERRUPTS
C    CALL CTINT(ICTR)
C    IF (ICTR) GOTO 9001

     DO 1409 J-l.LEN t SETUP TO READ UBR
1409    JQ(J)-IQ(J, MAXQ)

     IF (UFRL. EQ. "<74> " ). OR. (IFRL. EQ. "<76> ")) COTO 14O3    i PROCESS RL".

     IF (IFHEAD. EQ. 0) COTO 1110
        K"IQ( l.MAXO). AND. 77777K
        IF(K. NE. 0) GOTO 100S  ; NOT A NULL ENTRY
           IF (KHEADR. NE.O) GOTO 1110
              IF (INDSAV. LE. 0) INDSAV-IND
              IF (IND.LT. 1C)  COTO 14CC
                 KHEADR—2    ; HAVE TO USE . QL NAME
                 GOTO 1198

100B          KDESC4«K.OR. 100000K    jMAKE 10030 LOOP FAST
              DO 1007 J-2. 7
1007             KDESC(vK3)«IQ(J. MAXQ)       iNAME  FROM  ENTRY
              DO 10030 J-1.6
                 IF(IO(J. 0).EQ. KDESC(Jf3» COTO 10030
                    DO 10039  1-1.6
10039                          IQ»IQ INPUT
110O          XE-34K
              CALL FMOPRUDF14. ICH. «SBOO, IEE)        t REOPEN . QL
1101    IF ((DFSW.AND. 4OK).NE. 40K)  URITE  (KCHAN.7373)         iDON'T FF 01!
        LCNT-MLCNT
        IF (IFHEAD. EQ. 0. AND. IND.  NE. 1) COTO  1030      i NO FILE HEADER
           IF (KHEADR) 1199.1197.4221

1197 IQ<1.MAXQ)»KDESC4        i FLAG  DISPLAYED
     IQ(1.0)»KDESC4  iFLAC DISPLAYED
     KDESC4-K
     KHEADR—2
     CALL FnOPR(KDESC.ICH1.S1131.IEE)
     CALL FMRDUSCN, ICH1, 149. »10060, IEE)
     KHEADR»-1       iCOT A FULL HEADER
1131 IF (INDSAV. LE. 0) COTO 1199      i NOT LOOKING FOR A  HEADER
1198    IND-INDSAV-1 iCOT SOME KIND OF HEADER
        INDSAV-0     iRETRElVE LAST IND PROCESSED
        GOTO 1402
                         PRINT  TABLE HEADER  	
 1199 KHEADR-IABS(KHEADR)

                                         70
-------
                              .APPENDIX F  (continued)
     WRITE(KCHAN, 1800)       ; PROGRAM TITLE * REV DATE
     IP-RUNTIME/100  i HOUR
     1M-RUNTIME-IR»100
1802 FORMAT (/" FILE: "6A2". "A2.Z)
     WRITE (KCHAN,1802. END-9004,ERR-9004)  (DFILE(I.4),1-4,10)
     IF(KHEADR.EQ. 2) COTO 10060

        WRITE(KCHAN,1829,END-9004. ERR-9004) (KDESC(I),1*4, 10)
1829    FORMATdOX" DATA: "6A2".HA2. 2)
        WRITE(KCHAN,1830) DATE, IR
1830    FORMAT(8X.4A2I3":"2)
        CALL IFORMATUM. KCHAN. 2, "0",t9004)
        WRITE (KCHAN) "rDO"
        WRITE (KCHAN, 1840) SAMPLE
1840    FORMAT(" SAMPLE:  "32A2>
        WRITE(KCHAN. 4209) ICONDITIONS
4205    FORMAT(" CONDS.:  "32A2)
        WRITE (KCHAN.4200) FORMULA, IN5T. WEIGHT
4200    FORMAT (" FORMULA: "10A2.T30"INSTRUMENT  "
     *             3A2T90-SAMP. SI2E: "612. 4)
        WRITE (KCHAN.4210) SUBMITTED.ANALIST, ACCOUNT
4210    FORMAT(" SUBMITTED BY:   "4A2T30"ANALYST:  "4A2T50"ACCT.  NO.
        LCNT-LCNT-9
10060           CALL FMCLS(ICH1.«1030>

1030 IF (WEIGHT.LE. 0) IFWT-O ,  IF NO WT GIVEN.  CLEAR FLAG
     IF (NFIT. NE.-3) GOTO 1801
        WRITE (KCHAN)
        WRITE (KCHAN.1818)
        WRITE (KCHAN.1878)
        GOTO 1890

1801    FORMAT(/" AMOUNTHZ)
        WRITE(KCHAN, 1801)
        IF (NFIT. GE. 0) GOTO 1818     i
           IF(IFAREA) WRITE(KCHAN.1906)
1606       FORMAT (" -AREA • REF AMNT/iP.EF  AREA"Z>
           IFdFAREA. £Q. 0) WRITE
           GOTO (1890.1860.1873.1876.1879). N
1850          FORMAT (" «1.0">
              WRITE  (KCHAN.1890)
              GOTO  1811

1860          FORMAT (" FROM LIBRARY")
              WRITE  (KCHAN. 1860)
              GOTO  1811

1873          FORMAT (" AVERAGE"!)
                                          71
-------
                                      APPENDIX  F (continued)
*-
1676



1879


1859


1811


1878


1871


1872

1890
       C
       4221
       4220

       1412

       14123

       14126


       14128

       14129

       14127


       1413
            «

       1414
      WRITE  (KCHAN,1B73)
      OOTO 1859

      FORMAT (" LINEAR FIT"Z>
      WRITE  (KCHAN, 1876)
      OOTO 1899

      FORMAT (• QUADRATIC FIT"2)
      WRITE  (KCHAN, 1879)

   FORMAT ("  OF AREAS")
   IF UFAREA) WRITE  (KCHAN. 1899)
   IF (IFAREA.EQ.0) WRITE  (KCHAN,1811)
FORMAT ("  OF HEICHTS")
WRITE (KCHAN,1890)
LCNT-LCNT-1
   FORMAT (" NOT USED")
   IF (IFLIMD. EQ. 0) WRITE  (KCHAN. 1878)

   FORMAT C FROM LIBRARY USER PARAMETER
   IF (IFLIMD.EQ. 1) WRITE  (KCHAN. 1871)

   FORMAT (" CALCULATED FROM . RL")
   IF (IFLIMD. EQ. 2) WRITE  (KCHAN, 1872)
FORMAT (" DETECTION LIMITS  ",Z)
LCNT-LCNT-2
WRITE(KCHAN)
                           PRINT COL HEADERS —
        FORMAT (/,T29."TARCET COMPOUND QUANTITATION")
        WRITE (KCHAN,4221)
        WRITE(KCHAN.4220)
        LCNT-LCNT-2
        FORMAT(/" NO.  CAS NO.       I UP AC NAME")
        WRITE(KCHAN,1412)
        FORMAT("    M/E  SCAN  METH    "Z)
        IF(IFAREA) WRITE(KCHAN. 14129)
                FORMAT("   AREA"!)
        IF(IFAREA.EQ 0) WRITE(KCHAN. 14126)
                FORMAT(" HEIGHT"Z)
        IF (NFIT.EQ.-3) 80TO 14127
           IF (IFLIMD) WRITE (KCHAN. 14128)
                   FORMAT <"   0. LIM.  AMT/DL-Z)
           WRITE (KCHAN.14129)
                   FORMAT ("     AMOUNT"Z)
           IF (IFUT.EQ.  1) WRITE (KCHAN, 14127)
                FORMAT  ("      R.AMT (UC/M3)"Z)
        WRITE (KCHAN)
        IF (IFLIB) WRITE (KCHAN. 1413)
        FORMAT (6X. " LIBRARY    TIME TIME(L)  RATIO",
                      "     RRT  RRT(L)  RATIO   R.FAC(L)
        IF (IFRFP. NE. 0. AND. IFRFILE) MITE  (KCHAN. 1414)
        FORMAT (7X,"RL ENTRIES      A            B
                             STD. ERROR1*)
        LCNT-LCNT-LPNTRE
        WRITE (KCHAN)
                                                   R. FAC")
       1403 AMNTL-100.
                                                72
-------
                               APPENDIX  F (continued)
     RETL-O.
     RRTL-O.  i UNDEF
     RFAC-1. 0
     RFILE-1.
     RIU2-0.
     IUN1-O
     IUN2«0
     LFOUND»0
     AMOUNT-0. 0      > LHU DEBUG
     URF-0. 0         i LHW DEBUG
     IREF»0  i PRESET FOR DEFAULT VALUES
     THAT IS ALL WITH OUT A LIB ENTRY. LETS  SEE
     NAHEF— 1        .ASSUME NAME  600D
     IF(LNAME. EG. " — ". OR. LNUM. LE. 0 )  GOTO  1168        i NO NAME
        J-LNUM-1
        IF (LNAME. EQ. "•K0>"> GOTO  1134        i REF IS IN . QL

           CALL LBRDO(LNAME, LNAMEL, LNUM- LCH. LCH1, IXX. JUNK, JUNK,
     &                -JUNK, NAME, MUU, IURETH. «1 169. IE, IEE, f»1169>
           LFOUND— 1
           LNAMEL-LNAME      ; SO WONT CLOSE AND REOPEN

           FIND REF PEAK
           IF (LNUMR. AND. 1) GOTO  1114 i NO  REF NAME
              LNUMR«" )  LNAMER-IO(26. IREF)
              IF (LNAMER. EQ. *-KO>" )  LNUMR-IQ(27. IREF)
              IF (LNUMR. EO. 0) GOTO 1114
1133       IF (J. GT. 1C) GOTO  1114
              IF(IQ(26, 1). EQ. LNAMER. AND. 10(27, 1). EQ. LNUMR) GOTO 11143
1134             STAT(1)-O    .HAVEN'T COT  THIS LIBR  ENTRY
                 IE»26K
                 I-J«LENS
                 CALL FMPOS(0. I, ICH. «800. IEE)
                 IE-40K
                 CALL FMRDdQd. 1), ICH- LENS. «8800. IEE)
                 IF (LNAME. EQ. "*<0>") GOTO 1168      i FOR . QL REF
                    GOTO 1133

11143                 IREF-1 i FOUND REF
              IF (STAT(l)) GOTO  1114 (ALREADY  HAVE REF CMPO LIBR INFO
                 CALL LBRDQ ( LNAMER, LNM1EL, LNUMR. LCH. LCH1, IXX, JUNK. JUNK,
     &                      JUNK, JUNK, MUUft, IUREFR. *S007, IE/ IEE, *S007)
X     &                     JUNK, NAMER. MWUR, IUREFR, C5007, IE, IEE. *5007)
                 LNAMEL-OJAMER
                 10(36, 1)*IUREFR(1 )   t RETLR
                 10(37, 1)»IUREFR(2)
                 10(38. 1)-IUREFR(9>   i RRTLR
                 10(39, I)-IUREFR(IO)
                 10(34, 1)»IUREFR(13)  i AMNTLR
                 10(39. 1)»IUREFR(14)
                 10(42, 1)-IUREFR( 17)  i IU1LR
                 10(43. D-IUREFR(IB)  i IU2LR

C    SET UP RESPONSE FACTOR.  MODIFY STUFF IN IURETH( )  fc TRANS TO J0( )



                                         73
-------
                              APPENDIX F (continued)
                                             jRIUS NOT  USED  ELSEWHERE
1114       IFUIURFL. AND. 1>. EO. 0) RFAC-URF
           IF (NFIT. EQ.-3) GOTO 11149
              IF {NFIT. EQ.-2) RFAC«1.0
              IF (IFLIMD. EQ. 1) DTLM-LP1
              IFdFUPi. AND. (IUP1L. AND. D.EQ. 0) RFILE»RFILE*UP1
X             RFILE»RFILE*BFAC
11149              IF((IAL. AND. 1). EQ 0) AMNTL-UAMNT
           IF(AMNTL. LE. 0. ) ATINTL«1OO.         >IGNORE  ENTERED
           IF((IURETL. AND. 1).EQ.0) RETL-URET
           IF«IURRTL. AND. 1). EQ. 0) RRTL-C'RRT
           IF((IUS. AND. 1). EQ. 0) IUN1-IU1
           IF ((IU2. AND. 1). EQ. 0)  IUN2-IU2
           OOTO 1170
1168 NAMEF«NAMEF+1   ;0 NOW
1169 NAMEF-NAMEFfl   i0 OR 1
                             NOW
1170 DO 1171 J-l.LENS
1171    IQ'(J. ION)»IQ(J. MAXQ)
     STAT(ION)«-1
     DO 1180 J-LENS1-LEN
1180    IQ - >. OR. (IFRL. EQ. "<76>  "))  COTO S020   iUPDATINC
     URITE(KCHAN. 1119) IND
1119 FORMAT!I4Z)
     IF(NAIIEF) 1116.1117.1118
1116    FORMAT(3X.34A2)
        WRITEfKCHAN,1116) (NAME(I),1-1,34)
        GOTO 14O1

1117 FORMAT(3XA2T6. 19"  -"2)
     URITEtKCHAN, 1117) LNAME, LNUM
1118 WRITE(KCHAN.11189)
11189        FORMAT   ("  UNKNOWN")
                                     ;FOUND.NOT  FOUND. NOT DEP
C	MAIN DATA  BLOCK —
1401 IF (NFIT.NE.-3) OOTO  14O7
        AMOUNT—1.0  iJUST IN CASE  WE MISS  A  TRAP
        GOTO 14O4

1407    IA1-IQCAX1, ION)     (GET AREA (HEIGHT)
        IA2-IQCIAX2. ION)     ( IN AMOUNT
        IF (IFRFILE) GOTO  9102        iGET AMOUNT VIA
                                                       RL.  RET TO 14001
        IR«IQ(2B.ION)
        IFLl'IQCIAXl. IR)
        IFL2-IQCIAX2, IR)
        AMOUNT-AMOUNT/FL
        IFL1»IQ(34, IR)
        IFL2"10(39, IR)
        AMOUNT"AMOUNT»FL
        IFL1*IQ(29. ION)
        IFL2-IQOO. ION)
        IF  (FL. GT.0.0) GOTO  1406
            AMOUNT-0. 0
            GOTO  1404
                              iREF INDEX
                              iGET AREA  (HEIGHT)  OF REF
                              i IN FL
                              ; FIRST OP
                              iGET AMOUNT  OF REF

                              ;2ND OP
                              iRESP FAC
                                         74
-------
                              APPENDIX  F  Continued)
1406       AMOUNT-AnOUNT/FL  ; 3RD OP
140OI              IFL1-IOO1. ION)   ; OTHER STUFF. RESP fll£, UP1.BFAC
           IFL2-IOO2. ION)   i.RL RETURNS AT 14001
           AMOUNT»AMOUNT»FL  i4TH OP
1404 10(40,ION)-IAi  iSAVE RESULT
     10(41.IQN)-IA2

     IF(ISCAN) eOTO 1205
        WRITE(KCHAN, 1209)
        GOTO 1290    (A NOT FOUND ENTRY

120S FORMATC1        NOT FOUND". Z)
     IFCSMASS.LE. 0) GOTO 1220
        MASS»(FMASS+SMASS+1. 0>/2     i AVO ti ROUND OFF
        WRITE(KCHAN,1210) MASS
1210    FORMAT("   ".I4Z)
        COTO 1230
1220 1F(FMASS.NE. 0. >  COTO 1240
        IF(SMASS. LT. 0. ) GOTO 1230
           WRITE(KCHAN.1225)
1229       FORMAT("   RIC"Z)
           COTO 1230
1230    FORMAT<"   R"I2Z)
        MASS—SMASS
        URITE(KCHAN,1230) MASS
        COTO 1230
1240 FORnAT("   TOT-Z)
     WRITE(KCHAN, 1240)
1290 FORMAT (17.Z)
     WRITE (KCHAN.1290) ISCAN
     AM-AMOUNT+. 0003
     AR-AREA
     IF+ISHFT(IUN1. AND. 1760K,-4)*ISPSP
     IS2»ISHFT(IUN1.AND. 17K.10)*ISHFT(IUN2. AND. 140000K, -6)
     (,       *ISHFT( IUN2. AND. 37400K, -€)*ISPSP
     IS3«ISHFT(IUN2. AND. 374K, 6)*ISPSP

     WRITE(KCHAN. 1270)  METH. AR
1270 FORMAT (3X.2A2.F12. 0. Z)
     IF (NAMEF CE. 0. OR. NFIT. EQ. -3) COTO 1290
        IF (AMOUNT. CE. 0. O) COTO 1273
           WRITE (KCHAN.1273)
           COTO 1290

1273       FORMAT ("   NO RESPONSE FACTOR". Z)
           IF (IFLIMD. EO. 0) COTO 1283
              IF (IFLIMD. EQ. 2)  COTO 1274     ; SHOULD HAVE DTLM FROM  . RL
                 IDTU1(1)»IQ(45' ION)
                 IDTLM(2)-IQ(46, ION)
1274          IF (DTLM. CT. 0. 0)  COTO 1277
                 WRITE (KCHAN. 1277)
                 COTO 1283

1277             FORMAT ("   NO DET. LIM.  "Z)
                 AMTLIMD-AMOUNT/DTLM


                                         75
-------
                              APPENDIX F  (continued)
1281


1272



1280

1283

1282



1279
                 R-DTLM+0. 09
                 WRITE (KCHAN. 1280) M
                 IF (AMTLIMD. CE. 1. 0) GOTO 1281
                 AMOUNT-0. 0
                    WRITE (KCHAN,1281)
                    OOTO 1290

                    FORMAT ("    NOT QUANTIFIABLE"!)
                    IF (WIT. LE. 0. OR. AMOUNT. LE. RFAMAX) GOTO  1280
                       WRITE (KCHAN, 1272) RFAMAX.IS1.IS2
                       FORMAT (*     EXCEEDS CALIB. RANGE".
                                •   ",C8. 4. 1X.2A2"  ". I)
                       OOTO 1290
              FORMAT (2X.F9. l.Z)
              WRITE (KCHAN. 1283) AMTUMD
           FORMAT ("   ".F7. 2. Z)
           WRITE (KCHAN. 1282) At1.ISl.IS2
           FORMAT ("  ",F8. 0.  " "2A2, Z)
           IF (IFUT. LE. 0) OOTO 1290
              RAMNT-AMOUNT/(WEIGHT*1000)*. 0009
              WRITE (KCHAN.1279) RAMNT
              FORMAT (" ".F10. 3. Z>
iCONVERI  FROM NG TO I
                                     i SAMPLE RET  TIME
1290 WRITE (KCHAN)
     IF (IFLIB. EQ. 0. AND. IFQRFILE. EQ. 0) GOTO  1993

C    LIB COMPARISON DATA BLOCK
     IF (NAMEF. GE. 0) GOTO 1992

        WRITE (KCHAN,1921) LNAME
1921    FORMAT (7X.A2,Z)
        CALL IFORMAT(LNUM. KCHAN.9, "0", *9004)
        IF (ISCAN. LE. 0) OOTO  1999
        R-RET* 9
        IRT-R/60.
        IRT1«R-IRT*60.
        WRITE(KCHAN,1920) IRT
        CALL IFORMATdRTl. KCHAN, 2. "0". «9004)
        WRITE (KCHAN,1922)
1922    FORMAT (IXZ)
        IF(RETL.LE. 0. )  OOTO 1940
           R-RETL+. 9
           IRT-R/60.
           IRT1-R-IRT*60.
           WRITE(KCHAN. 1320)  IRT
1520       FORMATdX. 19": "Z)
           CALL IFORMATdRTl. KCHAN. 2. "0".«9004>
           R-RET/RETL*.009            iRATIO  SAMPLE/LIBR
           WRITE(KCHAN. 1930)  R
1930       FORMAT(F8. 2Z>
           GOTO 1990

1940       FORMAT(9XZ)
           WRITE(KCHAN,1940)

1950    IF (1REF) OOTO  1995
           WRITE  (KCHAN.1959)
                                     ; LIB RET  TIME
                                          76
-------
                              APPENDIX F (continued)
           GOTO 1960

1535    FORMAT <"    NO REF",Z>
        IFLl-IQUe. IREF)     i RECOVER REF1 RET TIME
        IFL2»IQ(19, IREF)
        RRT«RET/FL                   »SAMPLE RRT
        R-RRT+. 005
        WRITE (KCHAN.1560) R
1560    FORMAT (F9. 3Z>
        IF COTO 1570
           R-RRTL*. 0005              iLIBR RRT
           WRITE(KCHAN,i960) R
           IF (IREF.EO. 0) COTO 1531
              R.RRT/RRTL+. oos        iSAMPLE RRT/LIBR RRT
              WRITE(KCHAN,1530) R
              COTO 1580

1570       WRITE(KCHAN.1540)
1531    FORMAT(8XZ)
        WRITE (KCHAN,1531)

1560    IFLl-IOdAXl, ION)
        IFL2-IQ(IAX2,ION)
        RF-RFAC*-. 0005
        IF (LFOUNO) WRITE (KCHAN. 1590) RF
        IF (NFIT. EQ. -3. OR. AMOUNT. LE. 0. 0) COTO 1989
           RFC-FL/AMOUNT+O 0005
           WRITE(KCHAN,1590) RFC
           COTO 1500

1589       WRITE (KCHAN,1992)

1990    FORMAT(2X.C11. 4. Z)

     	 PRINT LEAST SQUARES LINE COEFFICIENTS
C
1992
1999
1993
     FORMAT (10X.Z)
     WRITE (KCHAN)
     IF (IFRFILE. EQ. 0) COTO 1994
     IF (ISCAN.LE. 0)  COTO 1994
        IF (NTREES. LE. 0) WRITE (KCHAM 1996)  (LDESC(I), 1-4, 10)
1996    FORMAT (10X."COULD NOT READ  ".6A2.".".A2>
        IF (IFRFP. AND.NTREES. CT.0) WRITE(KCHAN. 1994) NTREES.
     Si               (COEFF( J). J»l, 4)
1994 FORMAT (10X, I9.4(2X,C11. 4»
     WRITE (KCHAN)
     LCNT-LCNT-LPNTRE

     IF (IFQRFILE) COTO 7009 i TRY TO PUT  INFO IN REPORT

1400 IFdND. LT. 1C) COTO 14O2         > LOOP BACK FOR NEXT  ENTRY

                 — FINISHED IF PASSED THRU 1400
     IF ((IFRL. EQ. MC74> '
     CALL FMCLSUCH. »90)
90   MODE-9
     INPUT-O
                          ). OR. (IFRL. EQ. "C76>
                              ;CLOSE . QL
'))  IFRL-0
{FINISHED
                                         77
-------
                              APPENDIX F (continued)
     JF(KCHAN. EQ. TTO) GOTO 1950
        IFCFL. EQ. -" ") WRITE(KCHAN.7373>
1950 LNAMEL-"??"
     JCH—1
     ICH—1
     LCH—1
     UCH1 —1
     UGH— 1
     COTO 9303

C            	FLAG TO UPDATE . RL ENTRIES	
SOOO IFRL-tFL. AND. IFRL
     IF (IFRL) COTO 9002
        WRITE (TTO) "RESPONSE LISTS ALREADY WRITTEN"
        COTO 9004

9002 FORMAT <"  APPENDING ENTRIES ".14." THRU ".14." TO RESPONSE LISTS.")
     IF (M. OR. N) COTO 5001
        N-l  >IF NO RANGE. DO ALL ENTRIES
        M«IC
5O01 FORMAT ("  CREATING RESPONSE LISTS FOR ENTRIES ".14." THRU ".14)
     NTFNDRL-O
     IREFDFLT-0
     IF  NTFNDRL»-1       iALLOW GENTRIES IN . RL
     IF (L LT. 0) IREFDFLT«-1         jDEFAULT RT ENTRIES TO LIBR VALUES
     IFRLN«MAXO(t.N)
     IFRLM-MINO ") WRITE  (TT0.5001) IFRLN. IFRLM
     IF  ") WRITE  (TT0.5002) IFRLN. IFRLM
     IFRF1LE-O       iDON'T PERMIT READ V WRITE ON SAME PASS
     MLCNT-3000
     KCHAN-LPT
     CALL OPENW ("N:".LPT. IE)        iOPEN NULL DEVICE
     COTO 10054      jPLAY LJKE  TTO SO WE GET SET-UPS
                   	UPDATE  .RL O4TRIES	
9020 IF UNO. LT. IFRLN. OR. IND. OT. IFRLM) COTO 9011      i OUTSIDE  UPDATE BOUNI
     IF (IREF) COTO 5021
        WRITE 
-------
                              .APPENDIX F  (continued)
     IF (HILLFLAC. EO. 0) GOTO 19
        CALL FMOPN(IDESC. NCH. *10, IEE)
10      CALL FMCLT(NCH. »11>
11      IF (DFSW1. AND. 2000K) SFILE (11. 4)»0
        KILLFLAC-0
19   IF (STAT(ION).EQ.0) COTO 9008   I ERROR
     IF ULNAME. EO. "—- >. OR. (LNUM. EQ. 0) ) COTO  9003
     IF (LNAME.EQ. "*<0>") GOTO 9003
     IF ((10(26. IREFKEQ. "—"). AND. (10(27, IREF). NE. OM  COTO 9007

C    CREATE A FILE NAME  ( A DESCRIPTOR  IN LDESC)  MADE UP  OF
C    THE LIBRARY NAME AND ENTRY NUMBER  WHOSE RESPONSE LIST
C    WERE ABOUT TO ADD AN ENTRY TO.  ALSO USE  TO CREATE .RL  .
C    FILENAME TO READ FROM.

