PB85-125661
Comparative Evaluation of GC/MS
(Gas Chromatographv/Mass Spectrometry)
Data Analysis Processing
Research Triangle Inst.
Research Triangle Park,
NC
Prepared for
Environmental Sciences Research Lab.
Research Triangle Park, NC
Nov 64
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PB85-125664
EPA-600/3-84-105
November 1984
A COMPARATIVE EVALl'ATTON OK CC/MS DATA ANALYSIS PROCESSING
by
E. D. PellJzzari, T. Hartwell and J. Crowder
Research Triangle Institute
P. 0. Box 12194
Research Triangle Park, NC 27709
Contract No. 68-02-3235
Project Ot't'lcer
L. Stockburger
Atmospheric Chemistry and Physics Division
F.nvironmental Sciences Research Laboratory
Research Triangle Park, NC 27711
ENVIRONMENTAL SCIENCES RESF.^CH LABORATORY
OFFICt: 01- RESEARCH AND DEVELOPMENT
U.S. KNVIRONMENTAL PROTECTION AGENCY
RESEARCH TRIANGLE PARK, NC 27711
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TECHNICAL REPORT DATA
(Please rtcd /nitruciiom on the reiene before completing;
1. REPORT NO. 2.
EPA-600/3-84-105
J. RECIPIENT S ACCESSION NO.
4. TITLE ANDSl'STlTLE
A OCMFARATIVE EVALUATION OF GC/MS DATA
ANALYSIS PROCESSING
5. REPORT DATE
November 1984
6. PERfGWViNG ORGANIZATION COOE
7. AUTHORISI
E.D. Pellizzari, T. Hartwell, and J. Crcvder
9. PERFORMING ORGANIZATION REPOR T KO
»
9. PERFORMING ORGANIZATION NAME AND ADDRESS
Research Triangle Institute, P.O. Box 12194
Research Triangle Park, North Carolina 27709
10 PROGRAM element nq
CDTA10/02-2350 (FY-8«)
11. CONTRACT/GRANT NO
G8-02-3235
12. SPONSORING AGCNCY NAME AND ADDRESS
Bwironmental Sciences Research La£oratory-KTP,NC
Office of Research and Development
U.S. Btvironmer.tal Protection Agency
DoeoamVt arw-.T a OarV Paml inA 07711
13. TYPE OF REPORT AND PERIOD COVERED
Final
14. SPOKromNGKClNl'T CODE
EPA/600/09
is. supplement arv notes
s
/
t *
16. ABSTRACT
'7 Mass spectra obtained by fused silica capillary gas chrcmatogiraphy/
mass spectrometry/data system (GC/MS/DS) analysis of mixtures of organic
chemicals adsoroed cn Tenax GC® cartridges was subjected to manual and
automated interpretative techniques. Synthetic mixtures (85 chemicals
representing 15 chtnical classes) were prepared to simulate the following
design effects: (1) the occurrence of similar or dissimilar overlapping
mass spectra frcm twc more constituents present in unresolved gas
chromatographic peaks; (2) the occurrence of similar and dissimilar
proportions (concentrations) of unresolved components in gas chromatographic
peaks; and (3) the presence of different chemical classes in a mixture.
Env.ironnental samples frcm seven different geographical areas in the
Continental U.S. were collected and analyzed. Using cynthetic mixtures
the interpretative methods evaluated for accuracy were: (1) manual (skilled
interpre*-or)? (2) Inoos data software; (3) Mass Spectra Ftxirier Transformed/
Search software; and (4) an FTI Mass Spectral Search System. A Rindfleisch
decoiivolution program was also applied to raw data prior to using the
automated procedures. Only manual, Incos, and the FTI system were
evaluated with environmental samples. The deconvolution program va?
17. HE Y WORDS AND OOCUMENT ANALYSIS
a. DESCRIPTORS
t>.IDCNTlFlERS/OPEN ENLED TERMS
c. COSATi Field/Croup
1S. DISTRIBUTION STATEMENT
RELEASE TO PUBLIC
SECL"YM>^/fM"wo
21 NO Of- PAGES
167
20 SECURITY CLASS (Thti page)
UNCLASSIFIED
22. PRICE
EPA Form 2220-1 (R*v. 4-77) prcviou* coition h obiolcti
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I
NOTICE
The information in this document has been funded wholly or in part by
the United States Divirormental Protection Agency under Contract No.