9100 LDESC<4)-LNAME          jLIBRARY NAME
     Nl-LNUM         iLIBRARY NUMBER
     I3YTE«(LDESC(4).AND.377K). EQ. 0  iONE LETTER OR TWO?
     LDE5C(7)«0
     DO 600O J-1.9           ; CREATE EACH DIGIT  IN  TURN
        ID»H<0>0M+MOD(N1,10) iTHE APPROPRIATE  DICIT
        IB-14+IBYTE-J        ;THE BYTE  POSITION  IN  LDESC
        I31-IB.AND.1         »TOP OR BOTTOM OF WORD?
        IW»< IB-D/2  iWORD POSITION  IN  LDESC
        LWD*LDESC(IW>
        IF (IB1) LDESC(IW)-(LWD.AND. 377K)«-ISHFT( ID.8)
        IF (IB1.EO.O) LDESC(IW)-(LWD. AND. 177400K)+ID
6000    N1-N1/10
     IF (IFRFILE) COTO 9101  iCO  READ .  RL

     JCH—1
     IE-34K
     LDESC d)-"D<0>"
     IHEADOK-0
     CALL FMCHMLDESC. »6O01>
     COTO 6002

6001    LDESC(1)-"1<0>-      ; OPEN NEW  FILE IF NON-EXISTANT
6002 CALL FMOPN(LDESC, JCH,«5004, IEE>
     IF (IFRL. EQ. "<74> ") COTO 6O001 J60O01 CREATES A NEW . RL
        IE-30H
        CALL FMRDdHEAD. JCH. LENH. •6O001. IEE)
        IHEADOK—1

        IF (NTFNDRL.AND.  (ISCAN. EQ. 0)) COTO 6O009     iDON'T HAVE ENUF INFl
C    VERIFY THE HEADER IF FILE EXISTS
           IF (FMH. NE. FMASS)COTO  9010        ;ERROR TESTS
           IF (SMH. ME. SMASS) COTO 9010
           IF (IUH. NE. IU1) COTO 9010
           IF (IUL. NE. 1U2)   COTO 9010
           IF (LNUMR. AND. LNH. NE. LNAMER)  COTO 9O1O
           IF (LNO. NE. LNUMR) COTO 9010
           IF (IFMRH. NE.  10(13. IREF))OOTO 9010         iERROR TESTS ON
           IF (IFMRL. NE.  10(14. 1REF»GOTO 9010         ; INFO IN HEADER
           IF (ISMRH. NE.  IQU9. IREF)) COTO 9010
           IF (ISMRL.NE.  10(16,IREF» COTO 9010
           IF (IUHR.NE. IU1)  COTO  9010
           IF (IULR.NE. IU2)  COTO 9010


                                         79
-------
                              APPENDIX F  (continued)
60009              IE-26K
           CAUL FMPOS(-1,-1, JCH. »5004, IEE)
           COTO 6003

60001           IF (IEE. GT. 0) COTO  5004       jERROR
        IF (ISCAN) COTO 60011
           WRITE  
        CALL FMWRT
        CALL FMWRT(LNAMER. JCH, 2. «5004. IEE)

C    LOOKS TO LHW LIKE THIS JUSTS COSTS TIME—MHO KNOWS WHY
C    THEY O'D IT.   THIS SHOULD CAUSE UNNEC  REREADS OF REF
C    WHY NOT JUST 0 SOMETHING LIKE  JUNK Si COPY IT OUT INSTEAD?
     DO 60006 11-1,35       ; CLEAR REF CMPD  INFO
60006           JUNK(II)»0            iUHY?—BECAUSE FINNIOAN DID IT
X60006          NAMER(II)-0           i WHY?—BECAUSE FINNICAN DID IT
     IQ(42. D-0
     10(43, 1>-0
     IE-41K
     CALL FMWRT(JUNK.JCH.35. »5004. IEE)
X    CALL FMWRT(NAMER.JCH, 35. t5004, IEE)
     CALL FMURTCI0(13. IREF). JCH.4, »5004. IEE)  )FMASSR, SMASSR
     CALL FMWRTUU1, JCH. 2. «S004. IEE)
C    THINK IT SHOULD  BE 10(42-43.1) INSTEAD OF IU1&2

6003 IE-41K
     IF    (MAKES IT EASIER TO CK .-RL VIA EDRL
        IF (IREFDFLT) RET-URET
6004 M1-IDATE(4>-"00"
     IVR»10*ISHFT(M1.-8)*-73     iJAN 73 IS DAY 1
     IF (IYR. LT. 0) IYR«IYR+100
     M1-IDATE(1)-"00"
     MI-10«ISHFT(M1.-B)+W1. AND. 377K
     IDAY-10*(IDATE(2)-"/0M)*ISHFT(IDATE<3)-M0/".-8)-l
     IF ((MOD(IYR + 1,4>. EO. 0). AND. (Ml.OT. 2» IDAY-IDAYfl  i LEAP YEAR
     M1«MINO(12.MAXO(M1,1))
     DAYS»365. «IYRf (lYR/4>+IDAY+f10NTH
     IDAY-DAYS-10000
     CALL FMWRT(IDAY,JCH, 1, »5004, IEE)
     CALL FMWRT
-------
                               APPENDIX F (continued)
     IFL1-I3O4, IREF)
     IFL2-IQOS. IREF)
     IF 
7010 MCH—1
     CALL FMCHK
     IE-34K
     CALL FMOPN (HDESC. MCH. «9760. IEE)

C    CHECK HEADER
     CALL FMRD  >  GOTO 7065 ; TEST FILENAME
7020    CONTINUE
     CALL FMRD  GOTO 7065
704O    CONTINUE
     CALL FMRD(JUNK.MCH, SO. «9760. IEE)
     DO 706O  1-1.SO
        IF . NE. LNUM)  GOTO 7090
           DO 7086  1-1.34
              IF (JUNK(I*4). NE. NAME(I)> GOTO 7090
7086          CONTINUE
           CALL FMRD (JUNK, MCH. LENQL-49. «9760, IEE)    f TEST SCAN NUT1
           IF (lABS(JUNK(l)-ISCAN).GT. 2)  GOTO 7090   »DIFF PEAKS
              CALL DMAD  (IBYTE, LOBYTE, 0. 0. 2. LENQL)
              CALL FMPOS (IBYTE, LOBYTE, MCH. $7090. IEE)


                                          81
-------
                                     APPENDIX F  (continued)
                     CALL FMWRT(JQ(13),MCH,11,»9760, IEE)     iFMASS.SMASS. ISCAN,Rl
                     CALL FMWRT  (IDTLM,MCH.29. »9760. IEE)     > IDTLM,AMOUNT.RAMNT,f
                     CALL FMWRT  (LFOUND,MCH,1, 99760. IEE)     i COEFFICIENTS
                     GOTO 7099       
       7098 MCH—I
            GOTO 1400       iBACK TO THE . QL

       7069 FORMAT 
            WRITE (TTO.7069)  (MDESC(I). I»*. 10). IP
            GOTO 7099

*='•     C    TRY FOR RESP FACTOR  FROM FILE
\     9102 GOTO 9*100       i GO  BACK t  GENERATE  FILENAME
       9101 NTREES-0
            JCH—1
            CALL FMOPR(LDESC.JCH, «917O. IEE)
            DO 9110 1-1,16
       9110    COEFF(I)«0. 0
            MINTRE-O
            RFAMAX-0. 0
            RFAMIN-1.E79    iA VERY  LARGE NUMBER
            IBYTE-0
            LOBYTE-2*(LENH-LENR)
       9121 CALL DMAD  
                  IF  (RFAMIN. LT. 0. 98»RFAM) GOTO 9129        : NOT IN LOW RANGE
                      IF (RFAMIN. LT. 1. 02*RFAM) GOTO  9122
                        RFAMIN-RFAM         >NEW MINIMUM
                        MINTRE-O
                        SMIN-O. 0
                        SMIND2-0. 0   '
                        MINTRE-O
       9122           MINTRE-MINTRE+1        iAVERAGE fc STD DEV ROUTINE
                      SMIN-SMIN+RFAR
                      IF (MINTRE. GT. 1)  8MIND2-SMIND2*
            Si                    ( (HINTRE)»RFAR-SMIN)»«2/(MINTRE«(MINTRE-1> )
                      IF (NFIT. EO. 0)  GOTO 9121

       9129       SX-SX+RFAM
                  SY-SY+RFAR
                  SY2-SY2*RFAR»RFAR
                  RFAM2"RFAM»RFAM
                  SX2-SX2*RFAM2
                  SXY»SXY*RFAM*RFAR
                  IFfNFIT. EO. 1)  GOTO 9121
                      SX2Y-SX2Y*RFAM2»RFAR


                                                 82
-------
                              APPENDIX  F (continued)
              SX3«SX3+RFAM2»RFAM
              6X4»SX4«-RFAM2*RFAn2
              GOTO 9121

5130 IF             »Y-A+BX
        COEFF(2)»< NTREE5*SXY-SX »SY)
        COEFF(1)-(SY»SX2-SX*SXY)
        IFCNFIT. EQ. 2. AND. I. GT. 2) GOTO 919O
           COEFF(2>-COEFF(2>/DENOM   ;8
           COEFF(1>-COEFF(1)/DENOM   »A
           AMOUNT-(AMOUNT-COEFF <1))/COEFF(2)
           SD2-SY2-(COEFF(1)•SY+COEFFf2)*SX Y)
           NCOEF-2
           GOTO 9160

9190    COEFF(3)»SX2Y»DENOM-SX3»COEFF(2)-SX2«COEFF(1)        i Y-A«-BX+CX"2
        DENOM-SX4»DENOM+2»SX»SX3»SX2-
        COEFF<2>»SX4»COEFF<2>*SX2»-COEFF(1>/DENOM                      ; A
        COEFF<2>-COEFF(2)/DENOM                      18
        COEFF<3)-COEFF(3)/DENOM                      *(COEFF(1>-
     «i             AMOUNT»-COEFF( 2»/(2*COEFF<3> >
        SD2-SY2-(COEFF(1)»SY+COEFF(2)«SXY+COEFF(3)»SX2Y)
        NCOEF-3

9160 AMOUNT-AMAX1(AMOUNT. 0.0)
     COEFF(4)-SORT(SD2/NTREES)

C    CALCULATE DETECTION LIMITS IF POSSIBLE & REQUESTED

     IF (IFLIMD. HE. 2) COTO 9190
        DTLM-0.0
        IF )
           IF (NFIT. EQ. I) DTLM-DTLM/COEFF<2>
           IF (NFIT.NE. 2) GOTO 9190
              DTLM-(SQRT(COEFF<2)*«2*4*COEFF(3)»DTLM>-
     fc                COEFF(2»/(2»COEFF<3»
              R—COEFF<2)/C2«COEFF(3>>       ; CALC MAX OF QUADRATIC


                                         83
-------
                              APPENDIX F  (continued)
              IF (COEFFO). LT. 0. 0) RFAMAX-AftlNl (R, RFAMAX)
              GOTO 5190

5170    AMOUNT—I. 0  {INDICATES UNABLE TO CALC
5190 CALL FMCLSCJCH,t5192>
5192 JCH—1
     GOTO 14001      (RETURN  TO AMOUNT CALCULATIONS

                                     	 ERROR  MESSAGES •
                  ;t> TEST AGAir
5003

sooe

5007

5010

IERR-1
GOTO 8904
IERR-2
GOTO 8904
IERR-6
GOTO 8904
IERR-7
GOTO 8904
5004    ERRMESSCS. 3>-ISHFT{IE/8. 8)*MOD.  K-l,13)
B900    FORMAT(1X16A2"<7>'<>
        IF (OFSU1. AND. 20QOK)  OFILE(11. 4)-OFILE<11. 4>+1
        NCH—1
        IE-34K
        CALL FMOPNCIDESC. NCH. *8901. IEE)
        IE-26K
        CALL FMPOS(-1.-1. NCH. «8901. IEE)
        IE-41K
        CALL FHWRT(ERK,NCH, 3. «89O1. IEE)
        CALL FMWRT(ERRnESS(l, IERR).NCH. 13.48901. IEE)
        CALL FMWRTUCR.NCH, 1. »8901, IEE)
        GOTO 8903
8901    URITE (TTO.8903)  IE.IEE
8903    FORMATC CAN'T WRITE ERRORS TO  DISK; OPER: "016"
        CALL FMCLS(NCH. «9303)
        GOTO 9303
            CODE:"OI6"<7>")
8800 URITE(TTO.8810)  IE. IEE
8810 FORMATC'  IDOS ERROR"/- OPERATION-DIS-
     CO TO 9004
CODE"OI6)
9700 IF<(INPUT.AND. 377K). EQ. 40K)  INPUT-INPUT-40K
     JCESC(6)«INPUT
     JDESC(10)-"ME"
     CALL TPUSH(DFILE(1.6>,«9750. IE. IEE, JDESC )
     GOTO 930O

9750 FORMAT("1FILE:  "6A2"."A2,Z)
     WRITE(TTO.9750)  (JDESC(I).1-4.10)
     GOTO 8800

9760 WRITE (TTO.9750)  (MDESC(I). 1-4. 10)

                                          84
-------
                             APPENDIX F (continued)

     GOTO 8800

9770 URITE(TTO,9750)  (DFILE
-------
                                     APPENDIX G


                              Listing of  Program MATH

MATH (REV 49.  9/30/82) ACCEPTS THE PO-LOWING COMMANDS:

0 (H)        (DISPLAY (HARDCOPY) STAT LIST, STACK. * STOPACE REGISTERS
K (P)        (KEEP (GET) STORAGE VALUES      I       I INITIALIZE STAT VAR
E (Z)        »EX IT TO nSDS                   0       »HARDCOPY THIS PAGE
«XY  iDO nCTHOD LWHATHXY. ME

C(J) lCLEAR THE LAST (J) ENTRY(IES) IN STACK. J<0 ALL ENTRIES
C'      »CLEAR STORAGE (ENTRIES J THRU K)
S J  >STORE THE LATEST STACK VALUE IN REGISTER J
R J  iRECALL STORAGE REGISTER J TO THE STACK

J    ;ENTER J IN THE STACK
!J   iENTER STAT VARIABLE J IN STACK
T('.">        jENTER RET. TIME (SEC) OF SCAN  IN STAT LIST (1) INTO  STACK
     ;T'(T")  0 EXECUTE Al, A2, OR  A3
              RANGE I TO J
B';A1;A2;A3  »LIKE 8, THE 2 PRECEEDINB STACK VALUES SET RANGE

«J(.K)        iPUT LATEST STACK VALUE INTO STAT LIST(J) AS AN INTEGER
     ;K-1    AS A UHOLE NUMBER WITH THE FRACTION OCCUPPYING J*l
     
-------
                          .APPENDIX G  (continued)
MATH49. FR                9/30/84

PARAMETER TTO-10. TTI-10, LPT«2. DSK-1. I«Lf1-33

COMMON /CDE5C/ HOESCt11),MDESC<11>. IDESC(11), JDESC(11>,HSDESCC11)

DIMENSION ITOTL<0:3>. XFREE<0:3),tUSEDCO:3).IRSVD(0:3>.I8AD<0:3>,
li          LTEQ«T(7).NOSKIP(7)

INTEGER IUSPARWC20)

COMMON /CLZBR/ USPARW( 10), JUNKOO). NAMEC36)

COMMON /CNMFN/ N.M.ULI. L2.FN,FHFL. FU1. FL2

COMMON /CSTAT/ ISTATO3), FSTATO3). FSTORE< XSLM), FSTACKCISLM)

EQUIVALENCE
        (IFSTO.F8TORE).
        (USPARW. IUSPARW).
        (URET.USPARU(l)),
        (•AREA. USPARW(2)>.
        (UP1.USPARW(3».
        (UP2. U8PARW(4) ),
        CURRT. USPARUC9)>.
        (UMASS. U8PARU(6».
        (UAMNT.USPARU(7»,
        (LNAMER. USPARW(B)),
        (LNUMR.USPARW<9)).
               INST(3). SAMPLE (32). DATE (4). RUNTIME. ANALI8T<4),
t>       FORMULA(IO). ICONDIT10NS(32).8UBMITTEO<4>, ACCOUNTC4).
*       NCALXB<11>.NDATAF(M>,
li       DFSW, DFSW1.DFILE, SFILE-
Si       HI MASS. SCNFCN. THRESHOLD.
li       iAMPINT. BASE. HIREF, OPSC/«N

COMMON /CHAIN/
&       NPROC. DFSW, DFSW1. ITEMP(lS).
Si       DFILE(12. *>.8FIUE(11. 4).
Si       INSTDO). IREFTABLEdl ).
Si       2ADD1. ZADD2. ISUB1. ISUB2, ISUB3. ISUB4,
S>       JADD1.LIBRNAME. LIBRNUMB.IBUF.
Si       I6CN<49). XACa(lOO). IDATC49)

EQUIVALENCE
Si       (ITEMP1. XTEMP).
S.       (ITEMPI3. ITEMP(J3».
«c       (ITEMP14, ITEMP(14».
Si       < ITEMP19. XTEMP <19».
Si       
-------
                         APPENDIX 6 Ccontlnued)
EQUIVALENCE
        (NOATAF. ISCN(l)),
        (LOWMASS. ISCNU2)),
        (HIMASS.ZSCN(13)>.
        (UPTIME. ISCNU4) ).
        (DOWNTIME, ISCN<16».
        (TOPHOLD. ISCN(19».
        (BOTTOMHOLD, ISCN<20)>,
        (BCNFCN. ISCN(2S»,
        (IACCVOL. ISCN<23>>.
        (ITCON, ISCNC24M,
        (JADCS, ISCN(2S».
        (MPT, ISCN(26».
        .
        (THRESHOLD.  ISCN(39».
        (MRATE. XSCN(36».
        (8 AMP I NT, I8CNO7)).
        (MAREA. ISCN<38)>.
        (MINUIDTH. ISCNO9) ).
        (HINFW,ISCN<40».
        (I1SLN. XSCN(41».
        (ISAT.  1SCNC42M.
        (ITRLR.ISCN(43)).
&       (MZERO. ISCN(44»,
It       (MFULL. ISCNC4S))
FOR ACQUISITION PARAMETERS
EQUIVALENCE
        (DATE,lACQ(l)).
        (RUNTIME. IACQ(9».
        (NSCANS. IACQ(6».
        (MSCAN3. IACQ(7».
        (WEIGHT.IACO(B)>.
        (SAMPLE. IACOUOM.
        (ICONDITIONS. IACQ(42> >.
        (SUBMITTED. IACG(74»,
        (ANAL1ST,IACQ<78)>.
        (ACCOUNT, IACQ<82».
        (FORMULA.IACQ<86> >
FOR ACCUMULTED  INFO.
EQUIVALENCE
&        (MINAREA, IDATCD),
S<        (MERGE.IDAT(2)>,
li        (IATOL. XDATC3»,
&        (ITOL. IDAT(4».
&        (LASTPEAKS. IDATO) ).
&        (IDEF, XDAT(6».
&        (INOCT, IDAT(S) ).
S>        (ICUCT, IDAT<9»,
Si        (IBKCT. XDAT(IO)),
Si        (SCNRATIO. IDAT(ID),
S<        (JSAMPINT. IDAT<23».
Si    .    (JftATE. IDAT<26»,
(ORIG DATA FILE NAME
(LOW MASS FOR SCAN
lHI MASS FOR SCAN
(UPSCAN TIME (IN SECS)
iDOWNSCAN TIME (IN SECS)
JHOLD TIME AT TOP (SECS)
-------
                              APPENDIX  6 (continued)
             CJACCVOL. IDAT<27»,     I CALI ACC VOL
             >,         I BASE INDEX.  COMPUTED VALUES
             OTOT, IDAT(44».         I TOT ION
                  i PEAK COUNT
     DATA JDESC/"D<0>", 0, 1. "LIBRARY<0>". 0, 0. "LX", O/
     DATA KD£SC/"D<0>". 0. 1. "MATH". 4*0. "HE". O/
     DATA MDESC /"1<0>". 0. 1. "BOMATH".3*0, "99". O/
     DATA HSDESC/"1<0>".0. 1, "BOMSDSMSDS". 0, "99". O/

1801 FORMAT dOX. " MATft   REV 49   9/30/84 "/)

     LNAMEL-"??"
     LI8READ-0
     LCH— 1
     LCH1—1
     LNAMEL-0
     DO 90 1*1.7
        UTEOCT(I)«0
90      NOSKIP(I)-0
     METHOD- I

     CALL CTINT(ICTD)
     IF(ICTD) eOTO 9001

     CALL IJ1NM    i GET JOB *
     HSDESC<4).MDESC(4>
     CALL lUSNMCnSDESCO))