68-02-3235 to Research Triangle Institute. It has been subject to
the Agency's peer and administrative review, and it has been approved
for publication as an EPA document. Mention of trade names or
caiinercial products does not constitute endorsement or recarmendation
for use.
ii
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ABSTRACT
Mass spectra obtained by fused silica capillary gas chromatography/mass
snectrometry/data system/ (GC/MS/DS) analysis of mixtures of organic chemicals
©
adsorbed on Tenax GC cartridges was subjected to manual and automated interpre-
tative techniques. Synthetic mixtures (85 chemicals representing 15 chemical
classes) were prepared to simulate the following design effects: (1) the
occurrence of similar or dissimilar overlapping mass spectra from two or more
constituents present in unresolved gas chromatographic peaks; (2) the occurrence
of similar and dissimilar proportions (concentrations) of unresolved components
in gas chromatographic peaks, and (3) the presence of different chemical
classes in a mixture. Environmental samples from seven different geographical
areas ,\n the Continental U.S. were collected and analyzed.
Using .synthetic mixtures the interpretative methods evaluated for accuracy
were: (1) manual (skilled interpretor); (2) Incos data software; (3) Mass
Spectra Fourier Transformed Search software, and (4) an RTI Mass Spectral
Search System. A Rindfleisch decon.volution program was also applied to raw
data prior to using Che automated procedures. Only manual, Incos, and the RTI
system were evaluated with environmental samples. The deconvolution program
was also part of this evaluation.
in
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CONTENTS
Abstract iii
Figures vi
Tables vii
Acknowledgments x
1. Introduction 1
2. Conclusions 3
3. Recommendations 6
4. Evaluation of Algorithm:; Using Synthetic Air-Vapor Mixtures . . 7
5. Envirorjnentdl Samples 60
References 77
Appendices
A. Summary of Results for Each Mixture Subjected to Manual and
Automated Algorithm Identification 78
B. Summary of Results for Each Environmental Sample Subjected to
Manual and Automated Algorithm Identification 128
Preceding page blank
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FIGURES
Number Page
1 RTI Mass Spectral Identification System (MSSS) 31
2 Reconstructed ion chromatogram of mixture with unresolved doublets
and similar mass spectra 33
3 Reconstructed ion chromatogram of mixture with unresolved doublets
and dissimilar mass spectra 34
4 Reconstructed ion chromatogram of mixture with unresolved triplets. . 35
5 Reconstructed ion chromatogram of mixture with unresolved quartets. . 36
6 Reconstructed ion chromatogram of mixture with unresolved quintets. . 37
7 Reconstructed ion chromatogram of mixture with unresolved sextets . . 38
8 Reconstructed ion chromatogram of highly volatile compounds 39
9 Reconstructed ion chromatogram of mixture containing all chemicals
listed in Table 1 40
10 Reconstructed ion chromatogram for ambient air sample from Site No. 1
location No. 1 69
11 Reconstructed ion chiomatogram for ambient air sample from Site No. 1,
location No. 2 70
12 Reconstructed ion chromatogram for ambient air sample from Site No. 2,
location No. 1 71
v
vi
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TABLES
Number Page
1 Chemicals Used in Evaluations V
2 Compounds Loaded Into Tenax Cartridge 20 - Entire Set of Chemicals . 13
3 HRGC/FID Operating Conditions for Qualitative Analysis of the Test
Compounds 16
A Key to Levels of Compounds Loaded Into Tenax Cartridges for
Qualitative Analysis 17
5 Mixtures with Unresolved Doublets Loaded Onto Tenax Cartridges 1,
2, and 3 - Similar Mass Spectra 18
6 Mixtures with Unresolved Doublets Loaded Onto Tenax Cartridges 4,
5, and 6 - Dissimilar Mass Spectra 19
7 Mixtures with Unresolved Triplets Loaded Into Tenax Cartridges 7,
8, and 9 ?' 21
8 Mixtures with Unresolved Quartets Loaded Into Cartridges 10, 11,
and 12 23
9 Mixtures vith Unresolved Quintets Loaded Into Tenax Cartridges 13,
14 and 15 25
10 Mixtures with Unresolved Sextets Loaded Into Tenax Cartridges 16,
17 and 18 27
11 Highly Volai._'ie Mixture Loaded Into Tenax Cartridge 19 29
12 Definition of Computer Ranking Identifications for Tables in
Appendix A 41
13 Overall Percent Correct Identification by Method of Identification . 42
14 Summary o'. Design Effect on Percent Accuracy of Identification ... 44
15 Percent Correct/Incorrect Identification by Chemical Grcup Type
and Method ol" Identification 45
16 Percent Correct Identification by Chemical, Level and Method of
Identification 47
vii
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TABLES CONT'D.
Number Page
17 Comparison of Percentage Correct and Incorrect Identifications
Between Manual and Computer Identification Methods 58
18 Comparison of Percentage Correct and Incorrect Identifications
Between Computer Identification Algorithms • 59
19 Environmental Sites Selected for Collection of Vapor-Phase Organics. 62
20 Parameters for Air Sampling 63
21 Specific Parameters of the Environmental Sites Sampled 64
22 Matrix of Matches by Automated Method - Sample A 67
23 Percent Agreement Overall and by Chemical Class 72
24 Percent in Agreement Ranl^d By Automated Procedure 74
25 Percent Agreement by Sample (Site and Location) 75
26 Percent Agreement by Site and Location for Different, Volumes .... 76
A1 Chemicals Identified in Mixture No. 1 79
A2 Chemicals Identified in Mixture No. 2 80
A3 Chemicals Identified in Mixture No. 3 81
A4 Chemicals Identified in Mixture No. 4 82
A5 Chemicals Identified in Mixture No. 5 84
A6 Chemicals Identified in Mixture No. 6 86
A7 Chemicals Identified in Mixture No. 7 88
A8 Chemicals Identified in Mixture No. 8 91
A9 Chemicals Identified in Mixture No. 9 94
A10 Chemicals Identified in Mixture No. 10 97
All Chemicals Identified in Mixture No. 11 100
A12 Chemicals identified in Mixture No. 12 103
A13 Chemicals Identified in Mixture No. 13 106
A14 Chemicals Identified in Mixture No. 14 109
A15 Chemicals Identified in Mixture No. 15 112
A16 Chemicals Identified in Mixture No. 16 115
A17 Chemicals Identified in Mixture No. 17 119
A18 Chemicals Identifird in Mixture No. 18 123
viii
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TABLES CONT'D.
Number Page
A19 Chemicals Identified in Mixture No. 19 ; ." . . . 127
B1 Chemicals Identified in Ambient Air Sample from Site No. ]
(Location-1, Vol-L) 129
B2 Chemicals Identified in Ambie! t Air Sample from Site No. 1
(Location-2, Vol-H) 131
B3 Chemicals Identified in Ambient Air Samples from Site No. 1
(Location-1, Vol-H) 134
B4 Chemicals Identified in Ambient Air Sample from Site No. 2
(Location-1, Vol-H) 137
B5 Chemicals Identified in Ambient Air Sample from Site No. 2
(Location-1, Vol-L) 139
B6 Chemicals Identified in Ambient Air Sample from Site No. 2
(Location-2, Vol-H) 141
B7 Chemicals Identified in Ambient Air Sample from Site No. 4
(Location-1, Vol-H) 143
B8 Chemicals Identified in Amient Air Sample from Site Ho. 4
(Location-1, Vol-L) 146
B9 Chemicals Identified in Ambient Air Sample from Site Mo. 5
(Location-*, Vol-L) 148
BIO Chemicals Identified in Ambient Air Sample from Site No. 6
(Location-1, Vol-H) 149
Bll Chemicals Identified in Ambient Air Samples from Site No. 6
(Location-2, Vol-H) 152
B12 Chemicals Identified in Ambient Air Sample from Site No. 7
(Location-2, Vol-H) 154
ix
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ACKNOWLEDGMENTS
The authors sincerely extend their gratitude to Mr. S. Cooper, R. Porch,
Ms. K. Brady and Dr. J. Bursey of RTI for their assistance in sample collection
and analysis. The helpful guidance by Dr. L. Stockburger of EPA is also
appreciated.