C    NOW OET ACOU PARAMETERS IF NECESSARY ft POSSIBLE
     ZF (NDATAF) GOTO 99     i ALREADY HAVE SCAN P ARAMS
        IE"34K                               tCET ACOU PAR AM FROM »1
        CALL FMOPR(SFILE11. ICH. «99. IEE)
        IE-4OK
        CALL FMRDCNDATAF, ICH. 190. *99. IEE)    J READ ALL IN CASE .MI
        CALL FMCLSdCH. «99>
        COTO 99

•5      FORMAT C CAN'T READ ".7AS,"!  ACQUISITION PARAMETERS ZEROED'
        CALL FMCLSdCH. »99)
        WRITE (TTO. 99) (SFILEJ I.  l> , 1-4. 10)
        DO 94 1*1.49
           XSCN(I>*0
           IDAT(I)*0
           IACO(I)*0
96         IACQ(101-I)-0

99   CALL STINTtAOOOK)
7373 FORMAT ("1"2>
    , ICC-0
                                         89
-------
                               APPENDIX G  (continued)
     GOTO 909

     	 CET THE STAT VARIABLES —
910  WRITE (TTO) • MATH INITIALIZED "
909  DO 16 1*1.33
16      ISTAT-0
     00 17 IU-0. 3            JHOW MUCH SPACE WE HAVE
        1-10*30
        CALL SPACEUTOTLCIU). IFREEUU). IUSEDUU), IRSVD(IU). IBAD(IU).
     Si               IU. IE. IEE)
17      ISTAT           i  !30»!33
     DO 999 J-1.9
        K-0
        Kl-0
        COTO (979.979.979.619.621. 622. 623. 624. 990). J

975        DO 9790 1*1.11    i DATA. CALL !> AUX FILES
9790          IDESC(I)-SFILE
           OOTO (981.982. 983). J

9B1           K-IADD1        > ! 1
              GOTO 969

962           IF (NDATAF) K-OSCAN    i  !2
            .  IDESC<10)-"TI" 
           CALL CTSCNCK1. IDESC. «590. IE.IEE)
           OOTO 990

619        JDESC(7)-"Y<0>-*LIBRNAHE/2S6       i LIBRARY
           JDESC(8)-(L1BRNA«E. AND. 377K)*296
           IEE-12
           CALL OTLENCKl. JDESC. »990.IE. IEE)
           K-LIBRNUMB
           COTO 990

621        KK*22     iNAMELIST
           OOTO 639

622        KK»4      JLIBR LIST
           COTO 639

623        KK-2      (SCAN LIST
           OOTO 639

624        KK-54     
-------
                                           APPENDIX G  (continued)
             990     ISTAT(J)-K
                    ISTAT
                 ISTAT(20)»IBUF. AND. 7
                 IF (ICC) OOTO 901
                 COTO 2002

             C                     	  CLEAR  STORAGE 	
             2000 IF (IFL. ME. "' "> GOTO  2100
 «   "            IF (N.CT.0)  COTO 3009
 S-  *        2002    N-l
                    H-ISLM
                    OOTO 2010

             2009    N*niNO(N.ISLH)
i                    H-MAXOtN.fl)
                    H»HINO(I1. ISLfl)
             2010 DO 2019 I»N,n
             2019    FSTORE(I)*0.0
                 IF (ICC) WTO 901
                 COTO 2101

             C                     '-'•   CLEAR  STACK 	
             2100 IF (N)  2101.2102.2104
             2102       N-l        i DEFAULT  IS  LATEST ENTRY
                       OOTO 2104

             2101    N-1SLH        i CLEAR THE ENTIRE STACK
j                    1SPT-ISLM
<             2104 N»HINO(N. ISPT,ISLM)
             2109 IF (N.LE. 0)  OOTO 9O1
                    FSTACM ISPT)-0.0
                    ISRT-ISPT-1
                    N»N-1
                    OOTO 2109
             9001  CALL CTOBF      . FLUSH TTO OUT
                  IFCICTR  EO. 2000K)  COTO 9002
                  URITE(TTO) "*D"
                  OOTO 9004
             9002  DFILEU. 9>-0    » STOP RROC
                  WR:TE "~z"
             9004  CALL RESET            'FLUSH LIST
             9009  CALL CTIBF
                  CALL STINTC4000K)
                  KCHAN-TTO
                  IDSW-0
                  OOTO 9302

             901  IDSU—1  (SET DISPLAY REQUEST SWITCH
             9300  KCHAN-TTO
                  CALL ICETINCINPUT. IFL. IBIT. 9. N. FN, »9004, C9301)
                                                      91
-------
                              APPENDIX G (continued)
     GOTO 9340

9301 I"DFILE<1.6>    >WILL BE O  IF  TTO COMING  UP
     CALL TPOP(DFILE(1,6>.»9770.IE.IEE)
     IF (METHOD. CT. I) HETHOD-METHOD-1
     XF(I> GOTO 9300 iMORE DISK  STUFF AVAL

9302 IF(IDSU) GOTO 1000      (00 DISPLAY
     WRITE
     IF (METHOD. CT. 1) HETHOD-METHOD-1
     CALL 1CET1(INPUT.IFL. IBIT. 9.N.FN, 99004. *9301)
9340 IF (LTEOCTCMETHOD>. EO. 0) OOTO  9349
        NOSKIP(METHOD >-NOSKIP < METH OD >«• 1
        IF 
<76>

   ')
                         GOTO  9100
                         COTO  9190
                         COTO  3600
                         COTO  3900
                                     JCET METHOD FILE
                                     iMULTIPLY
                                     iDIVIDE
                                     iPUT STACK VALUE  IN  ISTAT
                                     iSTAT INTO STACK
                          ") COTO 9200
                          "> COTO 9290
                          OOTO  4900
                          OOTO  2700
9342 IF (INPUT. EO. 0) OOTO  93OO
     IF (INPUT.EQ. "ID") CALL  8MSDS
     IF (INPUT. EO. "+ ") COTO  9000
     IF (INPUT. EO."- ") OOTO  9O90
     INPUTH-INPUT/296
     INPUTL-INPUT. AND.  377K
     IF (INPUTH. CE. ("  O-.AND. 377K)
     tr
     IF (INPUTH. NE. ("
     *
                                     i FOR LACK OF ANYTHING ELSE TO 00

                                     (ADD
                                     iSUBTRACT
                                             9". AND. 377KM
                                              iNUMBER
                /296) AND. INPUTH. NE. ("-  */296»
                                      GOTO  9341       ;NO SIGN
                                   AND. INPUTH. LE.
                                     COTO 3920
        IF (INPUTL. OE. (" 0". AND. 377K). AND. INPUTL. LE. ("  9". AND. 377K»
     It                               GOTO  3920        i SIGNED NUMBER
           GOTO 2700  iERROR

9341 INPUT-(INPUT. AND. 177400K)*40K
     ICC»(INPUT-"t ")/296
     IF( ICC. LT. 1. OR. ICC. GT. 26) OOTO 2700
     GOTO(
             2700.
                      B BOUNDARY CONDITIONAL
                      C CLEAR FSTACK OR C' CLEAR FSTORE
                      D
                      E
              4900.
              2000.
              1000.
              9128.
              2700.
              2700.
              1001.
                     i H
                                          92
-------
                              APPENDIX G (continued)
             910.     JI INITIALIZE STAT LIST FROM MSDS
             2700,
             911,     iK
             2700.
             2700.
             3940.   iN
             2700.
             913.     iP
             940.     i Q
             3960.   iR RECALL VALUE FROM STORE TO STACK
             3700,   < S SAVE VALUE IN STACK IN FSTORE
             4100.   *T GET TIME
             2700.
             2700.
             4000.   ;W WRITE MODIFIED STAT VARIABLES TO STAT POSITIONS
             3800,   i X EXCHANGE CURRENT It PRECEEDING STACK VAR
             4191,   »Y GET VARIOUS UBR PARAMETERS
             9128JICC        tl
                EXPLAIN COMMANDS —
2700 URITECrrO. 7373)
     KCHAN-TTO
     IOSW*0
2710 CALL OPENRCi-EXPLMATH. D8".DSK. IE)
     IE-0
     CALL FCOPY(DSK. KCHAN. «9039. IE.IEE?
9035 CALL CLOSE(DSK, IE)
     IF(KCHAN.NE. LPT) GOTO 9O04
     URITE(KCHAN.7373. ENO-9036. ERR-9036)
     IF(IFL. EQ. "* "> WRITECKCHAN.7373. END-9036. ERR-9036)
9036 CALL CLOSE(KCHAN, IE)
     GOTO 9300

940  KCHAN-LPT
     CALL OPLPTCLPT,«9004)
     OOTO 2710                                          '
C	EXIT	
912B ISCN(1)»0
     IBUF«0
     CALL RESET
     CALL LOADITCEXEC")
                DISPLAY OR HARDCOPY VARIABLES Ic STACKS
1000 IDSU-0
     HLCNT-34
     URITE
-------
                              APPENDIX G  (continued)
1910




1919

7318




1917
        FORMAT OX. IS, SX. Z>
        IF (I.EQ. 8. OR. I.EQ. 9. OR. I. E0.29) COTO  1919
           WRITE (KCHAN,1919) ISTAT(I)
           OOTO 7319

           FORMAT  <4X,I6>9X,  Z)
           WRITE (KCHAN,7319)
        FORMAT U9X.Z)
        IF (LOT. ISPT) OOTO  1917
           WRITE (KCHAN,1917) FSTACK(I>
           GOTO 1919
           FORMAT (4X.C11. 4. Z)
           WRITE (KCHAN, 7319)
1918    IF (I.LE. ISLM) WRITE  (KCHAN,1917) FSTORE(I)
1900 WRITE (KCHAN)
     IF (KCHAN. EO. TTO) COTO 1990
        WRITE (KCHAN.7373)
        CALL CLOSE (LPT)
1990 OOTO 9300

C909 CALL FMCLS (ICH.«910>    i ERROR  CETTINC STORED VALUES

911  1CH--1
     IE-34K
     CALL FMOPN (MOESC. ICH. tlOlMEE)
     IE-4JK
     i-a•isun
     CALL FMURT (IFSTO,ICH. I. »900, IEE)
900  CALL FMCLS (ICH.•1011)
     ICH—I
1011 IF (INPUT. EO. "K ") OOTO  9300
        CALL STINT (4OOOK)
        COTO 901

913  IE-34K
     CALL FMOPR (MOESC.ICH. •8800. IEE)
     I-2«ISLM
     CALL FMRO (IFSTO. ICH.ISLM.*8800. IEE)
     COTO 900

9700 IF((INPUT. AND. 377K). EQ. 40K)  INPUT-INPUT-40K
     KDESC<*)»INPUT
     KDESC<10>""ME"
     CALL TPUSH(DFILE<1,*>.*9790. IE, IEE. KDESC)
     METHOD-METHOD*!
     IF (METHOD. CT. 7)  COTO  8799
     COTO 9300
C    CODE  INVOLVED  WITH  MOVING  NUMBERS  BETWEEN VARIOUS
C    STACKS t WITH  CETTINC  INFO FROM LIBRARY
                PUT  VARIABLE  INTO STACK
3900  IF  (N. LE. 0. OR. N. CT 33)  COTO 8790        ; INVALID
      IF  (N. EQ. 8  OR. N. EO. 9. OR. N EQ. 29) COTO 8790
         FNTRY»1STAT
                                          94
-------
                              APPENDIX G  (continued)
        GOTO 3550

3520 FNTRY-FN        iVALUE FROM GETIN

3590 IF (ISPT. LT.ISLM) GOTO 351O     i IF NOT ENOUGH ROOM IN THE STACK
        DO 3505  1-2.ISLM             I PUSH OUT THE OLDEST ENTRY
3505       FSTACM I-1)-FST ACM I)
        ISPT-ISLM-1
3510 ISPT-ISPT+1
     FSTACM ISPT)-FNTRY
     GOTO 901

3560 IF (N. LE. 0.OR. N. GT. ISLM) GOTO 8600      iVALUE FROM STORAGE REGISTER!
        FNTRY-FSTORE(N)
        GOTO 3550

3540 IF (ISPT. LE. 0) GOTO 8950        I REPEAT LAST ENTRY  IF THERE WAS 1
        FNTRY-FSTACK(ISPT)
        GOTO 3550
                PUT VALUE FROM STACK INTO  ISTAT
3600 IF (N. LE. 0. OR. N. GT. 33) GOTO B750        * INVALID
     IF (N. EQ. 6. OR. N. EG. 9. OK. N. Ed.  29) GOTO 8750
     IF (N. OE. 20) GOTO 8751  ; FORBIDDEN LOCATION
     IF (M. LT.O. OR. H. OT. 2) GOTO 8759  iINVALID ARGUMENT
     IF -ISTAT(N»*10000*. 5    tFRACION
           GOTO 3650

361O IF (FSTACK(ISPT).NE. 0.0) GOTO 3615
        I8TAT(N)-O
        ISTAT(Nfl)»0
        GOTO 3650

3615 TEMP-ASS(FSTACK(ISPT))
     ISTAT(N*I)«ALOGI0(TEMP)
     IF (ISTAT(N*l). LT.O)  ISTAT(N*1)-ISTAT(N»l)-l
     ISTAT(N*l)»ISTAT+0. 5
     IF (FSTACK(ISPT).LT.0.0)  ISTAT(N)»-ISTAT(N)

3650 GOTO 901        i BACK FOR NEXT INPUT

3700 IF (N. LE.0.OR N. GT. ISLM) GOTO 8600
        F8TORE(N)«FSTACK(ISPT)
        GOTO 901

3800 IF (ISPT LT.2) GOTO  8990         i EXCHANGE
     TEMP«FSTACK
-------
                               APPENDIX 6 (continued)
 C    	TRANSFER FROM ISTAT TO BTAT VARIABLE LIST
.4000 IADD1-ISTATU)
     JSCAN«ISTAT(2>
     JADD1"ISTAT(3>
     LIBRNUMB»ISTAT(4)
     DO  400S I»8. 7
 4009     DFILEU2. I-4)-ISTAT(I>
     DO  4010 I«10.19
 4010     SFILEU-8,4)*ISTAT(I)        i ! 10 THRU !19
     eOTO  901
 C     ----- DO VARIOUS TIME RETRIEVALS fc CALCS ---
 4100  IF  (IFL. EO. "<134> «) GOTO 4120
         IF (IFL) COTO 4190
            FNTRY-ISTAT(l)*(UFTIME+DOV*n>IME*TOPHOLD+BOTTOMHOLD>
            COTO 3990

 4120  IF  USPT.LE. O> GOTO B99O
         FSTACK ( ISFT)«AINT(FSTACK ( 1 5FT) /
      ti             +0. 9)
         GOTO 901

 4190  IF   ". AND. IFL. ME. "O»2> "> COTO 8799        J ' OR  "
 4191  LIBNTRE»ISTAT(4>
      IF  (LIBNTRE. LT. 1. OR. LIBNTRE. OT. 1ST AT (24) ) GOTO 8799
      IF  (LIBNTRE. EQ. LIBREAD) COTO 4152       i NO NEED TO REREAD
         CALL URDQ (LIBRNAME. LNAMEL. LIBNTRE. LCH. LCH1, IXX. JUNK. JUNK.
      *               JUNK. NAME. MUU , USP ARM. 98800. IE- IEE. «89CO >
         LNAMELH. 1 8RNAME
         LIBREAD-LIBNTRE
         DO 4199 I»l. 10
 4199        IF(IUSPARW(I*I). AND. 1)  USPARU(I>«0        i BET UNDEF TO  0
 4192  IF  (ICC. EQ. 29) GOTO 4200        PARAMETERS OTHER THAN TIME
      FNTRY-URET
      IF  (IFL. EQ. "<42> •) FNTRY - URRT
      GOTO 399O

 C     STUFF FROM EDLL TO READ FORMULA t> CAS •
 X     CALL LBFyRN(FORMW. ISTR)
 X3100        FORMAT (1XA2T4. 19": "14. IX. S9A2, T42. SOAS)
 X     WRITECKCHAN, 3100) LBNMT. LB IND. MhU. ISTR. (NAMEU( I ),!•!. 20)
 X     GOTO 3400
 X3SOO        FORMAT (/1XA2T4, 19":   "39A2)
 X     URITE(KCHAN, 3200) LBNMT, LBIND, (NAMEW( I ) , I«I. 39)
 X     MA-0
 X     DO  3210 !•!. ICNTU
 X     K-AREAU(I)
 X     IF(K. LT. MA) GOTO 3210
 X     M»I
 X     MA'K
 X3210        CONTINUE
 X     M*MASSU(M)      .BASE MASS
 C     END STUFF FROM EDLL
 C    PUT INDICATED LIB VALUE IN STACK
 4200 IF (N. LT. 0. OR. N. GT. 9) GOTO 8799
                                          96
-------
                              APPENDIX G (continued)
     GOTO (4210. 4220. 4230. 4240,4290. 4260) N

4210    FNTRY»UAMNT  (AMOUNT
        GOTO 3950

4220    FNTRY-UP1    iUSER FARM 1
        GOTO 3990

4230    FNTRY-UP2    (USER FARM 2
        GOTO 3990

4240    FNTRY-nWW    i HOL WT
        GOTO 3990

4290    FNTRY-UMASS  i QUANT MASS
        GOTO 3990

4260    FNTRY-URF    ;RESP FAC
        GOTO 3990
C    	 SET UP FOR CONDITIONAL EXECUTION OF OPERATORS
4900 IF (ISPT. LE. 0) GOTO 6990
     IF (ICC.NE. 2) GOTO 4909
        IF (IFL. NE. -<47>") GOTO 4902
           IF (ISPT.LT.3) GOTO 8990
           FN-FSTACK(ISPT-2 >
           FW«FSTACK tISPT-1)
4902    IF  GOTO 0799      ; PROPER BOUNDARIES?
4909 NCSK1P(METHOD)— 4
     LTEMT( METHOD >»2
     tF (FSTACK(ISPT).LT.FN) LTE08T( METHOD>«O
     IF (FSTACK(ISPT).6T.FM) LTEQCT"FSTACK(ISPT-1)-FSTACK(ISPT)
     GOTO 2102

9100 IF (ISPT. LT.2) GOTO 8990
     FSTACK(ISPT-1)-FSTACH(ISPT-1)*FSTACK(ISPT)
     GOTO 2102

9190 IF (ISPT.LT. 2) GOTO 8990
     IF (FSTACK(ISPT).EO.0. 0) GOTO  8900       iPREVENT DIV  BY  0
     FSTACK(ISPT-1)-FSTACK(ISPT-1)/FSTACK(ISPT >
     GOTO 2102

9200 IF (ISPT.LT. 2) GOTO 8990
     FSTACK (ISPT-1 )"AMIN1 (FSTACM I SPT). FSTACM ISPT-1) )
     GOTO 2102
                                         97
-------
                              APPENDIX G (continued)
9290 IF CISPT.LT.2) GOTO 8950
     FSTACMISPT-i)«AMAX1(FSTACK(ISPT), FSTACK(ISPT-1 ) )
     GOTO 2102
C    	 ERROR MESSAGES
C    	— GRIPE ABOUT ILLEGAL STAT POINTERS 	

8600 FORMAT C POINTER OUT OF BOUNDS")
     WRITE (TTO.8600)
     GOTO 9004

8750 FORMAT (IX.17," 13 NOT A ".Z>
     WRITE .IFL.FSTACK
     WRITE(TTO.9750) (JDESC(I). 1-4,1O). IE, IEE
     GOTO 9004

9770 WRITE(TTO,9750) (DFILE(I, *).1*4.10), IE. IEE
     GOTO 9004

     END
                                          98
-------
                                      APPENDIX H

                              Listing of Procedure  SEEK!
C DDSEEH16. OS     4/17/84
  CDSEEK. 06 18 A TEXT FILE IN THE FORMAT RE3UIRED BY
THE INCOS TEXT EDITOR (GE> MACRO "PRLOAD". WHICH 18 APPENDED TO
THE END OF THE FILE.

  TO GENERATE THE  SEEK! . PR FIUES ENTER QE FROM IDOS WITH THE
COMMANDS:
  *0£
  •EYDDSEEK16 OS
THEN POSITION THE  CURSOR THE AT START OF THE LINE WHICH BEGINS
WITH ".U2»"  * ENTER "XAQA" 3
 U2«3LSC BEGIN PRLOAD 3»OL. UOSC END PRLOAD J«. U100. OlXVtOO, aiK»Q2JL»-32.<0 PEAK FOUND BUT FAILED <*UAL CRITERIA
                 ADDITIVE -16     FAILED R/P
                                -8      FAILED LOW F/P
                                -4      FAILED HICH F/P
                                -2      1 OR MORE MASSES SATURATED
                                -1      ENHANCED
                 >«O    PEAK FOUND,  PASSED QUAL CRITERIA
                 ADDITIVE       1       REQUIRED ENHANCEMENT TO PASS F/P
                                2       I OP, MORE MASSES SATURATED

        13-19    ARGUMENTS RETURNED BY SEAR.  LIBR.  ETC.
                                          99
-------
                               APPENDIX H  (continued)
CINITIALIZE STAT VARIABLES AND .OR FILES
                         C  SEEK 1. PR 3
ERASE
IF  !S1
SET1 fl
SET4 NB
RUN HATH(K;E> C CLEAR   HATH STORAGE FILE 3
C CREATE METHOD FILES  3
RUN MEPR
RUN PIEPR(I;MATHT3i \;R6; ! 19» •< . 9) *i t!6. ! 1*< Xi Ci 11 00. lO4i -14; O; -16; X, C; +; \; W, fci)
RUN MEPR(I;MEPRTliC3i \iFILEi \;C3i\iPi\»C3>\s*/N i\;C3iU*C>
RUN M£PR
RUN LURPRT(CiE)  C  START A NEW REPORT 3
CSEARCH SPECTRUM USING NBS LIBRARY]
PAP ( It V20GOO, F. 39. 320; C; N<2. 3. 3; U296. D; E)
SETS
CPRCCESS SCAN NUMBERS FOUND BY MAP.  USING LIBRARY3
SEEK 1 A
CHARDCOPY  .OR FILE 3
RUN LWRPRT (F2)H'37;E)
SEEKT2     t RETRIEVE ORIGINAL FILENAME 3
C END SEEK 1. PR 3


                         t SEEK1A. PR 30ETS
SET 4 NB
EDLL <-;UiE>
CPASS THREE COMPOUNDS WHICH MOST CLOSELY MATCH SPECTRUM3
UIBR ( ') T700< U39. 320; U! 39. 320; F; X. S. 3) J< 1; E> /V
(DECISION  LOOP.  TESTS * OF LIBRARY ENTRIES FOUND 3
SEEK IB
CURITE COMPOUND  NAME. FIT. PURITY. RFIT. F/P, I R/P TO  .OR  FILE3
RUN LWRPRT (>;£)
LOOP
C END SEEK 1 A. PR  3


CINITIALIZE STAT VARIABLES IF NO LIBRARY B4TRIES FOUND]
                         C 8EEK1B. PR 3SEEK1C
SET* XXttl  C NO LIBRARY MATCH.  GIVE IT A DUMMY NAME  FOR  RPRT 3
SET10 ,•8192
SET 14
SET 17
SET 18
SET 19
RETU
 C END SEEK1B. PR  3
                                          100
-------
                              APPENDIX H  (continued)
CCALCULATES QUALITATIVE PARAMETERS IF A LIBRARY ENTRY IB
                        C 8EEK1C. PR 3IF !26
CCALCULATE F/P AND R/P OF BEST FIT OF THE THREE COMPOUNDS FOUND  IN LIBR. 3
RUN MATH(tT2; tT3; l)-i*10i WiE)
SET 14
IF SEEK IB «4!10
SET 10 . '10
RETU SEEK1B
C END SEEK1C. PR 3

                        C BEEK1L. PR  PROCESS A . NL  THRU SEEK1 3
CETN
SEEK1
LOOP
C END SEEK1L. PR 3
C BEGIN PRLOAD 3. UO.ZUZ<24 BPXL BRACXSP>" NOT FOUND END;
   ELSE
   3. Ul S. PR«; C IF ".PR" CAN'T B FOUND END)  ELSE
      3.US02-01-10-LC IF PRNAME. PR HAS A VALID t OF CHARS THEN
         30L. U3G1.02XXt STORE PRNAME. PR
         30ZJI.SC END »CXtt/ J«U4«/tOLXYK«C CREATE A SEARCH SUDR   IN Y
         3QOJQYQ4; C IF " END PRNAME. PR '6
            2ZJIE03:»CXtI/»03.09W«EC»/»C 9EATE SUBR TO WRITE PRNAME. PR
            3I~A«exi URITTEN*13«I/»/«C l> PLASH MESSAGE
            I-L2XW2KQWC I. EXECUTE SUBR
            309J-2D. UO'CCLEAN UP li SET POINTER TO END OF PRNAME. PR
      3C  END PRLOAD 3
                                        101
-------
                                      APPENDIX I

                              Listing of  Program LWRPRT
LWRPRT (REV 51.  6/20/83.  LOOK9 COMPATABLE) COnnANDS:

0 (H>  <'J>  (DISPLAY (HARDCOPY) . OR FILE
             I' APPEND FILE RPRTHEADR. OS TO 1ST PACE OF REPORT
             »IF NO FORM FEED DESIRED BETWEEN RPRTHEADR AND
             i BODY OF REPORT, SET J-NJMBER OF LINES IN RPRTHEADER.OS
E (Z)        ; EX IT TO HSDS                   O       IHARDCOPY THIS PACE

F J  iOUTPUT FORMAT J«0 (DEFAULT) DUMP
     ;J»l    NAME. OUAL «• QUANT SUMMARY (WALLING FORMAT. MESSAGES
     ;        DEPENDENT ON STAT VARIABLE 10 AT TlflE OF »
     iJ«2    NAME ti OUAL INFO
     .J-3    NAMES ONLY

<    ;INITIALIZE  .OR FILE WITH HEADERS FROM DATA FILE
::    .APPEND INFO FROM LIB ENTRY * STAT VARIABLES 1.3.4.10-19,2? !. 28
     .TO  GR FILE
     .< QUANT PARAMETERS MAY BE INSERTED BY LUOUAN REVS > ico>


 2R FILES ARE GENERATED IN PART BY LVAPRT. THEY ARE USED TO COMBINE
QUALITATIVE * QUANTITATIVE INFORMATION FROM SFMCS/EMD/PAB/EMSL/RTP
AUTOMATED CC/MS DATA PROCESSING.  QUALITATIVE INFORMATION IB PASSED FROM
THE STAT VARIABLE LIST UPON EXECUTION OF THE ">' COMMAND.
QUANTITATIVE INFORMATION HAY SUBSEQUENTLY BE INCORPORATED BY
LWQUAN (REVS > 100).
HARDCOPY FROM LURPRT PROVIDES COMPACT REPORTS.
THE . OR FILES MAY BE TAPED FOR ARCHIEVAL STORAGE 8,/OR DATA TftANSFERRAL.
                                          102
-------
                               APPENDIX 1 (continued)
C    LWRPRT91.FR             6/20/B4
C    STATIC INTERPRETED ACCORDING  TO LOOK9
     PARAMETER TTO-10. TTI-10. LPT»2,
     PARAMETER LENQH-14O. ISTAT1-SO,  ISTAT19-64,  LENQL-66-  LENQ-104

     COMMON /CDCSC/ KDESC(11).MDE3C(11). IDESC(ll). JDESC(ll)

     EQUIVALENCE
     *       

     INTEGER
     &       0 1 NST ( 3 ) . as AMPLE ( 35 ) . ODATE ( 4 ) . QRUNT I ME. 0 ANAL 1ST ( 4 ) ,
     *       OFORMULA (10). QCOND ITI ONS( 3S > . QSUBM 1 TTED ( 4 ) , OAC COUNT ( 4 ) .
     Si       OCALIB(11),QCATAF(11J.QRFILE<7).LUNITS(3). QNAMEf36),MFACH(i
     t>       QUN I TS < 3 > . OHE ADSP < 4 ) . QLNAMER , QLNUMR ,
     fc       STAT1. STAT3. 8TAT7, STAT27, STAT2B. STAT10, 3TAT11. STAT12, STAT13,
     &       8TAT14. STAT19. STAT16. STAT17, STAT18. STAT19.
     «i       IUSPARU<20>
     EQUIVALENCE
             (ORFILE(l). IHEAD(D).
             (QDATAF <1).IHEAD(8 ».
             (QUPTIME,  IHEAOU9) >.
             (ODCUNTIME.IHEAD(21)>.
             (QTOPHOLD. IHEAD(23».
             (QBOTTOMHOLD. IHEAD<2S>>.
             (QINST(l).IHEAD(27)>,
             (QDATE(l). IHEADOO)).
             (QRUNTIME, IHEADO4)),
             (QWEI«HT.  IHEAD<37»,
             (QSAMPLE(l). IHEAD(39)),
             (OCONDITIONSd).  IHEAD(71».
             (OSUBMITTED(l). IHEAD(103)).
             (QANALIST(I). 1HEAD(107)).
             
             (QBFAC.IHEAD(130)>.
             (QBFACH.QBFAC).
             (SUNITS(l).IHEAD(132)).
             (QHEADSP(i). IHEAD(139»
     COMMON /CLIBR/ 1URETH, 1URETL.1AREA. IUP1H. IUP1L. IUPIH, IUP2L.
     V       IURRTH. IURRTL, UMASS.
     &       IAH, IAL. LNAMER, LNUMR. IU1. IU2. IURFH, IURFL.
     S<       JUNK(LENQL). NAME(36)
     EQUIVALENCE
     V       (URET. IUP.ETH. USPARWd ). lUSPARU(l)).
     &       (UP1.IUP1H).
     «i       (UP2. IUP2H).
     &       (URRT,IURRTH).

                                          103
>THAT'S WHAT YOU CE7
-------
                           APPENDIX I (continued)
«<
tr
        (UAMNT. I AH),
        .
S,       (STAT7. 10(92)).
Se       (STAT27.10(93»
&       (STAT28. 10(94))
        (STATIC. 10(99))
        (STATll. 10(96))
        (STAT12. 10(97))
        (STAT13. 10(98))
        (STAT14.10(59))
        (STAT19,10(60))
        (STAT16, 10(61»
        (STAT17. XQ(62)>
        (STAT1B.
        (STAT19.
        (OLNAMER.10(69)).
        (OLNUMR, I0(64».
        (FMASS,10(67)),
        (SMASS.10(69)),
        (ISCAN.10(71)),
        (OTRET. X0(72».
        (METH(l).10(74)),
        (OTAREA. 10(76) >.
        (DTLIM.10(78)).
        (OTAMOUNT, IO(BO»,
        (OTRAMT.10(82)).
        (OTRRT.10(84)).
        (NTRERL.10(86)).
        (OTCOEFSd). I0(87»,
J.       (LFOUND. IO(LENQ».
V       (JUNK1. JUNK(1»,
Si       (OOLRET. JUNK(62))
                                 itENGL THRU THIS ENTRY
DIMENSION  OTCOEFS(4),NUMCAS(10>.USPARU(10)

INTEGER
         TN6TO),«Am>UE(3a>. DATE(4), RUNTIME. ANALIST(4).
         FORMULA(10).ICONDITIONS(32).SUBMITTED(4),ACCOUNT(4),
         NCALii(ii). NOATAF< ID.DFSW. DFSWI, DFILE. SFILE,
         HIMASS.BCNFCN, THRESHOLD.SAMPINT. BASE. HIREF. UPSCAN. METH(2>

  OMMON  /CHAIN/
         NPROC.DFSU. DFSU1, ITEMPU9).
         DFILE(12. 6>,SFILE(11, 4),
         INSTDO). IREFTABLE(11 ).

                                      104
-------
                            APPENDIX I (continued)
V       IAD01.IADDS.1SUB1. ISUBS.ISUB3. ISUB4.
t       JADD1.LIBRNAME. LIBRNUMB,IBUF,
lc       1SCN(49), lACOUOO). IDAT(4S>

EQUIVALENCE
*       (DFILEi9,DFILE( !,»)>.
fc       (SFILE11.SFILEU. l>>.
*       (I8CN1. ISCN(D)
FOR SCAN PARAMETERS
EQUIVALENCE
        (NDATAF,I8CNU».
        (LOWMASS.ISCN(IS)).
        (MIMASS, ISCNU3)).
        (UPTIME.ISCN(14)>.
        (DOWNTIME. ISCNU6M.
        (TOPHOLO. ISCNUB».
        (BOTTOMHOLD>. ISCN < 20 ».
8.       (SCNFCN, ISCN<22».
*       (IACCVOL. ISCNC23)).
&       UTCON, I5CN<24».
t       (JAOCS-I3CN(25>).
fc       (NPT. I3CN(36».
S.       (JIOND. ISCN(27».
S<       (NSAMP. 18CN<28».
«<       (UPSCAN. ISCN(29».
S<       (INST.  ISCN(30)>.
&       (RESOLUTION.ISCN(33)).
%       (THRESHOLD.ISCN(39)).
*       (MRATE, ISCN(36».
V       (8AMPINT, I8CNO7)).
*,       (KAREA, I8CN(38».
V       (MINWIDTH. ISCNO9)).
«t       (MINFW. ISCN<40».
9t       (18SLN. IBCN(4D),
(.       (ISAT.ISCN(42)).
«.       (ITRLR.ISCN(43)).
><       (MZERO. X8CN(44)),
&       (MFULL. ISCN(49»
FOR ACQUISITION
EQUIVALENCE
PARAMETERS
         (DATE. IACQU)),
         (RUNTIME.IACQ(S)).
         (N6CANS. IACQ<6».
         (MSCANS. IACQ(7».
         (UEICHT.IACQC8)).
         (SAMPLE.lACQ(lO)).
         (ICONDITIONS. IACQ(42)>.
         (SUBMITTED.IACQ(74)).
         (ANAL 1ST, IACQ(78».
         (ACCOUNT, I AGO (S3 ».
         (FORMULA.IACQ(86>)
FOR ACCUMULTED  INFO.
EQUIVALENCE
Si        (MINAREA. IDAT(l)).
Si        (MERGE. IDAT(2».
                iORlQ DATA FILE NAME
                •LOW MASS FOR SCAN
                iHI MASS FOR SCAN
                iUPSCAN TIME (IN SECS)
                iCOUNSCAN TIME (IN SECS)
                iHOLD TIME AT TOP (SECS)
                iHOLD TIME AT BOTTOM (SECS)
                iSCAN FUNCTION FOR ACQUISITION SCAN
                iACCELERATING VOLTAGE
                {ACQUISITION CONTROL WORD
                iADC SAMPLING INT.  (MU-SECS)
                {HARDWARE ADD COUNT
                i INTENSITY/ION
                (SOFTWARE ADD COUNT
                {ACQUISITION DIRECTION (-1-UP.0-DOWN
                iINSTRUMENT NAME (6 CHARS)
                {RESOLUTION OR PEAK WIDTH
                iA/D THRESHOLD
                (MASTER RATE
                iHARWARE SAMPLING INTERVAL  (MU-SECSi
                iMINIMUM AREA
                {MINIMUM PEAK WIDTH
                iMINIMUM FRAGMENT WIDTH AS X OF SAMP.
                (BASELINE TO SUBTRACT
                (SATURATED VALUE
                (SCAN TRAILER DESCRIPTION
                .DATE OF ACQUISITION
                (TIME ACQU STARTED  (AS H*100 «
                .NUMBER OF SCANS
                {NUMBER OF 1ST SCAN WITH DATA
                (ACCOUNTING QUESTIONS
M)
                (MINAREA AFTER READ
                iMERGE TO AS % OF RES
                                     105
-------
                                APPENDIX  I  (continued)
     *
     &
          (IATOL. 1DATI3M.
          >.
          (XBKCT,IDAT(IO)).
          (SCNRATIO. IDATtlD),
          .
          (JRATE. IDAT(S6».
          (JACCVOL. XDAT(S7)>.
          JLOWREF.XDAT(SB)).
          (HIREF. IDAT(29».
          (NUMREF. IDATOOM,
          
                 FOLLOW THE FORMAT OUTLINED BELOW. ?ALL TEXT DATA IS IN
THE FORM OF 1 7-BIT ASCII CHARACTER/BYTE.  2 BYTE3/16 BIT WORD, AS
WRITTEN BY DATA GENERAL FORTRAN'S AS FORMAT.   FLOATING POINT  (FP)
NUMBERS CONSIST OF 2 16-BIT WORDS IN DATA GENERAL'S FLOATING POINT
CONVENTION.  INTEGERS ARE 1 16-BIT WORD.  SIGNED.   THE NOTATION "NOT
PRINTED" SIGNIFIES THAT THE VALUES ARC NOT PRINTED BY RPRT IN IT'S
FO OR DUMP FORMAT.

THE FILE BEGINS WITH A HEADER OF 14O 16-BIT WORDS WHICH IS WRITTEN
BV RPRT UNDER THE "<" COMMAND.   XN RPRT THIS INFORMATION IS
CONTAINED IN THE ARRAY IHEAD AS FOLLOWS:
IHEAD
-------
                               APPENDIX I  (continued)
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
THE 10 ARRAY
IS WRITTEN BY




10(1)
10(2)
10(3-4)
I0<9-40>
10(41-43)
10(44-45)
10(46-47)
10(48-49)
10(50)
10(51)
10(52)
10(53)
10(54)
10(55)
10(56)
10(57)
10(58)
10(59)
10(60)
10(61)
10(62)
10(63)
10(64)


10(65)
IQ<66>
10(67-68)
10 < 69-70)
10(71)
10(72-86)
10(87-94)
10(95-104)

               IS WRITTEN FOR EACH COMPOUND.  QUALITATIVE INFORMATION
                RPRT l> QUANTITATIVE INFORMATION BY LWOUAND.
                    DESCRIPTOR
                    LIBRARY
                    ENTRY NO
                    LIB MASS
                    COMPOUND

                    LIB AREA
                    LIB RET 1
                    LIB RRT
                    !1
                    !3
                    !7
                    !27
                    !28
                    !10
                    '11
                    '16
                    '.17
                FORMAT  COMMENTS

                DATA WRITTEN BY RPRT
                A2
                I
                FP
                36 AS
                3 A2    NOT PRINTED
                FP
                FP
                        VALUES IN STAT VARIABLE LIST
                        AT TIME RPRT WAS CALLED
                    rtlASS
                    •MASS
                    QUANT SCAN
                DATA WRITTEN BY LWQUANO
                A2
                I
                FP
                FP-
                I
                    CURVE FARM      4 FP
                            FUTURE EXPANSION.  CURRENTLY SHOULD
                    WITH POSSIBLE EXCEPTION OF 10(104)
    DATA JDESC/"D-.O.i. -LIBRARY". o. o. -LX-.O/
    DATA KDESC/"D". o. i. 6*0. -TI-.o/
    DATA MDESC/"KO?".O. i,**o. -OR-, o/
                                           ALL BE o-j
    FORMAT 
LWRPRT   REV 51 4/20/84")
    ISPSP-"  "
    LEN02-LENO+LENO
    LENOH2»LENQH+LENOH
    LENQHB»LENGH2-LENQ2
    JCH—1
    LCH—1
    LCH1 —1
    LNAMEL*0
    KFRMT-1 iDEFAULT TO DUMP FORMAT
    LPNTRE-6
                                        107
-------
                                APPENDIX I  (continued)
C    CREATE .OR FILENAME
     «DESC(1>»"D<0>"
     MDESC(2)-0
     HDESC<3)«1
     MDESC(10)-"GR"
     riDESC
     COTO 9340

9301 1-DFILE<1.6>     COTO 9300 iHORE DISK STUFF AVAL

9302 IF(IDSW) COTO 1OOO      iDO DISPLAY
     WRITE(TTO.2111)
2111 FORMATi" LWRPRT: -2)
     CALL 1CET1CINPUT,IFL. IBIT.9,N.FN, «90O4. *9301)

9340 IF (IFL. EQ. "<74> •) COTO 6000   I <
     IF (IFL. EQ. "<76> ") COTO 4000   >>
     IF (INPUT.EO. "ID") CALL SMSDS
     IF (INPUT) COTO 9341
        IF (IFL) COTO 2700
        IF (IDSW. OR. MORE. EQ. 0) COTO 930O
        COTO 1100

                                      .    108
-------
                                 APPENDIX  I  (continued)
9341 INPUT-(INPUT. AND. 177400M+40K
IF
IF
IF
IF
IF
IF
(INPUT.
(INPUT.
(INPUT.
(INPUT.
(INPUT.
(INPUT.
EQ.
EQ.
EQ.
EQ.
EQ.
EQ.
n
"D
"E
"H
"f
"Q
-2
t»L AT
OOTO
OOTO
OOTO
OOTO
GOTO
GOTO
M CHMMJ
1000
912B
1001
3000
940
9128
kwns
8700 URITEtTTO. 7373)
     KCHAN-TTO
     IDSW-0
27X0 CALL OPENRC"l-EXPLLURPRT. OS". DSK, IE)
     IE»0
     CALL FCOPYtDSK.KCHAN.*9035.IE.IEE)
9039 CALL CLOSECDSK.IE)
     IF(KCHAN. ME. LPT) GOTO 9004
     WRITE(KCHAN,7373. ENO-9036, ERR-9036)
     IFdFL.EQ. "* "> URITE(KCHAN. 737a END-9036, ERR-9036)
9036 CALL CLOSE(KCHAN.IE)
     GOTO 9300

940  HCHAN-LPT
     CALL OPLPT(LPT.«9004)
     OOTO 2710
C	EXIT 	
9l£B ISCN(1)»0
  '   IBUF-0
     CALL LOADITCEXEC")

C    —	 SET OUTPUT FORMAT 	
3000 KFRMT-1         iDEFAULT TO DUMP FORHAT
     LPNTRE"7
     IF (N LE. 0. OR. N. CT. 3) OOTO 901
     KFRMT-N+1
     IF (KFRMT.EQ. 2) LPNTRE-4
     IF (KFRMT EQ. 3) LPNTRE-3
     IF (KFRMT.EQ.4) LPNTRE-3
     COTO 901
            — DISPLAY OR HAROCOPY
1000 IDSU-0
     MLCNT-34
     IF (KFRHT.EQ. 1) LPNTKE-LPNTWE*! » STOP SPILL OVER ON DISPLAY
     GOTO 100S7

100 I KCHAN-LPT
     CALL OPLPTCLPT. «9004>
1 0097        UR I TE < KCHAN. 7373 )
     LCNT»m_CNT
     IF ( IFL. NE. "<47> «) GOTO 10070

C       PUT A HEADER IN FRONT OF TA8U.AR OUTPUT
        CALL OPENRC1-RPRTHEADR.DS-.DSK. IE)
        IE»0


                                          109
-------
                                APPENDIX  I  (continued)
        CALL FCOPY(DSK. KCHAN, »10060. IE. IEE)
10060           CALL CLOSE (DSK, IE)
        LCNT»LCNT-N
        fl-L
        IF (LCNT. LT. MLCNT. AND. LCNT. CT. (2»LPNTRE+2) ) COTO 10070
           WRITE < KCHAN. 7373)
           LCNT«ttLCNT

C    STUFF FROM OUAN
10070        IND-0
     MORE— 1
     JCH—1
     IE-34K
     IEE-0
     IHEADOK-0
     CALL FMCHK(MDESC.«8790)
     CALL CTLEN (NTRES. MDESC. »8700, IE, LEN02)
     NTRES»NTRES-(LENOH2-IE)/LENQ2
     IF (NTRES CT 0) GOTO 4239
        WRITE (KCHAN. 4239)
        OOTO 1400

4239 FORMAT C NO ENTRIES IN .OR FILE")
     IF (M. CT. 0) NTRES-MINO(M. NTRES >
     IF '.N. CT. 0) IND»HINO(N, NTRES) -1
C	 PRINT TABLE HEADER	
C    4200 STATEMENTS PRIMARILY GENERAL DUMP
C    4300 WALLINC fc OUAL FORMATS

     CALL FMOPR(ODATAF(I). 1-4.10)     ; CK QDATAF  * INDICES
     WRITE(KCHAN,1830)  ODATE. IR      iCK 00ATE
 1830 FORMAT(BX,4A2I6":MZ)
     CALL  IFORMATdM. KCHAN. 2. "0".»»OO4)
     WRITE(KCHAN) ".00"
     WRITE (KCHAN,1840) OSAMPLE

                                          110
-------
                                .APPENDIX  I  (continued)
1840 FORMAT(" SAMPLE. "32A2>
     WRITE(KCHAN,4209) QCONDITIONS
4209 FORMAT(" CONDS.: "32A2)
     WRITE (KCHAN.4200) OFORMULA,OINST. QWE16HT
4200 FORMAT C- FORMULA: "IOA2. T30"INSTRUMENT: "
     It          3A2T90-SAMP. SIZE: "C12. 4)
     WRITE (KCHAN.4210) OSUBMITTED. OANALIST, OACCOUNT
     LCNT-LCNT-7
4210 FORMAT(" SUBMITTED BY:
     WRITE (KCHAN)
                       "4A2T30" ANALYST: "4A2T90"ACCT. . NO. : -4A2)
C
1402
1100

1101

4231




4233



4241

4237


4239



4333
	 DISPLAY (HARDCOPY) LOOP 	
IND-IND+1
IF (IND. EQ. 1) OOTO 4231
   IF (LCNT.CT.LPNTRE) GOTO 4290
      IF (KCHAN. NE. TTO) GOTO 1101
         GOTO 1990      iTTO WILL RETURN TO 1100 IF  INPUT
     S.
     V
4340
                                                 i REOPEN . OR
      IE»34K
      CALL FMOPR
LCNT-LCNT-LPNTRE'
GOTO (4233.4333.4340. 4250).KFRMT
      FORMAT (" LIB ENTRY  LIB MASS    LIB AREA  LIB RET".
         "   LIB RRT  LIB REF")
      WRITE (KCHAN.4233)
      WRITE (KCHAN. 4241) (I.t-lO.19)
      FORMAT (5X"!1    !3     !7   !27   !28"/4X, 10(3X"!". I2»
      WRITE (KCHAN.4237)
      FORMAT (" OUAN SCAN  FMASS   8MASS
              "DT LIM     AMOUNT  REL AMOUNT")
      WRITE (KCHAN.4239)
      FORMAT ("   OTRET  HETH  ",
              "RL ENT      CURVE PARAMETERS ")
      GOTO 4290

      FORMAT (" ION  SCAN  DET LIM   NORM  PUR . FIT   R-   F/P".
                  R/P    AMOUNT    CONC    AMOUNT/-/13X,"(NG>
              "  ITY       FIT"17X"(NG>   (UQ/M3)   DET LIM")
      WRITE (KCHAN.4333)
      LCNT-LCNT-1       iTHIS HEADER>LPNTRE
      GOTO 4290
                                      •28"/4X,10(3X"!'