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SECTION 1
INTRODUCTION
The problem of monitoring the environment for the presence of potentially
hazardous agents and assessing thoir capabilities to cause health and ecological
effects is enormous. In the United States alone 30,000 to 50,000 chemical
substances are produced ei-ch year. There are now well over U million chemical
substances registered with the American Chemical Society Abstract Service a.id
approximately 1,000 new chemicals are developed by industry and placed in
commercial usage annually (1). In terms of volume, the production of organic
chemicals in the non-Communist world increased from 7 million tons in 1962 to
63 million tons in 1970 and is predicted to increase to 250 million tor.s by
1985 (2). Further aggravation of l.s situation is apparent with increasing
industrialization in other countries and with increasing world population.
Many of the more dangerous chemical agents have been brought to our
attention through occupational exposure incidence and through exposures in the
heme. For the most part occupational and domestic exposures to hazardous
agents have been recognised and dealt with on an individual agent basis. This
also has been the case with several incidences of environmental contamination,
e.g. the pollution of the fames River and surrounding areas by Ihe pesticide
Kepone. Clearly, however, the global problem of environmental pollution
cannot be approached effectively on a cheinical-by-chemica1 incident-by-incident
basis. This is particularly aggravated by the multiplicity of chemicals
present at hazardous waste sites.
The fact is that most exposures to hazardous agents in the environment are
multi-faceted exposures. Pervasive environmental exposure to multiple agents
may pose as yet unrecognized health and ecological risks. If we consider
potential long-term health hazards such as cancer with a latency of about 20-
30 years, the result of our environmental pollution may not be fully apparent
(3).
1
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The high cost and lengthy period for analytical development have precluded
the availability of methods which are considered monopollutant methods of
analysis. Techniques have been developed which provide u polypollutant analysis
of the vapor-phase organics in the atmosphere. However, one of the problems
associated with the iatter approach is the production of large quantities of
data which require computerized techniques to assist in the identification of
chemicals in the air samples. The polypollutant method employs gas chromato-
graphy/mass spectrometry/computer analysis which may provide both qualitative
and quantitative infonnaticn.
More efficient interpretation of GC/MS/DS data is achieved through the use
of computer algorithms spectral searching systems. However computerized
systems have not been compared to the manual methods of interpretation aud
thus, their accuracy is not well documented. Thus, a comparative evaluation of
GC/MS data processing techniques was sorely needed.
This research program has addressed the evaluation of three different
computer algorithms for spectral identification of chemicals. In addition, an
evaluation has bee: conducted on the ability of the Rindfleisch algorithm (4)
to present raw data in a cleaned-up fashion for presentation to the spectral
se?rch systems to improve the accuracy of identification. To examine these
search algorithms with and without the deconvolution system, the investigation
followed a two-pronged approacfi. First, a series of synthetic mixtures of
known composition were prepared which presented the following challenges to the
identification routines: (1) overlapping structural characteristics, i.e.
similar mass spectra; (.2) analyte concentratior. effects, and (3) compound class
effects. A series of chemicals were selected based upon their hazardous
nature and of interest to the U.S. Environmental Protection Agency because of
their occurrence in environmental ambient air. The second approach was to
collect a set of environmental ambient air samples representing diverse atmos-
pheric pollution which could be sampled to challenge the search algorithms.
The comparative yardstick was the results from manual interpretation in this
:ase.
Intraconipar3t.ive evaluations between the three computer algorithms with
ind without the deconvolution system ;,«nd manual interpretation are presented in
illis report.
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SECTION 2
CONCLUSIONS
SYNTHETIC MIXTURES
Mass spectra obtained by fused silica capillary GC/MS/DS analysis of
©
mixtures of organic chemicals on Ten^x CC cartridges was subjected to manual
and automated interpretative techniques. A total of 85 chemicals representing
15 chemical classes were prepared as various mixtures to simulate the following
design effects: (1) the occurrence of similar or dissimilar overlapping mass
spectra from two or more constituents present in unresolved gas chromatographic
peaks, (2) the occurrence of similar and dissimilar proportions (concentrations)
of unresolved components in gas chromatographic peaks, and (3) the use of and
presence of different chemical classes in a mixture. Interpretative methods
evaluated for accuracy were: (1) manual, (2) lncos data software (Finnig3n
Corp., San Jose, CA), (3) Mass Spectra Fourier transformed Search (MSFS)
analysis, and (A) an RTI Mass Spectral Search System (RTI/MSSS). Furthermore,
the Rindfleisch deconvolution (+D) program was also applied to raw data (-D)
prior to using the automated procedures.