                                            AREA
      FORMAT (•      SCAN  PUR  FIT   R-   F/P
              XilX." ITY       FIT")
      WRITE (KCHAN.4340)
      LCNT-LCNT-1       , THIS HEADER>LPNTRE
                                              R/P-
4290 LCNT-LCNT-1
     WRITE (KCHAN)
     Il-O
     I2-LENQHB
-------
                               APPENDIX I  (continued)
     13-0
     14-0
     CALL DMADCI1. IS. 13. 14. IND. LEN02)         »ARGS  HAVE TO BE VARIABLES
     IE-26K
     CALL FMPOSUl. IS. JCH, *870O. IE)
     IE-40K
     CALL FWRDdOl. JCH, LENQ. «8700. IE)
4217 FORMAT IIX, 13, 9X. 36A2)
     WRITE (KCHAN, 4217) IND. (ONAME( I >, 1*1. 36)

     GOTO (421*.4320.4320.4349),KFRKT

421 &    FORMAT  (3X.ASZ)
        WRITE (KCHAN.4216) 10(1)
        CALL IFORMAT < 10(2). KCHAN, 9, "0". «<»004)
        CALL FRNDO( KCHAN. OUMASS, 2. 7. 2, (8900)
        WRITE (KCHAN.4218) OBAREA
        R-GURET
        ASSIGN 42IB TO  ITIME
        GOTO 4400    iPR INT TIME.  SHOULD RETURN TO  4218

4218    FORMAT  (IX.CIS.4.3X.Z)
        IF (IQ(t).EO. -NB") WRITE (KCHAN. 4219)
4219    FORMAT  (10X.Z)
        IF (10(1). ME. "NB") CALL  FRNDO(KCHAN. QURRT.3.7,2.»B900)
        WRITE (KCHAN.4216) OLNAMER
        CALL IFORMAT(OLNUMR. KCHAN. 9. "O".»9004>
        WRITE (KCHAN)
        WRITE (KCHAN.4219) (IQ(I). I"1STATI. ISTAT19)
4219    FORMAT  (IX.9I6/2X10I6)
        WRITE (KCHAN.4221) ISCAN
4221    FORMAT  (3X, 16-2)
        CALL FRNDO(KCHAN,FMASS. 2. 7.2,f8900)
        CALL FRNDO(KCHAN,SMASS. 2.7.2.«890O>
        WRITE (KCHAN. 4222) OTAREA. DTUM. OTAMOUNT. OTRAMT
4J22    FORMAT  (IX.4012. 4)
        ASSIGN  4229  TO ITIME
        R-QTRET
        GOTO 4400   »SHOULD RETURN TO 4229

4229    FORMAT  (3X.2A2.IB. 3X. 4C12. 4)
        IF (METH(l). EO. 0)  nCTH(1)»ISFSI*
        IF (METH(2).EQ.0)  METH(2>-ISPSP *
        WRITE (KCHAN,4229) METH(1). HETH(S).NTRERL. (QTCOEFSCI>.1-1.4)
        GOTO 1400
C    END OF KFRMT 1  SECTION

4220    FORMAT  (IX. 13.16.Z>
        IAST10-IABS(STAT10>
        IF (IAST10. NE. 4OOOOK)  GOTO 4391
           WRITE  (KCHAN.4391)
           GOTO 4398

4391    FORMAT  (" CALC»D  RT BEYOND FILE LIMITS "Z>
        IF (IAST10. NE. 20000K)  60TQ 4393
           IF  (KFRMT.Ea. 3) WRITE (KCHAN. 4321) STAT1
           WRITE  (KCHAN.4393)
           GOTO 4398
                                        ..112
-------
                                APPENDIX  I  (continued)
4393    FORMAT  USX" NOT FOUND  "Z)
        I»(FHASS+SMASS+1.0>/2. 0      il.O  TAKES CARE OF ROUND OFF
        IF (KFRMT. NE. 3) GOTO  4321
           WRITE  (KCHAN,4321) STAT1
           GOTO 4336

4321    FORMAT  <4X.16.Z)
        IF (ISCAN) GOTO 4322
           WRITE  (KCHAN.4321) 8TAT1   »DIDN'T QUANT.  USE '1-FOR SCAN
           WRITE  (KCHAN, 4322)         ;SKIP DET LIM I NRRT
           COTO 4336

4322       FORMAT  U7X, Z)
           WRITE  (KCHAN. 4320) I. ISCAN
           CALL. FRNDO        » F/P
        CALL FRNCO(KCHAN. R,0. 6. 2, t89CO)
        R-FLOAT(STAT19)/FLOAT  GOTO 4385
           IF (QTAMOUNT. LE. 0) GOTO 4337
              CALL FRNDO(KCHAN. OTAMOUNT. 1, 9,2.*89CO>
              CALL FRNDO(KCHAN, O.TRAMT, 2. 7. 9. »8900)
              IF  (DTLIM. LE. 0. 0) GOTO 4387
                 R-OTAMOUNT/DTLIM
                 CALL FRNDOCKCHAN, R, 1, 9, 3, »8900)
4387       FORMAT  (/.SOX.Z)
           WRITE  (KCHAN, 4387)
4389    FORMAT  ("  ENHANCED".Z)
        WRITE (KCHAN, 4386)
4386    FORMAT  (7X.Z)
        IF (IAST10. AND 1) WRITE (KCHAN. 4385)
        IF (IAST10. AND.2) WRITE (KCHAN. 4381)
4381    FORMAT  ("  SATURATED".Z)
        IF (STATIC. LT. 0) GOTO 4399
           IF (STATIC. LT. 4. AND. KFRMT.NE. 3) WRITE (KCHAN. 4379)
4375          FORMAT  ("  DID  NOT INTEGRATE". Z>
              GOTO 4349

4395    FORMAT  ("  FAILED",Z)
        WRITE (KCHAN.4395)
        IF (IAST 10. AND. 14K>   WRITE  (KCHAN, 4396)
4396    FORMAT  ("  F/P".Z>
        IF (IAST10. AND 20K) WRITE (KCHAN; 4397)
4397    FORMAT  ("  R/P".Z)
        IF (IAST10. AND. 40K) WRITE (KCHAN. 4398)
4398    FORMAT  ("  NRRT".Z>
        WRITE (KCHAN)
4345    WRITE (KCHAN)

1400 LCNT-LCNT-LPNTRE

                                          113
-------
                                APPENDIX  I  (continued)
     IF (INC. LT. NTRES) GOTO 1402     i LOOP BACK FOR NEXT ENTRY

     MORE-0
     INPUT-0
1990 LNAMEL-"??"
     JCH— 1
     LCH— 1
     LCHl— 1
     CALL RESET
     COTO 9300

4400 IF «R. tT. 0) OOTO 4410   » CALC t< PRINT THE TIME
        WRITE (KCHAN. 4410)
        COTO 4490

4410    FORMAT (BX. 2)
        R-R*. 9
        1RT-R/60
        IRTl"»R-IRT»60
        WRITE I KCHAN. 4490) IRT
        CALL IFORMATdRTl.KCHAN.a. "0". »9004>
4450 FORMAT ox. i3":",z>
     COTO ITIME
C-   «ET ACO'J PARM FOR CURRENT DATA FILE IF NEC
6000 IE-34K                          iCET ACQU PAUAM FROM »1
     CALL FMOPRtSFILEll. ICH. «8800, IEE)
     IE-40K
     CALL FRRD(NDATAF. ICH, 190. «8BOO. IEE)     i READ ALL  IN CASE  MI
     CALL FMCLSdCH. «A003)

C    CREATE . OR FILENAME
•003 MDESC<1)«"D<0>"
     MLESC<2)-0
     MDESC(3)-1
     MDESC(10)-"OR"
     MDESCC1D-0
     CO 6009 1-4,9
*009    HOESC«"1<0>"      iOPEN NEW FILE  IF NON-EX 1 5TANT
e002 CALL FnOPNlMDESC, JCH. •8800, IEE)
     IF  ") GOTO 6049   < 6O49 CREATES A NEW  .OR
        IE-30K
        CALL FM*D< I HE AD. JCH. LENOH. C6049, IEE)

C    VERIFY THE HEADER  IF FILE  EXISTS
           DO 6010 1-1,7
              IF (IHEAD(I).NE. HDE5C(I+3» COTO 6020  ; ERROR
6010          CONTINUE
           DO 6019 1-1. 100
                                          1U
-------
                                 APPENDIX I (continued)
              IF  tIHEADU*29).NE. IACO)  OOTO6O20  »ERROR
6015          CONTINUE
              IHEADQK—1
              COTO 6050

6020       FORMAT <" FILE HEADER DOES NOT  VERIFY ">
           WRITE  (TTO.6020)
           GOTO 8850

6045    FORMAT <" CREATING  ". 6A2,". ".A2)      iURITE THE HEADER
        WRITE (TTO. 60*5)  ,  1*4.10)
        DO 6046 1-130. LENQH  » OBFAOO. 0 t>
6046       IHEAD»0         « ") GOTO 6071

C    -SET fc UR1TE THE QUAL INFO

6090 DO 6079 I-l.LENQ
6079    IQ(I)«0
     CALL LBRDQ (LIBRNAME. LNAHEL. L IBRNUHB. LCH. LCH1, IXX. JUtiK. JUNK.
     S.               JUNK. NAPIE, MWU. IUSPARW. •880O. IE. IEE. «8800)
     IQ(1)>LIBRNAME
     IO(2)-LIBRNUMB
     30 6060 >1.  10
6080    IF < IUSPARW (1*1). AND  1)  USPA«W(I)-0  ;0 IF UNDEFIWD
     OURRT«USPARW(5)
     OUr.ASS-unASS
     KSHFT-0
     IF (LIBRNAME. NE."NB")  GOTO 6091
        KSHFT-9
        CALL DPCON(IUSPARU(«>, lUSPARW(lO).NUnCAS)    ; UNPACK CAS » INTO A:
        QNAM£(l)»-(NUMCAS(3>. AND. 1774COK) OR .OR (NUMCAS(6>/4OOK. AND. 377K)
        ONAnE(4)-"-<0>".OR. (NUnCAS(7)/4OOK. AND 377K)
        ONAME(5)-(NUMCAS(B>. AND. 177400K).OR. "<0>-"
        QNAME(6>»(NUnCAS<9). AND. 177400K).OR. "<0> *
        <»NAME(7>-"   "
        QNAnE<8>»-   "
        QNAME(9>»"   "
        QURRT*0. 0
6051 1I-36-KSHFT
     DO 6055 1*1.II
        ONAME(I*KSHFT)*NAME(I>
     IF (LIBRNAME. EO. "NB">  QNAME (36 )MJNAHE(36>. AND. 177400K   ; STRING TERri.
     LUNITS(1)*ISHFT(IUN1. AND. 176000K. -2) +
     V          ISHFTdUNl  AND 1760K,-4)*ISPSP
     LUNITS(2)*ISHFT(IUN1. AND. 176K.10)*
     t>          ISHFT(IUN2. AND. 140000K,-6> +


                                           115
-------
                                APPENDIX I  (continued)
     Ic          ISHFT< IUN2. AND. 374OOK, -8)*ISPSP
     LUNITS<3)»ISHFT(IUN2. AND. 374K, 65+ISPSP
     OBAREA»USPARW<2>
     OURET-USPARWO)
     IF ULNUMR. AND. 1). NE. 1> GOTO  60S
        OLNAMER-1SPSP
        QLNUMR-0
        COTO 6093

6C92    OLNAMER-LNAMER
        OLNUMR»(LNUMR. AND. 7TTT7K) /2+<4OOOOK. AND. (LNUHR. LT. 0))

60S3 STAT1-IADD1     I !1
     STAT3-JADD1     i!3
     6TAT7»DF1LE(1S. 3)
     DO 6C60 1-1. 11
6060    IDESC(I)-DFILE(I-3>
     CALL OTLEN(STAT27, 1DESC,»6063. 1E.2)
6063 DO 6065 X-l, 11
6C69    IDESC(I)«DFILE(I.4>
     CALL CTLENCSTAT28. IDESC. *6067. IE, 94)

6067 DO 6099 1-2,11                   I  ! 10  THRU  ! 19
6099    IQ< ISTATI»3*I>«SFILE(I. 4)
     IE-26K
     CALL FMPOS<-1. -1. JCH. »8BOO, IE)
     IC-41K
     CALL FMWRTdOl. JCH. LtNQ. »«8OO. IEE)       . UR1TE QUAL INFO & BUFFER FOF
X6071           IE*
6071 CALL FMCLKJCH. »8BOO)
     JCH—1

     COTO 9300

C    HAY NEED THIS FOR ALTERNATE FORMATS
X    QLRET»IADDl»
-------
                                APPENDIX I (continued)
8700 FORMAT(" FILE: "6A2". "A2", IDOS ERROR"/
     *       • OPERATION-OI3". CODE"013)
     WRITE(TTO.8700) (MDESC(I). 1-4,10). IE. IEE
     OOTO 8890

8790 FORMAT ("IFILE: "6A2". »A2" DOES NOT EXIST")
     WRITE (TTO.8790) (MDESC(I>. 1-4.10>
     GOTO 8890

8600 FORHAT(" IDOS ERROR"/- OPERATION"OI3" CODE"OI6)
     WRITE(TTO.8800) IE.IEE
6890 JCH—1
     CALL FtlCLS. I«4.10). IE. IEE
     GOTO 9004

8900 FORMAT ( "FRNDO ERROR")
     WRITE (TTO.8900)
     GOTO 9004

     END
                                          117
-------
                                     APPENDIX J


                             Listing of Program MEPR

MEPR   REV27 1/19/64  ACCEPTS THE FOLLOWINC COMMANDS:

T;TEXT       lINSERT 'TEXT' WITH NO CR
T J;TEXT     «INSERT 'TEXT'.  FILL TO JTH CHARACTER WITH SPACES
* JiTEXT     i INSERT 'TEXT' J TIMES
C J  I INSERT A COMMA,  SEMICOLON, , OR i \i
P    i  ALTERNATELY INSERT ( OR  >

D    iDISPLAY THE CURRENT ME OR PR TEXT

•J   iINSERT HSDS FILE SPECIFIER
«J   iINSERT MSDS FILE NAME
             iEXIT TO MSDS
                                         118
-------
                              APPENDIX J  (continued}
C    LWMEPR29. FR     1/19/84 GENERATE METHOD  OK  PROCEDURE FILES

C    WRITTEN BY:     LYNN H. WRIGHT.  PH.D.
C                    EMSL/EMD/PAB   MD-7B
C                    U.8. ENVIRONMENTAL PROTECTION AGENCY
C                    RESEARCH TRIANGLE PARK.  NC   27711
           f
C                    <919)-941-2991    FTS 629-2951

     PARAMETER TTO-10.  TTI-10. LPT-2. DSK-1.  DSKA-3.  NULL-0.  IBLM-33

     INTEGER JFILEU1.S). IU8PA*W<20>,ITEXT<40>

     EQUIVALENCE
     fc        . KDESC d 1 >. LDESC d 1 >.
     1<          MOESC (11). NDESC (11), nBPEC (6 >. NSPEC (6). MEPRHEADR (11). KHAR
                                                   ft

     COMMON /CLIBR/  OSPARW(iO).JUNK< SO >. NAME(3*)

     COMMON /CNMFN/  N, M, L. LI. L2. FW, Fn FL. PX1. FL2
     COMMON /CMATH/  ISTATC33). FSTATC33). FSTORECISLM). FSTACKCISLM)

     EQUIVALENCE
     fc        (IFSTO.PSTORE).
     It        (USPARW. IUSPARU).
     li        (HSPEC2. MSPEC(2».
     t        (NSPEC2.NSPEC<2)>

     EQUIVALENCE
     «i        (ITEMP1, XTEMP),
     «<        (ITEMP4. ITEMP(4».
     .
     &                (ITEMP19.  ITEMP(19».
     *        (DFILE19. OFILE(1.9».
     4        (SFILEll.SFILEd. 1».
     *        (ISCN1. ISCN(D)

     COMMON /CAREA/  IAREA(44)

C    USUAL USDS EQUIVALENCES tc COMMONS
     INTEGER
     fc        INSTOJ, SAMPLE(32). DATE<4). RUNTIME. ANALIST(4),
     d       FORMULA(IO). ICONDITIONS(32>.SUBMITTED(4).ACCOUNT(4>,
     <<       NCALIBdD.NDATAFdl).
     S<       DFSU. DFSU1.DFILE. SFILE.
     tc       HI MASS. SCNFCN. THRESHOLD.
     fc       8AMPINT, BASE. HIREF.UPSCAN

     COMMON /CHAIN/
     1       NPROG.DFSU.DPSU1. ITEMP(19).
     Sc       DFILE(12. 6).SFILE<11. 4),
     «>        INSTD(3>.  IREFTABLEdl).

                                        119
-------
                         APPENDIX J (continued)
t       IAOD1.IADD2,XSUB1. ISUB2.ISUB3. ISUB4.
t       JADD1.LIBRNAME. LIBRNUMB.IBUF,
*       ISCN<49>. lACOdOO). IDAT(49>
FOR SCAN PARAMETERS
EQUIVALENCE
        (NDATAF. ISCN<1».
        (LOWMASS, 1SCNU2)).
        (HIMASS. ISCN(13»,
        (UPTIME. ISCN(14»,
        (DOWNTIME,ISCNU6)).
        (TOPHOLD. ISCN).
        (ITCON. ISCN(24».
        (JADCS.ISCN(29)>.
        (NPT. I6CN(26»,
        (JIOND, ISCN<27»,
        (NSAMP.ISCN<28)).
        (UPSCAN, ISCN(29»,
        (XNST.  ISCN(30».
        (RESOLUTION. ISCNO3)).
        (THRESHOLD.  ISCNO9M,
        (MRATE- ISCN(36».
        (SAMPINT. ISCN(37».
        (MAREA,ISCN(38)>.
        (MINUIDTH.I5CN139)).
        (MINFW,ISCN(40)>.
        (XBSLN. tSCN(41».
        (XSAT,  ISCN(42».
        (ITRLR. XSCN<43>).
        (MZERO. XSCN(44».
        (MFULL.ISCN<49>)
FOR ACQUISITION PARAMETERS
EQUIVALENCE
        (DATE. IACQ(1».
        (RUNTIME. IACQ<9».
        (N6CANS, IACQ<6»,
        (HSCANS. tACQ<7)).
        (WEIGHT, IACQ<8»,
        (SAMPLE, lACQ(lO)),
        (ICONDITIONS. IACQC42)).
        (SUBMITTED. IACQ(74)),
V       (ANALIST. IACQ(78».
V       (ACCOUNT.IACQ(82)>,
ti       (FORMULA, IACQ(86) )
FOR ACCUMULTED  INFO.
EQUIVALENCE
         (MINAREA.IDAT(l)),
        .(MERGE, IDAT(2»,
         (IATOL, IDATO)).
         (ITOL, IDAT(4»,
         (LASTPEAKS. IDAT(5»,
         (1DEF. IDAT(6»,
         (INOCT,IDAT(B)),
>ORXG DATA FILE NAME
iLOW MASS FOR SCAN
JHI MASS FOR SCAN
iUPSCAN TIME (IN SECS)
JDOUNSCAN TIME (IN SECS)
i HOLD TIME AT TOP (SECS)
iHOLD TIME AT BOTTOM (SECS)
I SCAN FUNCTION FOR ACQUISITION SCAN
(ACCELERATING VOLTAGE
iACQUISITION CONTROL WORD
JADC SAMPLING INT.  (MU-SECS)
-------
                              APPENDIX  J (continued)
             (ICUCT,IDAT<9>>,
             (IBKCT,IDAT(IO)).
             (8CNRATIO, IDAT(ll)).
             (JSAMPINT, IDAT(2S»<
             (JRATE.IDAT<26»,
             (JACCVOL, IDAT(27>>,
             (LOWREF.IDAT<2B)>.
             1HIREF, IDAT<29)),
             (NUHREF,IDAT(30)),
             (JSCAN, IDAT(31».
             (NCALIB.IDAT<32»,
             (BASE.IDAT<43>>.
             (ITOT. IDAT(*4»,
             (LASTPEAK,IDAT<49>)
                (TAIL HEJ FOR ENHA
                /MAX BACKGROUND INTERVAL FOR ENHA
                i MULT BACK BY A FACTOR OF IN ADD
                ;CALI SAMP INT
                ^CALIBRATION RATE
                »CALI ACC VOL
                I LOW REF MASS.   CALIB DATA
                »HIOH KEF MASS
                (COUNT OF REF PEAKS KNOWN
                iCALl SCAN *
                iCALIBRATION TALBLE NAME
                iBASE INDEX.  COMPUTED VALUES
                )TOT ION
                (PEAK COUNT
     DATA JDESC/"D<0>".0.1."LIBRARY<0>". 0. 0,"LX". O/
     DATA KDESC/"D<0>",0.1. "MEPR", 4*0.-ME", O/
     DATA HDESC /"KO>"tO. 1, "BOMEPR".3»0, "99",0/
     DATA LDESC /"1<0>".0,1,"BOMATH".3»0, "»9". OX
     DATA NDESC /"l<0>".0. 1. "BOMEPR",3«0. "ME". O/
     DATA PSPEC /"1:BOMEPR. 99<0>"/
     DATA MEPRHEADR /" WRITTEN BY MEPR <133>",2»0/
     DATA ICHAR /" ( ) .  <73> <19> <134>"/

1800 FORMAT <10X." MEPR   REV 29   1/19/64 "/)
     IPAREN—1
     MATHRD-0
     HCHANA—1
     LNAMEL""??"
     LIBREAD*0
     ICH—1
     LCH»-1
     LCH1«-1
     LNAMEL-O
     LTEOCT-0
     NOSKIP-O
     NTEXT-0
     METHOD»0
i START WITH OPEN PAREN
iMATH. 99 NOT READ
(FLAC FOR CONDITIONAL EXECUTION
 «MDESC(4 >
     LDESC<3)«MDESC<3>
     LDESC(4)«MDESC(4)

7373 FORMAT("1"Z)
     CALL STINT(6000K)
     INPUT-0
     GOTO 9300
9001 CALL CTOBF      iFLUSH TTO OUT
     IFdCTR. EQ. 2000K)  GOTO 9O02
     WRITE(TTO) "^D"
     GOTO 9004
9002 DFILE(1.9>»0    >STOP PROC
     WRITE(TTO) "^Z"
        iOET JOB «
        (PUT JOB* INTO SPECIFIER
                                         121
-------
                              APPENDIX J  (continued)
9004 CALL RESET      >WHO KNOWS
9003 CALL TSAVE(DFILE(1.4).»9O09. IE. IEE>      (FLUSH LIST
9009 CALL CTIBF
     CALL STINTC6000K)
     KCHAN-TTO
     IDSU-0
     GOTO 9302