An evaluation of the effect of similar vs 'iissimilar mass spectra occurring
in an unrtrolved chromatographic peak revealed that a higher accuracy of
identification occurred when the mass spectra was dissimilar. Deccnvolution
applied to raw data did not appear to improve the accuracy of identification
for the automated procedures, whether the spectra were similar or not.
As the level of chemical was increased (50 ng to 5,000 r.g/cartridge), the
accuracy of identification also increased until the mass spectra became satura-
ted, then the accuracy decreased. The sat iration effects (>1,000 ng/cartridge)
were observed to decrease accuracy of identification for n-dodecane, n-propyl
acetate, di-n-butyl ether, 2- niethylbenzofuran, pyridine, m-ethyltoluene,
1,3,5-trimethylbenzene , naphthalene, 2-methylthiophene and acetic acid.
3
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A comparison was made of the ability of each interpretative procedure to
accurately identify the chemicals in each mixture. The overall best percent
correct identification was achieved with nondeconvoluted (-D) data using the
Incos software (75.2%). The remaining procedures ranked as follows: manual
(70.7%) > RTI/MSSS (with D, 60.9%) > Incos (with D, 58.2%) > RTI/MSSS (without
D, 59.0%) > MSFS (without D, 49.5?!) > NSFS (with D, 48.4%). In general, the
deconvolution algorithm uoea d:.a not appear to always aid in correctly identify-
ing chemicals in these synthetic mixtures.
By chemical class, the Incos software performed better on 11 of the 15
classes than other routines, in fact, only manual performed best on the remain-
ing four. Thus, in no cases were the RTI/MSSS or MSFS better for any chemical
class than Incos or manual approaches. The following accuracy trends were
evident for Incos for the 11 classes: halogenated alkanes (-D, 96.1%) >
aromatic aldehydes (-D, 86.7%) > esters (+D, 83.5%) > halogenated aromatics (-
D, 83.3%) > ethers (-D, 82.2%) > alkanes (-D, 75.9%) > alcohols (+», 82.2%) >
nitriles (-D, 52.9%) > nitrogen compounds (-D, 47.8%) > acids (-D, 46.7%) >
aldehydes (+D, 32.4%). For manual they were: sulfur compounds (95.C%) >
aromatics (86.5%) > ketones (81.0%) > phenols (74.4%). The worst results were
obtained on alkanes using MSFS (+D, 5.7%).
The automated interpretative methods were compared to manual as to the
percentage of the identities that both correctly identified the chemicals in a
mixture. The highest percent agreement (-D, 63.6%) was between Incos and
manual, while the lowest was manual vs MSFS (+D, 43.0%). When comparing only
automated procedures the best agreement (55.3%) was between Incos (-D) and
RTI/MSSS (+D).
ENVIRONMENTAL AIR SAMPLES
Because environmental air samples represented truly unknown mixtures, the
correct answers were unknown and thus, all comparative statistics on the
answers (identities) were n.ade relative to manual interpretation. The following
observations were apparent:
(1) a higher percent agreement occurred between manual and RTI/MSSS or
Incos methods with the higher volume (thus, higher chemical levels)
sampled than with low volume samples;
4
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(2) the application of decoavolution to the raw mass spectra caused the
percent agreement to decrease for many samples;
(3) the highest overall agreement (53.9%) across all samples was between
manual and Incos (+D);
(4) Incos more often agreed wi«.h the answers obtained manually than with
the RTI/MSSS when comparing by chemical classes;
(5) aldehydes and halogenated aromatics were always ranked in the top six
best agreements regardless of automated method used,
and (6) sulfur compounds always ranked amongst the worst three in percent
agreements regardless of the automated method.
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SECTION 3
RECOMMENDATIONS
For the chemical classes studied this program established that accuracy
can best be achieved by applying either the Incos or manual interpretative
procedures. The accuracy is still unacccptably low. Several recommendations
are offered:
(1) evaluate additional algorithms, e.g. the STIRRS (Cornell U.);
(2) include the use of relative retention data for chemicals analyzed
under the same GC/MS conditions js environmental samples and evaluate
«
the change in accuracy, i^ any, by their inclusion;
(3) expand the list of chemical classes to include polynuclear aromatics,
pesticides, etc.:
(4) attempt to optimize the Reindfleisch deconvolution algorithm;
and (5) after accomplishing items 1-4, above, consider the need for further
research on development of automated algorithms, or optimizing those
appearing to be most promising.
6
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SECTION 4
EVALUATION OF ALGORITHMS USING SYNTHETIC AIR-VAPOR MIXTURES
INTRODUCTION
The primary objective of these laboratory experiments were to synthesize
chemical mixtures of known composition which would adequately test the accuracy
of mass spectral software identification systems that have been developed by
commercial sources and at universities. A specific aim of this research
program was to determine the effects, if any, of overlapping spectra, concen-
tration and compound classes on the accuracy of the identification by software
algorithms for various components in a mixture. By testing algorithms with
known authentic chemical compositions, the accuracy of identification routines
could be assessed. Thus, the first step in their evaluation was to use synthetic
mixtures and subsequently, with ambient air samples (Section 5).
Three mass spectral identification search routines were tested with raw
mass spectral data and with the same mass spectral data which had been proces-
sed through a deconvolution program. The deconvo]ution program was that of
Rindfleisch (4) which was designed to resolve overlapping class spectra that are
present as coelutirig compounds in a gas chromatographic peak. The three mass
spectral identification search routines that were tested were (a) the INCOS
data software supplied on a Data General computer (in this case interfaced to
a Finnigan 3300 gas chromatograph/mass spectrometer); (b) a Fourier transform
analysis software (MSFS) routine developed by T. Isenhour (5) coupled with a
standard EPA mass spectral library, and (c) the Mass Spectral Search Identi-
fication Software (RTI/HSSS) routine developed at RTI.
Raw mass spectral data was also interpreted by a ski]led investigator who
had no knowledge of the composition of the synthetic mixtures.
7
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EXPERIMENTAL PROCEDURES
Chemicals Selected for Evaluation of Algorithms
The chemicals selected for this evaluation are shown in "able 1. A
series of compounds representing alkanes, alcohols, aldehydes, este.-s, ethers,
ketones, nitriles, nitrogen compounds, aromatics, halogenated alkanes, halogena-
ted aromatics, aromatic aldehydes, sulfur compounds, acids and phenols vas
selected because many of these chemicals have been identified in ambient air
samples which have been collected throughout the Continental U.S. Also their
selection was based on their hazardous nature and are of interest to the EPA.
These chemicals in many cases are only partially resolved as gas chromatographic
peaks, i.e. they occur as overlapping components in the chromatographic peak.
Table 2 indicates which chemicals were partially resolved with gas chromatography.
(These chemicals were analyzed by gas chromatography with flame ionization
detection to establish their retention times.)
This set of chemicals, provided the potential to achieve the three primary
aims, i.e., overlapping spectral, concentration, and compound class effects on
the accuracy of mass spectral search identification routines.
Chromatographic Conditions
To construct the desired mixtures, preliminary work involved determining
the retention times of components. High resolution gas chromatography with
flame ionization detection was employed and the parameters used are shown in
Table 3. Upon analysis of the compounds they were arranged in order and
grouped •- ith respect to retention time and resolution from neighboring peaks,
respectively. These results were shown in Table 2.
Using these data, mixtures of appropriate compounds were loaded onto Tenax
cartridges to provide samples for gas chromatographyc/mass spectrometric
(GC/MS) analysis (6). The mixtures were prepared to evaluate the effects
described earlier. A total of nineteen Tenax cartridges were loaded with the
appropriate compounds to provide these effects. The levels employed (L, M, H,
HS, Table 4) and their compositions are given in Tables 5-11. Table 4 provides
a general key for the levels of chemicals loaded onto the Tenax cartridges.