901  IDSW.-1   >9301 IF NO INPUT
     GOTO 9340

9301 I-DFILEU.6)    (WILL BE 0  IF TTO COMING UP
     CALL TPOP(DFILEC1.6>.«9770. IE. IE6)
     METHOD-0
     IF(I> GOTO 93O9 iMORE DISK  STUFF AVAL

9302 IF(IOSU) GOTO 1000      »DO DISPLAY
     WRITE
     METHOD-0
     CALL ICET1(INPUT.IFL, 1BIT.S.N.FH 49004. «9301>    »9301 If EOF

C    HANDLE VARIOUS CONDIONAL EXECUTION STATES
9340 KCHANO-KCHANA   iOUTPUT DEVICE FOR HE  OR PR
     IF (LTEQCT.EO. 0> GOTO 9349       iNO  MORE TESTS IF NO COND
        IF (METHOD. EQ. 0. AND. NTEXT. EQ.O) NOSKIP-NOSKIP+1
           If  tNOSMP OC. 0) GOTO 9347
               IF (NOSHIP-H-TEGCT. EO.0) GOTO  9349      JEXEC THIS OP
                 KCHANO-NULL
                 GOTO 9OOO   iSLUFF OFF NEXT INPUT

9347       NOSKIP-0
           LTEQ»T-0
9349 IF (INPUT. EQ  0. AND. IFL. EQ. 0) GOTO 9300
     IFIIFL. EO. "*  -> GOTO 9700        >GET METHOD  FILE
     IF (IFL. EQ. "? •> GOTO 27OO
     IF (INPUT. EQ. "ID") CALL 8MSDS
     INPUTH-INPUT/2S6
     INPUTL»INPUT  AND. 377K
     INPUT-dfJPUT. AND.  177400K)*4OK   (CONVERT TO  CHAR. SPACE
     IF (INPUT. EQ. "E ".OR. I. EQ. "Z ") GOTO 912B       ;CXIT
     IF (INPUT. EQ."Q -) GOTO 940
     IF (INPUT. EQ. "I ") GOTO 910
     IF (KCHANA. LT. 0) GOTO  1000      iWITHOUT OUTPUT FILE NOTHING ELSE VAt

9342 IF (IFL. EQ. "<134>  "> GOTO  5000  JTEXT  FLAG
     IF (IFL. EQ. "• ".OR. IFL. EO. "• ") GOTO 3900       i
     IF (IFL. EQ. •• ") GOTO  39OO      18TAT  INTO STACK

     IF (INPUT EQ  0) GOTO 930O        I FOR LACK OF ANYTHING ELSE TO DO
     IF (INPUTH. GE. ("  0". AND. 377K). AND. tNPUTH. LE. <" 9". AND. 377K»
     fc                                GOTO 3920       iNUMBER
     IF (INPUTH. NE. ("«•  •/296>.AND. INPUTH. NE. ("- "/29A»
     4                                        GOTO 9341       iNO SIGN
        IF  (INPUTL. GE. (" 0". AND. 377K). AND. INPUTL. LE. (" 9".AND.377K»
     l>                                GOTO 3920       (SIGNED NUMBER


                                          122
-------
                              APPENDIX J (continued)
           GOTO 2700 iERROR
9341
IF
IF
IF
IF
IF
IF
IF
IF
IF
IF
IF
IF
(INPUT.
(INPUT.
(INPUT.
(INPUT.
(INPUT.
(INPUT.
(INPUT.
(INPUT.
(INPUT.
(INPUT.
( INPUT.
(INPUT.
EQ
EQ.
EQ.
EO.
EQ.
EQ.
EQ
EQ
EO.
EQ.
EQ.
EQ.
•
M
N
M
M
m
M
•
H
•
M
**
B
C
D
E
H
I
«
P
0
u
Y
Z
) GOTO
GOTO
GOTO
GOTO
GOTO
GOTO
GOTO
GOTO
GOTO
GOTO
GOTO
GOTO
4900
4100
1000
9128
1000
910
913
4200
940
9800
4190
9128
I BOUNDARY CONDITIONAL
)INSERT COMMA. SEMICOLON, CR OR \»
I DISPLAY
I EX IT
lHARDCOPY
lINITIALIZE

     IF(IFL. EO. "• •> URITE(KCHAN.7373. END-9O36.ERR-9036)
9036 CALL CLOSE(KCHAN. IE)
     GOTO 9300

940  KCHAN-LPT
     CALL OPLPT(LPT.»9004>
     GOTO 2710
C	EXIT	
9128 ISCN(1>-0
     IBUF-0
     CALL RESET
     CALL LOADITCEXEC")

«700 IF« INPUT. AND. 377KKEQ. 40K) INPUT-INPUT-40K
     KOESC(6)*INPUT
     KDESC(10>»"ME"
     CALL TFUSH(DF1LE<1.*>,«9790.IE,IEE, KDESC)
     METHOD—1
     GOTO 9300

C    	 SET UP FOR CONDITIONAL EXECUTION OF OPERATORS
4500 IF  (ISPT.LE.0) GOTO 8990
     IF  (INPUT. NE. "B •> GOTO 4909
         IF (IFL.NE. "<47>"> GOTO 4902
           IF  GOTO 8799      (PROPER BOUNDARIES?
4909 NOSKIP—4
     LTEQCT-2
     IF  (FSTACK(ISPT).LT.FN) LTEOOT-3
     IF   LTEOGT-1
                                         123
-------
                              APPENDIX J (continued)

4S17 COTO 901



C    VARIOUS ROUTINES TO HANDLE . ME OR .PR FILE BEING CHEATED

C    INITIALIZE BY OP EN INC A SCRATCH FILE TO PUT THE ME OR PR IN
C    TEMPORARILY
910  KX1-"<0>. "      I SET UP FOR EXTENSION
     KX2-"<0>M"
     KX3-"<0>E"
     IF (IFL. NE. "<47> * ) COTO 919
        KX2-"<0>P"
        KX3-"<0>R"
«19  FORMAT (/3X.A2. " FILENAME:  ". Z)
     I-KX2*400K+KX3
     URITE (TTO. 919) I
     CALL ICSTK3.NSPEC2. 0. «9200. »922>       > GET FILENAME
922  NSPEC -O      iCYA — END OF STRING
     NSPEC < A) -O
     II«4
     DO 920 1-2,4
        ISA-IK
        ISB-400K
        IF (NSPEC(I). EQ. 0) COTO 921
           II-II+l
           ISA-400K
           ISB*1K
           IF (NSPEC(I). AND. 377K. EO. 0) COTO 921
920     CONTINUE
921  IF (II. EO. 4) COTO 1799  i ERROR TAKEOUT
C    OPEN NULL DEVICE FOR CONDITIONALS TO BLUFF OFF TO
     CALL CPENWC "N: -, NULL. IE. «8BOO )
     NSPEC(II/2)-NSPEC(II/2)+ISA*KXl (APPEND PROPER EXT
     II-II+l
     NSPEC ( I I /S ) -NSPEC ( I 1/2 )+ISB»KX2
     II-II+l
     NSPEC(II/2)-NSPEC(II/2)*ISA*KX3 i SHOULD HAVE A VALID SPECIFIER
     KCHANA-DSK      i OUTPUT CHANNEL
     CALL CLOSE (KCHANA. IE- «924)     i IN CASE WE ARE REINITIALIZING
924  CALL IDELTCMSPEC. IE. «923)       i CYA
923  IE-34K  » NOT SURE IF THIS IS RIGHT * BUT IT WILL HAVE TO  DO
     CALL OPEN (MSPEC. KCHANA,  IE. »8800)        (SCRATCH FILE HEP R. 99
     IE-41K
     WR I TE < KCHANA. 929 )
929  FORMAT ("                         ",Z>  >24 CHARS TO KEEP MSD3  HAPPY
X    IF P")
     URITE (KCHANA. 930) (NSPEC ( I ). 1-2. 6)
930  FORMAT (" <133> ". 9A2. " WRITTEN BY HEPR <139>")
     COTO 9300

C    — — DISPLAY OR HARDCOPY CURRENT WORKING TEXT --
1000 KCHAN-TTO
     IF (KCHANA. CE. 0) GOTO 1OO2
        WRITE (TTO. 1002)
        GOTO 9300


                                   .    .  124
-------
                              APPENDIX J  (continued)
1002 FORMAT (/" NO .PR OR .HE FILE  OPEN!")
     CALL POSIT(KCHANA. 0. 0. 0. IE. »B809)
     IF P">
     WRITE (KCHANA, 9809) (NSPEC (I). K. 6)
     WRITE (KCHANA)
     CALL PCS IT(KCHANA,0. 0. 0. IE. «8809)
     CALL OPENW(NSPEC. DSKA. IE. «8800)
     CALL FCOPY(KCHANA.OSKA.S9809. IE. IEE)
9809 FORMAT <" <133>  END ". 9A2. « <139>",Z>
     CALL CLOSE(DSKA. IE)
     CALL CLOSET(KCHANA, IE)
     KCHANA—1
     GOTO 9300

C    CET INFO FROM CURRENT LIB  ENTRY
C    PUT INDICATED LIB VALUE IN STACK
C    UR£T»USPARW(1).  |AREA*USPARU(2).   UP1-USPARWO),   UP2«U5PARW(4>,
C    URRT«US»ARW<9).  UMASS"USPARU(6>,   UAMNT»USPARU(7),
C    LNAMER-USPARW(B).  LNUMR»USPARW(9>,  UKF«USPARW(10)

4190 LIBNTRE-ISTAT(4)
     IF (LIBNTRE. LT. 1. OR. LIBNTRE. OT. ISTATC24)) GOTO 8799
     IF (LNAMEL. EQ. LIBRNAME. AND. LIBNTRE. EQ. LlBREAD) GOTO 419k        «NO I
        CALL LBRDQ (LIBRNAME.LNAMEL,LIBNTRE. LCH. LCH1, IXX,JUNK,JUNK.
     fc                JUNK. NAME. MWW,UflPARW, «8800. IE, IEE, *8800>
        LNAMEL'LIBRNAME
        LIBREAD'LIBNTRE
        DO 4199 I*li10
4199       IF(IUSPARW(I*I) AND. 1) U8PARW(I)«0.        iSET UNDEF TO 0
4192 IF (N. LC. 0. OR. N.  EG 8. OR. N. EO. 9. CH. N GT. 11)  GOTO 8799
        IF (N.EQ.  li)  FNTRY-MUU        
        GOTO 9300     >NOT QUITE RIGHT BUT WILL DO FOR  DEBUGGING

C    GET INFO FROM MATH. 99
913  IF (N. LE. 0. OR. N.  GT. I SUM) GOTO  2700
     IF (MATHRD) GOTO 912    iALREADY READ  IT
        IE-34K
        CALL FMOPR (LDESC. ICH. •8800. IEE)
        I-2MSLM
        CALL FMRD (IFSTO. ICH. ISLM. •8800, IEE)


                                         125
-------
                              APPENDIX J  (continued)
        HATHRD—1
900     CALL FHCLS (ICH.»91t>
911     ICH—1
912  IARC«FSTORE(N)
X    CALL 6TINT (6OOOK)
     COTO 901

C    INSERT A PARENTHESIS—  SYSTEM BALKS AT  ( ON THE FLY
42OO FORMAT (1X.A1.Z)
     IF  WRITE  (KCHANO. 4105) ICHAR(4)
     WRITE (KCHANO. 4105) ICHAR(N)
     IF (N.EQ.6> WRITE  (KCHANO. 4105> ICHAR(4)
     GOTO 9300


C    STUFF FROM PRIN USED TO BUILD TEXT STRING FOR  PR OR ME

C    GET STAT VARIABLE FILE NAMES i WRITE THEM
3900 IF(N. LT. 0. OR. N. GT. 11) GOTO 2700
     IF(N. EQ. 4) GOTO 3995
        IF(N. EO. 0) N-l
        IF(N. GE. 5) GOTO 3950
           DO 3920 1-1. 11
3920          ITEXT(I)«SFILE(I.N)
           GOTO 3990

3950    IF 3955.3970.3954

3954       N-N-1
3955       N-N-4
           DO 3960 1-1.11
3960          ITEXT(I)«DFILE(I.N>
           GOTO 3990

3970       DO 3980 1-1.11
3980          ITEXT(I>-IREFTABLE(I>
3990    FORMAT(1X2A2":"6A2". "A22>
        IFCIFL. EQ. "• "> WRITE(KCHANO.3990. END-9003. ERR-9003)
     Si             ITEXT(l). ITEXT(2). (ITEXT(I). 1-4. 10)
        IFdFL. EQ. •• -) WRITE (KCHANO. 3992. ERR-9003-END-9003) (ITEXT(I),1<
3992    FORMAT(1X6A2Z)
        GOTO 9300

3995 FORMAT(1XA2Z)
     WRITE(KCHANO.3995.ERR-9003.END-9003) LI9RNAME
     GOTO 9300

C    GET STAT VARIABLE NUMBERS
3500 N-IABS(N)
     IF(N. GT. 33) GOTO  2700
     I-IADD1


                                          126
-------
                              APPENDIX J  (continued)
     IF I»SFILE(N-8. 4)
     IF(N-29> 3910.2700.3980
3910    IF(N-20) 3990.3940.3920
3920       N-N-SO    »GET 1-B
           GOTO (3921.3922. 3921.3924.3S29. 3926. 3927. 3928).N
3922          IX-SFILEUO. 2>
              BFILEd0.2)-"TI"
3921          1-0
              CALL FHCHK
              CALL OTSCNd.SFILEd.N). »8BOO, IE. IEE)
3923          IF-IX
              GOTO 3990

3924          LDESC(7>»"Y<0>"*LlBRNArE/296
              LDESC(8)-(LIBRNAME.AND.377K)*296
              IEE-12
              CALL CTLEN(I. LDESC, 08800- IE. IEE)
              GOTO 3990

3S29          IEE-22
              GOTO 3930

3526          IEE»4
              GOTO 3930

3927          IEE-2
              GOTO 3930

3528          IEE-94
3930       CALL OTLEN(I.OFILE(1.N-4).«B800. IE. IEE>
           GOTO 3990

3940       I-1BUF. AND. 7
           GOTO 3990

39SO    IU-N-30       * UNIT
        CALL ACQSPCCFREE. IU. IE. IEE)
        I-IFREE
        IFdE. OR IEE) I—t
3990 CALL IFORMATd.KCHANO. O. "  -.•9003)
     GOTO 9300

C    GET t UKITE DATE
4000 CALL GETTKIYR. IMO, I DAY, IHR  . IHW, ISEC. »40lO. IX. IX, IX. IX. IX. IX)
4010 FORMATdXI2"/"2)
     WRITE IMO
     CALL IFORMATdDAY. KCHANO. 2, "0". W003)
4020 FORMAT(" X"2)
     WRITE(KCHANO. 4020. END-9003- ERR-9003)
     IYR-IYR-IYR/100*100
     CALL IFORMAT(IYR.KCHANO.2."0",«9O03)
4030 FORMATC2X.12":"Z>
     URITE(KCHANO.4030, END-9003.ERR-9003) IHR
     CALL IFORMAT(IMIN. KCHANO. 2. "0".«90O3>
                                          127
-------
                              APPENDIX J (continued)
4040 FORMAT<« : "Z)
     WRITE
     NTEXT-0  •
5090 WRITE(TTO.5000)
     CALL IGST 1(40,ITEXT,0.1CDXZ,»5200. »9250>
     IF (ITEXT(1)/400K. EG. 134K) GOTO 5190    »\ HARKS END OF TEXT
        11-40
        IF (NTEXT. EO. 0) GOTO 5096    »ELSE INSERT LEADING SEMI-COLON
           DO 5095 I«2.II
              J-II-I+2
              IF  (ITEXT (J-1M ITEXT(J)-(ITEXT(J-1).AND. 377K)»40OK+
     S.                   < ITEXT(J>/4COK)
5095          CONTINUE
           ITEXT11>-((ITEXT 11)/2S6 >.*ND. 377K)*"<73><0>"
5096    FORMAT(1XA2Z)
        NTEXT.-l
        DO 5094 I-1.I1
           III-Il-I-M
           IF l,  111)
           GOTO 5090 .00 BACK FOR MORE TEXT

9150 NTEXT-0 iEND OF TEXT FOR NOW
     GOTO 9300

5200 IFdFL. EO 10>GO TO 5090 i CNTL-X
     GOTO 9003               < HANDLE OTHER CONTROL CHAR NORMALLY

5250 CALL TPOP(DFILEC1.6). 95090.IE.IEE)      »HANDLE EOF
     GO TO 5090
C    —	 ERROR MESSAGES
C    	 GRIPE ABOUT ILLEGAL STAT POINTERS

8600 FORMAT <" POINTER OUT OF BOUNDS")
     WRITE (TTO.8600)
     GOTO 9004

8750 FORMAT (IX. 17. " IS NOT A ".Z>
     WRITE (TTO.8750) N
     GOTO 8752

8751 FORMAT <1X.17.- IS A PROTECTED".Z)
     WRITE (TTO,8751) N
8752 FORMAT (" MSDS VARIABLE!")
     WRITE (TTO.8752)
     GOTO 9004

8755 FORMAT <"  INVALID")
     WRITE (TTO.8755)
     GOTO 9004


                                         128
-------
                              APPENDIX J (continued)
8900 FORMAT <" ILLEGAL OPERATION ". C12. 9, A2. 012. 9)
     Il-ISPT-1
     URITE  FSTACK(II>.IFL,FSTACK(ISPT)
     OOTO 9004

8950 FORMAT C" TOO FEW OPERANDS")
     URITE (TTO.8950)
     COTO 9004

8805 CALL CLOSE(KCHANA.IE)
     HCHANA—1
8800 URITE(TTO.8810) IE.IEE
8810 FORMAT(/" I DOS ERROR   OPERATION"OI3- CODEHOI6)
     COTO 9004

9790 FORMATCIFILE.  "*A2". "A2H, IDOS ERROR"/
     1         OPERATION"OI3".  CODE-OI3)
     URITE(TTO.9790) (JDESC(I). 1-4.10). IE, IEE
     COTO 9004

9770 WRITE(TTO, 9750) (DFILE(I.*),I»4,10),IE,IEE
     COTO 9004

     END
                                         129
-------
                                      APPENDIX  K

                              Ltsttng of Program RLQC
RLOC (REV 28.  2/28/84) ACCEPTS THE FO-LOWINC COnnANDS:

D (H)        »DISPLAY (HARDCOPY) THE QUALITY CONTROL CHART
S    {APPEND SUMMARY OF CURRENT QC INFO TO RLQC.99

•MX. J        i«ET DATA FROM RESPONSE LIST FOR ENTRY J FROM LIBRARY UX

 Y-AXIS:
YO   AMOUNT
Yl   AREA
Y2   HEIGHT
Y3   tAREA»REF. AMOUNT>/0 QC BASED ON DATA THRU J MONTH.  K DAY. L YEAR.
     ;DATA SORTED  l> DISPLAYED BY RUN DATE * TIME

L J. K        ; WARN I NO fc CONTROL LIMITS AT J J. K STD DEV, DEFAULT 2. 0 & 3. '

K (P)        iKEEP (GET) PARAMETERS          I        INITIALIZE
E    ;EXIT                           a       iHARDCOPY THIS PACE
ED   .ENTER EDRL
                                         130
-------
                              APPENDIX K (continued)
C    LWRLQC28. FR     2/2B/B4
C    DO QUALITY CONTROL ON RESPONSE LISTS

C    WRITTEN BY:     LYNN H. WRIGHT, PH.D.
C                    EMSL/EMD/PA8   MD-7B
C                    U. S. ENVIRONMENTAL  PROTECTION AGENCY
C                    RESEARCH TRIANGLE PARK.  NC  27711

C                    <919>-941-2991     FTS 629-2991

     PARAMETER TTO-10. TTI-10, LPT-2. DSK-1
     PARAMETER MAXQ-100. LEN«22. LENH-B4
     PARAMETER UP«0. DOWN-1. CLEAR-2,OPENP-3. TEXTH-3, CLOSEP-4

     INTEGER JO(LEN).DFILE16. DEVICE

     REAL AREAS. AREA, HIT, AMNT.
     Si       METR. METHR(2).AREAR.HITR. AMNTR

     COMMON /CDATA/ IO(LEN. MAXQ). FLIMITS(4), STATS(4)

     COMMON /CAREA/ IAREA(44)

     INTEGER
             INSTO), SAMPLB<32). DATE<4>. RUNTIME. ANALIST(4>.
             FORMULA(10). ICONDITIONS(32). SUBMITTED(4). ACCOUNT(4).
             NCALI8(11).NDATAF(11).
             DFSU. DFSU1. DFILE, SFILE,
             HIMASS,SCNFCN. THRESHOLD.
             •AMPINT.BASE. HIREF.UPSCAN

      OMMON /CMAIN/
             NPROG.DFSU, DFSU1, ITEMP(19 >.
             DFILE(12. *).SFILE(11.4),
             INSTD<3).IREFTABLE(I1>.
             IADD1. IADD2.IBUB1. I8UB2.18UB3. ISUB4.
             JADD1.LIBRNAME. LIBRNUMB.IBUF.
             ISCN(49>.lACQ(lOO). IDAT(49)

      QUIVALENCE
             (ITEMP1.ITEMP).
             (ITEMP14.ITEMP(14)>.
                                          131
-------
                         APPENDIX  K (continued)
I       (ITEMP19, ITEnPU9»

FOR SCAN PARAMETERS
EQUIVALENCE
        (NDATAF, ISCN(1».
        (LOWMASS.1SCN<12)>.
        (HIHASS-ISCN(13)).
        (UPTIME.ISCNC14)).
        (DOWNTIME, !SCN(16».
        (TOPHOUO.1SCNU8)),
        (BOTTOMHOLD.ISCN(SO)),
        (SCNFCN,ISCN<22)>,
        (IACCVOL. ISCN<23)>.
        (ITCON,ISCN124)),
        (JADCS.ISCNJ29)),
        (MPT, ISCN(2A)>.
        (JIOND, ISCN<27»,
        (MSAMP, ISCN(28)).
        (UPSCAN, ISCN(29».
        (INST.  tSCNOO) ),
        (RESOLUTION, ISCNO3) ),
        (THRESHOLD.  I8CN<39)>.
        (MRATE, ISCNC36)).
        (SAMP INT.ISCN(37».
        (MAflEA, ISCN(38)>.
        (M1NWIDTH, ISCNO9) ),
        (MINFW. ISCN(40».
        (IBSLN,ISCNU1)).
        (I8AT,  ISCN(4S)>,
        UTRLR, ISCN(43)),
        (MZERO. ISCN(44»,
        (MFULL. ISCN(49»
FOR ACQUISITION PARAMETERS
EQUIVALENCE
&       (DATE, lACfltl)),
        (RUNTIME. IACQO)).
        (NSCANS. IACQ(6> ).
        (MSCANS, IACQ(7».
        (WEIGHT. IACO(B».
        (SAMPLE. IACQC10)).
        (ICONDITIONS. IAC9(42) K
        (SUBMITTED. IAC9(74».
        (ANAL 1ST, IACQ(7S)>.
        (ACCOUNT, IAC<1<82».
        I FORMULA. I ACQ ( 86 ) >
FOR ACCUdULTED INFO.
EQUIVALENCE
&       (MINAREA
t>
d
«i
S<
Si
                  IDAT(1».
         (MERGE, IDAT(2».
         (IATOL, IDATO)),
         (ITOL. IDAT<4>>,
         (LASTPEAKS. IDAT(9».
         (IDEF, IDAT(6)>,
         (INOCT, IDAT(B)).
         (ICUCT. IDAT(9».
         (IBKCT, IDAT(lO) ),
                                iORIG DATA FILE NAME
                                iLOW MASS FOR SCAN
                                I HI MASS FOR SCAN
                                i UPSCAN TIME (IN SECS)
                                iDOWNSCAN TIME (IN SECS)
                                (HOLD TIME AT TOP (SECS)
                                iHOLD TIME AT BOTTOM (SECS)
                                tSCAN FUNCTION FOR ACQUISITION SCAN
                                iACCELERATING VOLTAGE
                                
-------
                                      APPENDIX K  Ccontlnued)
e
                     (SCNRATIO.IDAT<11>>.
                     (JS AMP I NT, IDAT(29»>
                     (JRATE. IDAT<26>>,
                     (JACCVOL, IDAT(27)),
                     (LOWREF,  IDAT(2S».
                     (HIREF. IDAT<29».
                     .
                     (NCALIB.  IDAT<32».
                     (BASE. IDAT(43».
                     (ITOT. IDAT<44».
                     (LASTPEAK.IDATC49))
                                     iriULT  BACK  BY A FACTOR UP IN ADD
                                     JCALI  SAMP INT
                                     I CALXBRATION RATE
                                     *CALI  ACC VOL
                                     JLOU KEF MASS.   CALIB DATA
                                     JH1CH  REF MASS
                                     (COUNT OF REF PEAKS KNOWN
                                     JCALI  SCAN  »
                                     I CALIBRATION TALBLE NAME
                                     i BASE  INDEX.  COMPUTED VALUES
                                     I TOT ION
                                     •PEAK  COUNT
     DATA ICLIST /I. 3. 9. 10. SO. 90. 100/
     DATA MESSACES/"AMOUNT". 3*0."AREA". 4*O."HEIGHT",3*0.
     «.       "RESP.  FACT. <0>". "RESP. FACT. <0>". "RET.  TIME<0>".0.
     Si       "REL.  RET. TM.  ","     MEAN: <0>". 0. •     STD DEV:«. 2»0/
     DATA MONTH/0,31.99.90, 120. 191,181. 212. 243, 273, 304, 334. 36S/
     DATA JD£SC/"D<0>", 0. 1. "RLOC»»". 0. 0. 0. "ME". O/
     DATA KSPEC/'l;RLQC. »9<0>". O/
     DATA LDESC/"D<0>".0. 1,4*0. "RL".0/
     DATA IFRHT/"UX, Fll.  3. Z)<0>". 3*0/

     CALL PLOTP( I. KCHAN. IXMAX. ••000, NCOPY)
     CALL IUSNM(JDESC(3»
     LDESC(4)«LIBR NAME
                             JSTATUS OF NAME IN SUMMARY
                             JTOCCLE FOR SUMMARY TO RLOC.99
     IENTRY*0
     ISUMRY—I
     IBASE-0
     ITRENWR-4
     ITRENCN-7
     CONTFAC-3. 0
     WARNFAC-2. 0
     Nl-LIBRNUHB
     IYVAR«1 iDEFAULT Y
     IXFLAO-0
     IRFLAC-0
     IFL-0

C    SET UP TO CET LIB INFO
11   DO 14 1-1.39    ;CLEAR CMPD NAMES fc OTHER  LIB  STUFF
        NAME(I)*0
14      NAMER(I>«0
     IU1-0
     IU2-0
     IU3-0
     IU4-0
     IU9-0
     IU6-0
     FMASS-O
     SMASS'O
     FMASSR-0
     SMASSR-0
     LDESC(7)»0
     IBYTE-(LDESC(4). AND. 377K). EQ.  0  iONE LETTER  OR TUO?
     DO *01 J-1,S            tCREATE EACH DIGIT IN  TURN
        ID-"<0>0"«+10D
-------
                               APPENDIX K (continued)
        IBl-IB. AND.1         (TOP OR BOTTOM OF WORD?
        IW«/2  /WORD POSITION IN LDESC
        LUD«LDESC(IW>
        IF -(LWD.AND.377K)+ISHFT(ID.8)
        IF (IBl.EQ. 0) LDESC(IH)-(LHD.AND. 17740OK)-HD
*01     Nt-Nl/10
     ICH—1
     IDSW-0
     1BUF-0
10   IC-0
     IE-34K
     ISORTED—1      i FLAG FOR REORGANIZED RL DATA
     CALL FMOPS  ;ONLY READ WHAT  IS THERE
     IE-40K
     CALL FMRD
30      CONTINUE
     IC-HAXQ
     URITE
     IF(J) GOTO 200

     IF(IDSU) GOTO  700
     CALL PLOTS(1.0.ICHARH. "RLOC:  ->
     CALL IGET1 (INPUT, IFL. IBIT. 3, N. FN, *90. «7000)
220  IF(IFL. EO. "t  -)  GOTO 9700
                                         134
-------
                              APPENDIX K  (continued)
230
IF (IFL. EQ. "• "> GOTO 3OO
IF
IF(INPUT) GOTO 230
   ZF(IFL) GOTO 240
      GOTO SCO

IF(INPUT«-IFL. EQ. 0) GOTO 200
INPUT*(INPUT. AND. 177400K>*40K
IF (INPUT. EQ. "Y ") GOTO 500
IF (INPUT.EQ."B "> GOTO 920
IF (INPUT. EQ. -L •> GOTO S30
IF(INPUT.EQ."I
IF(INPUT.EQ. "0
IF(INPUT.EQ. "H
IF(INPUT.EQ."E
IFCNPUT. EQ. "Q
     IF(INPUT.EQ. "5
 GOTO 10
 GOTO 700
 GOTO 701
OR. INPUT. EQ. "Z ") GOTO 9000
 GOTO 400
 GOTO 390
240  WRITE(TTO,7373) ;EXPLAIN LEGAL COMMANDS
7373 FORMAT<"1"Z>
     IDSU-0
     KCHANA»TTO
310  CALL OPENRC1-EXPLRLOC. DS",DSK. IE)
     CALL FCOPY(DSK,KCHANA. «320,IE.IEE)
320  CALL CLOSE(DSK.IE)
     IF(KCHANA.EQ. TTO) GOTO 90
     UftITE(KCHANA. 7373. END-330. ERR-3X)
     IFdFL. EO. •"> ") URIT£(KCHANA.7373. END-330.ERR-330)
330  CALL CLOSE(KCHANA,IE)
     GOTO 200

400  KCHANA-LPT
     CALL OPLPT(KCHANA.»20O)
     GOTO 310

C    CREATE LIB DESCRIPTOR
300  INPUT"INPUT-(4OK. AND. ((INPUT. AND 377K). EQ. 4OK)>
     LDESC(4>«INPUT+(LIBRNAME. AND. (INPUT. EO. 0)>
     Ni-M-KLIBRNUMB. AND.  (H. EQ.0))
     GOTO 11

9OO  IYVAR-N+1       i 1-AMOUNT.  2-AREA.  3-HEIOHT.  4*AREA RESP FAC
     IF (IYVAR.LT. l.OR. IYVAR. OT. 7>  IWAR<*1    j 9-MEICHT RESP FAC.
     GOTO 100        '••RET TIME.  7-RRT

920  IBASE-0         
-------
                              APPENDIX K  (continued)
        IF (MOD(IYR,4).EO. 0. AND. IYR. MID. N. OT. 2) LEAP-1
        IDAY-HONTH < N ) «-m-LEAP
        IF (IDAY. OT. < MONTH  HA*NFAC»FN
     IF (FM. GT. 0. ) CONTFAC-FF1
     CONTFAC-AHAX 1 ( CONTFAC. UARNFAC >
     GOTO 100

390  ISUMRY-0
     KCHAN-DSK
     CALL OPENU(KSPEC.KCHAN. »8800. IE)
     CALL POSIKKCHAN. -1,-1,-1, IE. •8800)
     IF (IENTRY EQ. 0> WRITE (KCHAN, I3b0)  (NArlE(J)  J-1,30)
     IENTRY-IENTRY+1
     IDSW— 1
     DEVXCE-1
     GOTO 7041        ;NOT  PLOTTING  SO SKIP  THE SETUP STUFF

C    START SETTING UP THE  PLOT
701  DEVXCE-2
     KCHAN-LPT
     GOTO 7009

700  DEVICE-1
     IDSW-0

7005 NCOPY-2


                                        136
-------
                              APPENDIX  K (continued)
311
512
CALL PLOTP GOTO 912
   CONTINUE
ICI-ICLIST(J)
     CALL PLOTSCDEVICE,0,IYMAX-ICHARH, TEXTH) i 1ST LINE OF HEADER
     WRITE(KCHAN. 4021) (LDESC(I). 1-4.7)
4021 FORMAT <" RESPONSE"T2l"LIB: "4A2" MASS:"!)
     IF(SMASS.LE. 0) GOTO 1220

        MASS-F«ASS*S«ASS
        MASS-(MASS*l)/2
        WRITE(KCHAN,1210) MASS
1210    FORMAT(I6Z)
        GOTO 1290

1220    IFCFMASS. ME.0. ) GOTO 1240
        IFtSMASS. LT. 0. ) GOTO 1230
        WRITE(KCHAN. 1229)
1229    FORMATC   RIC"2)
        GOTO 1290

1230    FORMATC   *"I22)
        MASS—SMASS
        WRITE(KCHAN.1230) MASS
        GOTO 1290

1240    FORMAT{"   TOT'Z)
        WRITE(KCHAN,1240)
1290 IF (LNUMR.EQ. 0) WRITE (KCHAN. 1291>
1251 FORMAT(  "  (NO REFERENCE COMPOUND"!)
     IF (LNUMR. EO. 0) GOTO 1390
        WRITE (KCHAN, 4023) LNAMER. LNU1R
4023    FORMATC"   (REF."A2":"152)
        WRITE (KCHAN.4025)
4025    FORMAT("  MASS:  "Z)
        IF
-------
                              APPENDIX K  (continued)
1320    IF GOTO  1330
        WRITE(KCHAN.1223)
        GOTO 1390

1330    MASS—SMASSR
        WRITE(KCHAN, 1230) MASS
        GOTO 1390

1340    WRITE(KCHAN.1240)
1330 WHITE (KCHAN)  -)"
     WRITE(KCHAN, 1360)  (NAflE(J)  J-1.39)       j2ND LINE OP HEADER
1360 FORHAT(" CUP:"39A2>
     IF (LNUMR) WRITE  (KCHAN. 1361)  (NAPIER (J)  J*1.39)
1361 FORfAT(" REF:"39A2>     » 3RD LINE OF  HEADER
     IF CIC.E&. 0) GOTO  200


C    STATISTICS CALCULATIONS.  FIRST INITIALIZE
7041 XHIN-64»(10. «*10)
     XHAX — XMIN
     STATS<2)-0.
     STATS(3)»0.
     BASETOT-0.
     STATS(4)«O.
     ROUNDOFF-1439.  /1440
     AREAMIN-64K10. »«10)
     AREAT1AX-0.
     AREATOT-0.
     DO 7049 J«1.4
7049    FLIMITS(J)«0. 0
     JBASE'O

C    MAIN STATISTICS LOOP
     DO 703 J«l,1C
        DO 7031 Jl-1.22     (SO LOCALS  WORK
7031       JQ(Jl>»I ADD HINUTEb AS FRAC
        XAREAS(J)-DAYS
        XMIN-AMINKXMIN, DAYS)
        XMAX-AP1AX1 (XMAX. DAYS)
        IF (IYVAR.EO. 1) FL-AMNT
        IF (IYVAR. EQ. 2) FL-AREA
        IF *(J*FL-A*EATOT>»«2/(J* i CK  THIS
        AREAMIN-AHIN1(AREAMIN, FL)
        AREAMAX-AMAX1(AREAMAX. FL)
        IF ((.NOT. IXFLAG  AND. J. OT. IBASE).OR.  » CALC STATS FOR BASE
     ti              (IXFLAG. AND. DAYS. GT. (XBASE«-ROUNDOFF> > > GOTO 703
           BASETOT«BASETOT*FL
           JBASE-JBASEt-1
           IF  (JBASE.OT. 1)  STATS<4 )»ST ATS(4)*
     t<                 (JBASE*FL-BASETDT) *«2/ ( JBASE* < JBASE-1 > >


                                          138
-------
                              APPENDIX K (continued)
703     AREAS(J>»FL

     STATS(1)»AREATOT/IC
     8TATS<2)-SQRT/CIC-1»
     IF (JBASE.LT. 2) GOTO 9022
        STATS(3 >-BASETOT/JBASE
        STATS(4)-SQRT(STATS(4)/
        OOTO 502

9022    6TATS(3>«STATS    »TAKE-OUT VALUES
        8TATS(4)-STATS(2)
        JBASE-1C
        XBASE-XMAX
902  FLIMITS<1)»STATS<3)«-STATS(4>»CONTFAC
     FL1MITS<4)"STATS<3)-STATSC4)»CONTFAC
     FLIMITS < 2)-STATS(3)+STATS(4)•WARNFAC
     FLIMITS<3)-STATS<3>-STATS<4)«UARNFAC

     AREALAST-AREAS(1)
     ICONT-0 (COUNT * OF EXCURSIONS BEYOND CONTROL LIMITS
     XUARN-0 (COUNT • OF EXCURSIONS BETWEEN LIMITS
     IUARNC*O        »CURRENT • OF COMSEC FTS ABOVE UL
     IUARNFL-0       iMAX« OF CONSEC PTS ABOVE WL
     ITREN-0 (SLOPE VECTOR
     ITRENFL-0       'LONGEST SLOPE TREND
     IMEAN-0 (CURRENT * OF SEQUENTIAL PTS.  TO 1 SIDE OF STATSO)
     IMEANFL-0       (MAX ABS VAL OF IMEAN
     JLAST—1

     DO 8010-J-l, 1C
        IF . LE. FLIMITSU). AND AREAS(J). OE. FLIHITSC4M
     «.          eOTO 8012
           ICONT-ICONT*!
           GOTO 8020

8012       IF (AREAS(J).LE. FLIMITS<2). AND. AREAS(J).OE. FLIMITSO))
     *             OOTO 8020
              IUARN-IWARN+1
              IF (J.NC.JLAST*!) IUARNC-0
              IWARNC-IWARNC*!
              XUARNFL«MAXO( I WAR NFL. XUMNC >
              JLAST-J
8020    IF (AREAS(J)-STATS<3» 8032.8036.8034
8032       I MEAN-CIA X0( 1, IMEAN* 1 >
           OOTO 8038

8034       IHEAN-MINO<-1, IMEAN-1)
           GOTO 8038

8036       IMEAN-0
8038    IMEANFL-MAXOCIMEANFL. IABS(IMEAN))
        IF (AREAS(J)-AREALAST) 8042.8048.8044
8042       IF (ITREN. LT. 0) ITREN-1
           GOTO 8046

8044       IF (ITREN. OT. 0) ITREN—1
8046    ITREN-ITREN*ISICN(1.ITREN)
8048    AREALAST-AREAS(J)
                                        139
-------
                              APPENDIX K (continued)
6010 ITRENFL»«AXO(ITRENFL, XADS(ITREN))
     IF (ISUHRY. EQ. 0) eOTO 7044


C    PLOT THE AXES * LABEL THEM
5021 FORMAT(1X,4A2.Z)
     CALL CCDCZ(ICTRD)
     ZF (ICTRD) GOTO 800
     CALL PLOT(DEVICE.IXO. 1YE. UP)
     CALL PLOT(DEVICE, IXO, IYO.DOUN)  ;PLOT Y-AXIS
     CALL PLOT(DEVICE. IXE. IYO, DOWN)  ;PLOT X-AXIS
     IF (.NOT.  IXFLAC) CALL PLOTS (DEVICE. lXriL-3*ICHARU, IYP.B. "INDEX •")
     IF (IXFLAC) CALL PLOTS(DEVICE,IXML-3»ICHARW,IYHB."  DATE")

     RANGE- (AREAMAX-AREAfllN > /a
     AREAMED*(AREAHAX+AREAMIN>/2
     TOL-. 01                                                                         f-
     IF (IYVAR.EQ. S. OR. IYVAR. EQ. 3. OH. IYVAR. EQ. 5>  TOL»1.
70S  IF (TOL. OT. RANGE) GOTO 707
        TOL-TOL*a    i A LITTLE SELF-SCALING LOOP
        GOTO 708
707  AREAMIN-AMAX1(0. .AREArtED-TOL)
     AREAnAX*AREAnED4-TOL
     AREARANCE«AREAnAX-AftEAniN
     ARAN4-AREAMANGE/4
     YFAC*IYLEN/ARCARANGE
        IY-IYO+YFAC*   GOTO 710
              DO 711 Jl-IXO, IXE-1XINC
                 CALL PLOT(DEVICE,Jl.IY.UP)
711              CALL PLOT(DEVICE,Jl+ICHARM. IV,DOWN)
710        CONTINUE
     IF (IXFLAC) GOTO 7060

        XFAC*FLOAT(IXLEN)/(IC+1>     'TIC fc INDEX X-AXIS USING ENTRY •
        DO 7051 J-1.6
           IF  «20»ICLIST(J».OE. 1C) GOTO 7052
7051       CONTINUE
7052    ITICO-ICLIST(J)
        DO 70S J»0.1C.ITICO
           IXT-IXO»J«XFAC
           CALL CCDCZ(ICTRD)
           IF  (ICTRD) GOTO SCO
           CALL PLOT(DEVICE. IXT,IYO, UP)
           CALL PLOT(DEVICE. IXT.lYO-ITIC, DOWN)
           IXP-ICHARU512
           IF  (J. OT. f) IXP»ICHARW*IXP
           IF   J
               IF (J. «T. *. AND. J. LE. W)WRITE(KCHAN, 7O92) J
               IF (J. OT. 99)WRITE(KCHAM 7093) J


                                         140
-------
                              APPENDIX  K (continued)
7091
7092
7093
70S
7040
7061
              FORMAT(IX. 12)
              FORMAT(IX. 13>
              FORMATdX. 14. Z)
           CONTINUE
        XX»IXO+JBASE«XFAC    »-ICHARW912
        COTO 7100
        ASSIGN 7066 TO IPRDAY
        XMINO»AINT INDEX X-AXIS USING DATES
7066
           IF (12»ICHARW/ITICO. CT. XFAC) COTO 7061

        II-INT(XRANCE)
        ICH7»ICHARW912+4»ICHARW
        DO 7066 J-0.II.ITICO
           XXT«XXO+J«XFAC
           CALL CCDCZ(XCTRD)
           XF (ICTRD) COTO 200
           CALL PLOT(DEVICE. XXT. IYO.UP)
           CALL PLOT(DEVICE. IXT.IYO-ITIC.DOWN)
           CALL PLOT(DEVICE. XXT-ICH7.IYO-ITIC-ICHARH. TEXTH)
           DAYS«XMINO*0
           COTO 4200 ;THEN COME BACK TO 7066
           CONTINUE
        IX-IXQ*(XBASE*143*. /1440. -XMINO>*XFAC
                                     iBASE BOUNDARY VERT DIVIDR
7100 IY«IYO*ICHARH912
     DO 7103 IY«IY.IYE.ICHARH312
        CALL FLOT(DEVICE. IX, IY.UF)
7103    CALL PLOT(DEVICE. IX. IY. DOWN)

     IF < tYVAft. EO. 2. OM. XYVAft. EO. 3. OR. IYVAH. EO. 6) GOTO 7101
        IFRMT(»)•-. 3"
        ROUNDOFF-. 0009                        i FOR OUTPUT PURPOSES
        COTO 7102
                             iTIC t INDEX Y-AXIS
7101    ROUNDOFF*. 9
        IFRMTO)-". 0"
7102 XXT«lXMt.-37*ICHARU
     ASSIGN 7069 TO IFRTIM
     DO 706 J-0. 4
        lYT«IYO*J«IYLEN/4
        R«AREAMIN*J»ARAN4fROUNDOFF
        CALL PLOT(DEVICE. IXM. IYT-ICHAHH912, TEXTH)
        CALL CCDCZ(ICTRD)
        XF (XCTRD) COTO 20O
        IF (XYVAR. EQ. 6) COTO 4120    ; RETURNS AT 7O69
           WRITE (KCHAN,IFRMT) R
7069    CALL PLOT(DEVICE.IXO,IYT.UP)
        CALL PLOT(DEVICE. IXD-ITIC, IYT. DOWN)
706     CONTINUE
     IXL"IXO*XFAC
     IYL"IYO*(AREAS(1)-AREAMlN)«YFAC
     DO 704 J«l.1C
                                     JPUT DATA PT8 ON CRAPH
                                        141
-------
                              APPENDIX K  (continued)
        CALL CCDCZ(ICTRO)
        IF (ICTRD) GOTO 200
        IX»IXO+J»XFAC-ICHARWS12
        IF (IXFLAC) IX-IXO+(XAREAS(J)-XMINO)»XFAC-ICHARW912
        IY»IYO+(AREAS(J)-AREAMIN)«YFAC-ICHARH912
704     CALL PLOTS(DEVICE. IX. IY. "X")

     CALL PLOTS(DEVICE,IXO-9»ICHARW. IYML. TEXTH)
7044 Jl-6»IYVAR-9             I UNITE 8TAT INFO. CONTROL MESSAGES.
     J2-J1+9                  » ti LABELS ABOVE  GRAPH
     URXTE (KCHAN.5021)  J-J1.J2)
     IF (.NOT. ISUMRY) GOTO 9027
     ASSIGN 9025 TO IPRTIfl
        ASSIGN 9026 TO IPROAY
        DAYS-AINT(XBASE)
        Jl»37
        DO 9026 1*1.4
           J1-J1+6
           J2-J1+5
           R-STATS(I) ^ROUNDOFF
           WRITE  (KCHAN.5021)  (MESSAGES(J)  J-J1.J2)
           IF (IYVAR.EO. 6) OOTO  4120 ; RETURNS  AT  9025
              WRITE (KCHAN. IFRMT)  R
5025       IF (I.NE. 2) OOTO  5O26
              Jl-37
              IF  (ISUMRY) CALL PLOTS(DEVICE, IXO+S*ICHARW,
     *                    IYML-1 CHARM. TEXTH)          ; 2ND LINE
              WRITE (KCHAN. 9024)
9024          FORMAT (" BASE- ".Z)
           IF (IXFLAO) GOTO  4200
              WRITE (KCHAN. 7093) JBASE
9026       CONTINUE

9027 FORMAT UX.T40, Z)
     IF (ISUMRY) CALL PLOTS  (DEVICE.IXML-12»ICHA*W. IYE*2*ICHARH. TEXTH)
     IF (.NOT. ISUMRY) WRITE  (KCHAN.9O27)
     IF ( ICONT. LE. 0. AND I WAR NFL. LT. 2. AND. ITRENFL. UT. ITRENCN AND.
     ti          IMEANFL. LT. ITRENCN) GOTO 729
        WRITE (KCHAN. 729)
        OOTO 727

725     FORMAT  <"  •**• OUT  OF CONTRO. •**• ")
        IF (I WARN. LE. 0. AND. ITRENFL. LT. ITRENUR. AND.
     *             IMEANFL. LT. ITRENWR) GOTO 720

        WRITE (KCHAN.727)
727  FORMAT ("       •• WARNING  •« ")
     IF (ISUMRY)  CALL  PLOTS  (DEVICE.IXM. IYE+ICHARH.TEXTH)
     IF (ICONT.  GT.0) WRITE (KCHAN, 730) ICONT
730  FORMAT (IX. 15. " PTS  EXCEED  C. L- ". Z)
     IF (IWARNFL. GT. 1) WRITE (KCHAN. 732) IWARNFL
732  FORMAT (IX,19,* CONSEC  PTS  EXCEED W. L. ".Z)
     IF (IWARN.  GT. 0. AND. IWARNFL. LE. 1) WRITE (KCHAN,734) IWARN
734  FORMAT (IX, 19. " PTS  EXCEED  W. L. "Z >
     IF (ITRENFL. GE. ITRENWR) WRITE (KCHAN. 736) ITRENFL
736  FORMAT (IX,19." POINT TREND".Z)
     IF (IMEANFL.GE. ITRENWR) WRITE (KCHAN. 738) IMEANFL
738  FORMAT (IX,19." CONSEC  PTS  1  SIDE OF MEAN-.Z)


                                        142
-------
                             APPENDIX K (continued)
     WRITE (KCHAN)
720  IF (.NOT. ISUMRY) CALL CLOSE (KCHAN. IE)
     XSUNRY--I
     IF (DEVICE.EQ. 1) GOTO 200

     1TE«P(1)-"LW"
     XTEMP(2)-"RL"
     ITEMP(3)-"OCH
     ITEMP(12)»XAREA(4>
     XTEMP(13)-XAREA<34)
     1TEMP<14)»O
     CALL LOADITCPLOTH")


C    PRINT THE TIME R
4120 FORMAT(1X14":"Z>
     IR1»R/60.
     XR2-R-IR1»60.
     WRITE(KCHAN,4120) IR1
     CALL IFORMATUR2. KCHAN, 2. "0". «90)
     GOTO IPRTIH

C    CALC It PRINT DATE   •« NOTE DAYS (XAREA) ALREADY BIASED BY  10000.
C    ORIGINALLY COT THIS FROM EDRL. BUT CHANCED THE DO 4202 SECTION
C    IT SEEMED TO BE  INCORRECT—IT TESTED HONTH( 11). VS. 2  IN LEAP YRS
C    AND TESTED  IYR+1 FOR LEAP YEAR.
4200 DAYS-DAYS*ioooo.
     IYR-DAYS/365.
     XDAY*DAYS-369. *IYR
     IF (IYR/4)  XDAY-IDAY-IYR/4
     IF (IDAY OE. 0) GOTO 4201
        IYR-IYR-1
        IDAY"IDAY*3*9
4201 IYR-IYRf73
     IF (IYR. CE.  100)  IYR-IYR-100
     DO 4202 riO-1. 12
        «l»«ONTH(nO>
        XF  (MO. OT. 2. AND. MOD( IYR, 4). ttt 0) Ml-m + l
        IF  (IDAY. LT. Ill) GOTO 4203
4202       CONTINUE
4203 MO-HO-1
     IDAY»IDAY-HONTH(MO)*1
     WRITE(KCHAN.4204) MO,IDAY.IYR
4204 FORMATCl'X. I2"/"12"/"I2, 2)
     COTO IPRDAY

*000 CALL RESET
     CALL LOAD:T(-EXEC-)

8800 WRITE INPUT-INPUT-40K
     JDESC(6)-INPUT
     CALL TPUSH(DFILE16.»9790. IE. IEE.JDESC)


                                         143
-------
                              APPENDIX  K (continued)

     GOTO 200

9790 FORMAT("IFILE:  "6A2". "A2",  "Z>
     WRITEdTO. 97SO) (JDESCU), X-4, 10)
     GOTO 8800

9770 URITE(TTO.9750) (DFILE(I. A), 1-4,10)
     GOTO 8800

     END
                                         144
-------
                                      APPENDIX L


                              Listing of Program GROB

 GROB ACCEPTS THE FOLLOWING COMMANDS.

ID   iEXIT TO IDOS
D         ;DISPLAY (HARDCOPY) RESULTS
E 'Z>        >EXJT TO USDS
I <')        ;READ CHRO 1* AF-(BACK. AREA OF PEAK ABOVE  10% OF MAX)/
                     (FRONT AREA OF  PEAK ABOVE 10% OF MAX 1*100
     .0        .RESOLUTION BETWEEN CHRO Si ChROA
     . tXj PRINT A WARNING IF RESOLUTION CJ

5F08 PERFORMS ITS CALCULATIONS ON THE CENTER PEAK(S> IN CHRO  99
• -WKJA 99 FILES.   THE FORMER MAY BE GENERATED USING CHRO/Kt.. .      .H;£.
""WE LATTER MAY BE OBTAINED FROM CHRO 99 BY
FIi_E 
-------
                               APPENDIX L (continued)
C    SROB32 FR

C    WRITTEN BY:     DANIEL J. DRISCO.L & LYNN H. WRIGHT
C                    EMSL/EMD/PAB  MO-7B
C                    U. 8. ENVIRONMENTAL PROTECTION  AGENCY
C                    RESEARCH TRIANGLE PARK, NC  27711

C                    <919)-941-243B     FTS 429-2438
C                    <91*>-341-2991     FTS 629-2991


C    THE ABOVE  IS THE MOST RECENT VERSION OF GROB. FR PROGRAM READS
v    *u LISTING CHRO. 99 FILE CREATED FROM ANALYSIS OF  A  C*CB .11XT«J*E
C    • »* T-TTSi,  iNTO A CAPILLARY COLUMN.  THE ROUTINE CALCULATES THE
C    RESOLUTION, 8ASICITY. ACIDITY. AND X PAF OF THE  GROB MUTUPE.
C    IT ALSO TESTS FOR ACCEPTABLE VALUES OF THESE PARAMETERS.
C    THIS ROUTINE IS MADE UP OF PORTIONS OF OUAN. FR AND CHROl FR.


C    VALUES OF PPARMCNCHPO. N>  :
C            W-l—PEAK BASE WIDTH
C            N-2—PEAK RETENTION TIME
C            N-3—BACK PEAK AREA ABOVE 10% BASELINE
C            N»4—FRONT PEAK AREA ABOVE 10% BASELINE
C            N«9—TOTAL PEAK AREA
C            N-«—7. PEAK ASSYMETRY FACTOR  (XPAF)
C            N-7-10—UNUSED


     PARAMETER TTO-10. TTI-10. LPT-2. OSK-1, JPIAX»100
     PARAMETER UP-0-DOWN«1. CLEAR-2, OPENP-3. TEXTH-9.CLOSER-4

     COMMON/CCROB /1 HE AD (36). NSC AN ( JHAX ), SINTEN < JRAX >. PERCMT ( JMAX .'.
     t,       I AREA (12)- IFILE(IO). XDA7EC4). IR(4). I SAMPLE (32), ISF!LE>20>.
     t.       PPARMC2, 10).9TIME( JMAX)

     COMMON /CDESC/ IDESCtll>. ICH, ICH1.LCH3.LCH4, LABELO. 0 15)
     COMMON/CNflFN/ N, M,L, L1.L2. FN, FM.FL, FL1.FL2

     INTEGER
     1       INST(3).SAMPLE(32).DATE<4), RUNTIME. ANALISTC4).
     1       FORMULA(IO).ICOND1TIONS(32>'SUBMITTED(4>. ACCOUNT(4>.
     1       NCALIS(11>.NDATAF<11>.
     1       DFSU. DFSW1.DFILE. SFILE.
     1       HIMASS,SCNFCN. THRESHOLD.
     1       1AMPINT. BASE, HIREF.UPSCAW

     COMMON /CHAIN/
     1       NPROG.DFSW.DFSW1, ITEMPC19).
     1       DFILEC12.6>.SFILE(11. 4),
     1       INSTD(3». IREFTABLEIU >-
     1       IACD1. IADD2, ISUBl. ISUB2.ISUB3. ISUB4,
     1       JADD1.LIBRNAME. LIBRNUMB.IBUF.
     1       ISCN(43>.lACO(lOO). 1DAT<49)

     EQUIVALENCE
     d       (XDF16.DFILE(1.6)>.
     1       (ITEMP1,ITEMP).


                                         146
-------
                          APPENDIX L  Continued)
        (ITEMP14, ITEHP(14»,
        (ITEMP19, ITEMPU9M
FOR SCAN PARAMETERS
EQUIVALENCE
        (NDATAF. ISCN<1)>.
        (LOWMASS. ISCN(12».
        (HIMASS. ISCN(13)>.
        (UPTIME. ISCNU4)),
        (DOWNTIME, ISCNUA)),
        (TOPHOLD,ISCN(IB)).
        (BOTTOMHOLD.ISCN(SO)).
        <8CNFCN. ZSCN(22».
        (1ACCVOL, ISCNC23)).
        (ITCON. ISCN<24».
        (JAOCS. ISCM29M.
        (MPT.ISCN(S6>).
        (JIOND.ISCN(27>>.
        (NSAMP. ISCN(2B».
        (UPSCAN. ISCN<29».
        (XNST.  ISCN(3O».
        (RESOLUTION, ISCNO3».
        (THRESHOLD.  XSCNO9) ).
        (MRATE. ISCN'36)>.
        (SAMPINT. ISCN<37)>.
        (MAREA. ISCN(38».
        (HINWIDTH, ISCNO9) >.
        CHINFW.ISCN(40)
        (IBSLN.1SCNC41)
        (XSAT,XSCN(42)>.
        (XTRLN. ISCNU3)
        (MZERO.X6CN(44)
        
PARAMETERS
FOR ACQUISITION
EQUIVALENCE
1       (DATE. lACO(D),
1       (RUNTIME, IACQ( 9)).
1       (NSCANS. IACQ(6».
1       (MSCANS, IACQC7)).
1       (WEIGHT, IACQ(8».
1       (SAMPLE. XACO(XO)).
1       (XCONDITIONS. IACfl(42> ).
1       (SUBMITTED. I AC 0(74 ».
1       (ANALXST, IACQ(7B)>.
1       (ACCOUNT. XACQ (82».
1       (FORMULA. I AC 0(86 »

FOR ACCUMULTED  INFO.
EQUIVALENCE
1       (MINAREA. XDAT(1».
1       (MERGE.  XDAT(2> >.
1       (IATOL.  IDATO) ).
1       CITOL, XDAT<4) ).
1       (LASTPEAKS. IDAT(9».
1       (XDEF, IDAT(6».
1       (XNOCT,  XDAT(8».
1       (1CUCT,  IDAT(9) ),
                i OR 10 DATA FILE NAME
                'LOW MASS FOR SCAN
                »HI MASS FOR SCAN
                ; UPSCAN TIME (IN SECS)
                ;DOWNSCAN TIME (IN SECS)
                (HOLD TIME AT TOP (SECS)
                I HOLD TIME AT BOTTOM (SECS)
                ;BCAN FUNCTION FOR ACQUISITION SCAN
                iACCELERATING VOLTAGE
                {ACQUISITION CONTROL WORD
                .ADC SAMPLING INT.  (MU-SECS)
                iHARDWARE ADD COUNT
                »INTENSITY/ION
                »SOFTWARE ADD COUNT
                {ACQUISITION DIRECTION  (-1«UP.0-COWN
                iINSTRUMENT NAME <6 CHARS)
                {RESOLUTION OR PEAK WIDTH
                iA/D THRESHOLD
                ;MASTER RATE
                .•HARUARE SAMPLING INTERVAL  (MU-SECS;
                (MINIMUM AREA
                (MINIMUM PEAK WIDTH
                {MINIMUM FRAGMENT WIDTH AS % OF SAMP
                (BASELINE TO SUBTRACT
                {SATURATED VALUE
                {SCAN TRAILER DESCRIPTION
                (DATE OF ACQUISITION
                (TIME ACOU STARTED (AS H*100 * M)
                (NUMBER OF SCANS
                {NUMBER OF 1ST SCAN WITH DATA
                {ACCOUNTING QUESTIONS
                (MINAREA AFTER READ
                {MERGE TO AS X OF RES
                {ALIGN TOL (ADO AND SUBTR)

                (MAX PEAKS TO READ IN
                (MASS DEF AT 100 AMU IN MMU
                (NOISE REJ FOR ENHA
                (TAIL REJ FOR ENHA
                                   147
-------
                               APPENDIX L  (continued)
             ).
             (JSAMPXNT, XOAT(S5».
             (JKATE. IOAK26)).
             (JACCVOL.IDAT<27>>.
             (LOWREF, 1DAT(S8».
             (HXREF. IDAT129)).
             (NUHREF, ZOATOO) >•
             .
             UTOT. IDAT(44».
             (LASTPEAK. IOAT(49> >
                    IACKCROUND INTERVAL FU* ENHA
               I MULT IACK BY A FACTOR OF IN ADD
               IENHA VALUE OF SMOOTH
               lGLOBAL IBKCT
               i ETC
               < ETC
               iCALX SAMP INT
               
     GOTO 9340

"301 I-IDF16 {WILL BE 0  IF TTO COMING UP
                                         148
-------
                              APPENDIX L (continued)
     CALL TPOP(IDF16.»9770, IE. IEE)
     IF(I> GOTO 9300 (MORE DISK STUFF AVAL

9302 IF(IDSW) GOTO 1000      ; DO DISPLAY
     WRITKTTO. 2111)
Sill FORMAT(" GROB:  "Z)
     CALL IGETK INPUT. IFL. 19 IT. 9, N. FN, »9001. «93O1 >

9340 IF (INPUT+IFL. EQ. 0) GOTO 9302   J NULL  INPUT
     IFUNPUT. EO. "ID") CALL SI1SDS
"341 INPUT-lINPUT.AND.l7740OK)f*OK
     ICC-
-------
                               APPENDIX L (continued)
19260        IPAF-. NOT.  IPAF
     IF  I»ESLLO-FN
     SOTO 9300

19310        IF(N. ST. 0) JtLCt-N      .BASELINE SCAfjS
     COTO 9300

°l£B ISCN<1)-O
     IBUF-0
     CALL LOADITCEXEC")

«770 WRITE(TTO.9780) (DFILE. 1-4,10).IE, IEE
     GOTO 9004

J7SO FORMAT("IFILE. "6A2" "A2".  IOCS ERROR"/
     *       " OPERATION-013-. CODE-OI3)
     URITE  '
     IF (NFIL. GE. 1) GOTO  19410
        WRITE  (TTO.19410)
        GOTO 19590

19410        FORMAT ("  NO DATA  FROM CHRO  ">
     URITE(KCHAN)            ;SKIP ALINE ON  PRINTER


                                          150
-------
                               APPENDIX L (continued)
     IF CIPAF.EO 0) GOTO 19420
        PAF"PAF*0. 5  (ROUND-OFF »4  PRINTING
        WRITE(KCHAN,19420) PAF
        IF (PAFLO. GT. 0. 0. AND. (PAF. LT. PAFLO. OR. PAF. CT. PAFHI))
     It             WRITE CKCHAN, 19421)
19420        FORMAT(IX. " PEAK ASSYMETRY FACTOR (%PAF)-". IX, F<10. 0)
     IF (NFIL.LT.3) GOTO 19590

        IF (IASBS EQ 0) GOTO 19950
           ASBS-ASBS»0 005
           WRITE
19520           FORMATUX. " ACIDITY OR BASICITY.".IX. FlO.2)

        IF (tRESL. EQ 0) GOTO 19590
           RES-RES+0. 009
           URITE(KCHAN.19530) RES
           IF (RES.LT RESLUO) URIT£(KCHAN,19525>
19590        IF (KCMAN.EQ. UPT) CALL CLOSElLPT)
     TYPE " PASSED  19590"
     GOTO 9300

19430        FORMATUX. - ACIDITY OR BASICITY OUTSIDE ACCEPTABLE RANGE" )
19421        FORMAT(IX. - XPAF OUTSIDE ACCEPTABLE RANGE")
19530        FORHATllX. " RESOLUTION-". IX. F10. 2)
19525        FORMAT(IX. -RESOLUTION OUTSIDE ACCEPTABLE RANGE")

C    READ CHR0.99 HEADER INTO CORE.  INFORMATION INCLUDES THE FILE
C    NAME. FIRSTSCAN. LAST SCAN,DATE,TIME. SAMPLE IDENTIFICATION. AND
C    MAXIMUM INTENSITY.


3500 IFUFL. 60.  «'  ") GOTO 3550
     TYPE " NFIL3--.NFIL
     IF (NFIL. AND.  IK) GOTO 9300      I ALREADY GOT CHRO. 99
     NF1L-NFIL.OR.IK
     TYPE " NFIL*"".NFIL
     PAF-0 0
     RES-0 0                  ; INITIALIZE VARIABLES
     ASBS-0 0
     NCHftO-1
     CALL OPENR < " 1. CHRO. 99".  KCHANO. ttE, *8800)  '. OPEN TO READ CHRO. 99
     ALREADY GOT CHROA 99
     •ES-0. 0                  iINITIALIZE VARIABLES
     ASBS-0.0
     CALL OPENR("1. CHROA 99". KCHANQ. ICE. M80O)  > OPEN TO READ CHROA 99
     NFIL-NFIL. OR 2K
     TYPE " NFIL6-".NFIL
     NCHRO-2
840  FORMAT(16X.6AS,6X.15.3X. 19.12X.4A3. 1X.4A2)
     READ(KCHANO.840)  (IFILE(I).t-1.*).IFSC. ILSC. .DATE.IR
     READ(KCHANO. 19140) 16AMPLE
X    WRITE(KCHAN,19140) ISAMPLE
19140        FORMAT(8X.32A2)
-------
                               APPENDIX L  (continued)
10900        FORMAT (SX. 4(017. 2X»
     READCKCHANO- 19140)      (SKIP A RECORD
     READ»0             ;ZERO IF OF UNEQUAL LENGTH
     PERCNT-0
     STIME
     READ(KCHANO.19190.ERR-8810,END-l9160>f1i. 112. M3, Ft. F2
     «2-(M2»60)*«3           (CONVERT RETENTION TIME TO SECONDS
     IC-IC*1         jINCREMENT COUNTER FOR PROCESS LOOP
     1FUC «T. JHAX) GOTO 8809  * CHECK MAX ENTRIES  IN CHRO. 99
X    URITE(KCHAN. 19199) Hl.nS. F1.F2
X191S9       FORMAT (IX. 14. 4X. FlO. 0, FT. 2)
     NSCAN(IC)-M1
     STIME(IC)-n2
     SZNTENdO-Fl           .SINTEN(IC).PERCNT(IC)
     GOTO 19190
19160        FORMAT (Fl 1. O.F7. 2. 2A1Z)
     CALL CLOSE(KCHANO)
X    TVPE "  1C-".1C         iOUTPUT TO fCREEN
     IF ((JMAX-IC).LT.0) GOTO  8606   ; CHECK LENGTH OF CHRO FILES
C    REWRITE OF STUFF FROM CHRO TO DO BACKGROUND «t
C    NOISE CALC'S

     SM2-SINTEN(1)
     SINTEN( 1) — >
     SM1.-SM2                 tFAKE FIRST CALL TO I BSD I
     NOI5ECT-0               i NOISE COUNT
     TOTNOISE-O. 0            tNOISE TOTAL

C    LOOP OVER SCANS FOR BASE LINE DETECT AND NOISE COUP
     DO 1790 1-2. 1C  ;FIND BASE LINE SCANS
        SMI-SINTENd)
        SMO-SMI
        D-ABS(SM2-SM1-8MI*SMO)

                                         152
-------
                               APPENDIX  L  Continued)
        IF ID GE 8. 0«SORT(SnO-SfiINL>/(I-Jt1lNL>
              SR»
I2-JMINR+1
DO 1730 J-I2-J2
   SR-AMINKSR, (SINTENf J)-S«0)/< J-li )
IFCSL. 6T SR) GOTO 1790               i NOT BASE LINE
   GOTO 1780                         iBASE LINE DETECT£D'
LEFT IS -
IFCSMINR LT.SMO) GOTO 1790
   GOTO 1780

LEFT IS HIGHER
IF/(jniNL-l>
   SR»(sno-sniNR >/ GOTO 179O              ; NOT
                                         153
-------
                               APPENDIX L (continued)
1780       SINTEN(I)— SINTEN(I)      i FLAG BASE LINE
1790    CONTINUE
     SINTEN(IC)—ABS
X    DO 1899 !•!. 1C
XI 899           WRITE (LPT, 99171) NSCANJ I ) . STIME< I ) , SINTENC I )
X99171       FORMAT ( 10X, 17, 9X, F7. 2< 5X, F10. I )
X    WRITE (LPT)
X    WRITE (LPT)             i INPUT WHITE SPACE

     3ACK-TOTNOISE/MAXOU.NOISECT)   ; NOISE LEVEL
     TYPE " BACK" ".BACK
    •
C    NOW SUBR BACKROUND
     1 1-1            i 1ST TIME
     DO 1690 1-1. 1C
        IF(SINTENCI). GT. 0. 0)  GOTO 1890
           8K«ABS(SINTEN(I) )
           IFdl. EQ. I) GOTO 1850
              DEL-      ; SLOPE FROM LAST
              II-X-1
              DO 1830 I2-I1.II
                 D-B+DEL
1630       •      1INTEN(I2)-SINTEN(12)-B
1390       B-SK
           SINTENC I )-0. 0
           11-1*1
:B90    CONTINUE
     SINTEN(IC>*0. 0

     CALL CLOSE (LPT. IE)
C    COMP MAX LOOP
C    DETERMINE MAXIHUN INTENSITY AND MINIMUM INTENSITY ON BOTH
C    SIDES OF MAXIMA

19171        IPOINT-O
     LPOINT-0                sINITIALIZE VARIABLES
     NMAX-0
     FM-O. 0
     DO 19180 I»l. 1C
     IF(SINTENd). LE. FM> GOTO 19180
     FM-SINTEN(I)
     NMAX-I
19180        CONTINUE
     IF(NMAX.EQ. 0) WRITECTTO. 19186)
             FORMAT( " NO PEAK FOUND *)
     IF(IA3S(NSCAN(IC/2)-NSCAN(NMAX)). LE. 2) GOTO 19181
        WRITE (TTO. 19181)
        GOTO 9004
                                         154
-------