Analysis of Synthetic Mixtures By GC/MS
The nineteen Tenax GC cartridges presented in the previous tables were
analyzed by capillary GC/MS with an INCOS data acquisition system. The mass
8
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Table 1. CHEMICALS USED IN EVALUATIONS
Chemical Class:
Alkanes
1
Alcohols
2
Aldehydes
3
Esters
A
Ethers
5
n-Hexane
n-Heptane
n-Octanc.'
n-Decane
n-Undecane
n-Dodecane
n-Tridecane
Methanol Acrolein Ethyl acetate Diethyl ether
Ethanol Propionaldehyde Methyl methacrylate 2-Methyl furan
t-Butanol Heptaldehyde
n-Undecanal
Ethyl acrylate
n-Propyl acetate
n-Butyl 3cetate
Butyl acrylate
n-Butyl methacrylate
Di-n-butvl ether
Methylbenzofuran
(continued)
-------
Methyl vinyl ketone
2-Petanone
3-Pentanone
Cyclohexanone
Acetophenone
Propiophenone
Acetone
Table 1 (cont'd.)
Nitriles
Nitrogen
Compounds
Aromatics
8
Pyridine
Benzene
Acetonitrile
Acrylonitrile Nitrobenzene Toluene
a-Methylbutyronitrile Piperidine o-Xylcne
Benzonitrile Pyrrolidine
Quinoline
m-Xylene
m-Ethyltoluene
£-Ethyltoluene
1,2,3-Triinethylbenzene
1,3,5-Trimethylbenzene
Naphthalene
Kthylbenzene
Styrene
(continued)
-------
Table 1 (cont'd.)
Chemical Class:
Halogenated
A1kenes
10
Halogenated
Aromatics
11
Aromatic
Aldehydes
12
Vinyl chloride
Methyl bromide
Vinylidone chloride
Methylene chloride
1.1-Dichloroet hane
1,1,1-Trichloroethane
1.2-Dichloroethane
1,2-Dichloropropane
Trichloroethylene
Tetrachloroet hylene
Chloroform
1,1,2,2-Tetrachloroethane
Hexachloro-1,3-butadiene
Chlorobenzene
m-Dichlorobenzene
g-Dichlorobenzene
Trichlorobenzene
Perfluorobenzene
Perfluorotoluene
o-Chloronitrobenzene
Benzaldehyde
Tolualdehyde
Dichlorobenzaldehyde
(continued)
-------
Table 1 (cont'd.)
Sulfur
Compounds
Acids
Phenols
Chemical Class:
13
14
15
Thiophene
Methylthiophene
Benzothiophene
Benzothiazole
Acetic
n-Butyric
m-Cresol
o-Cresol
£-Cresol
Phenol
-------
Table 2. COMPOUNDS LOADED INTO TENAX CARTRIDGE 20 -
ENTIRE SET Or CHEMICALS
Approximate Level oi Compound
Retention Time Loaded
(min) Compound Cartridge 020
A.07
methanol
M
4.08
methyl bromide
II
4.37
vinyl bromide
H
4.52
acrolein
K
4.56
acetonitrile
V
it
4.59
propionaldehyde
M
4.60
acetone
rf
4.84
diethyl ether
U
4.88
ethanol
~i
4.97
acrylonitrile
M
4.98
vinylidene chloride
M
5.10
methylene chloride
M
5.27
t-butanol
M
5.94
nitromethane
M
5.90
1,1-dichloroethane
H
6.28
methyl vinyl ketone
M
6.62
2-methylfuran
M
6.62
perfluorobenzcne
M
6.69
n-hexane
M
6.80
ethyl acetate
M
6.84
chloroform
M
7.46
perfluorotoluene
M
7.60
1,2-dichloroethane
H
7.79
1,1, l-trichloroethan°
M
8.34
benzene
H
8.53
thiophene
M
9.09 (tent.)
pyrrolidine
M
9.10
a
2-pentanone
M
a
acetic acid
M
~9.30
1,2-dichloropropane
M
9.36
3-pcntanone
M
9.44
ethyl acrylate
M
9.70
trichloroethylene
H
(continued)
13
-------
Table 2 (cont'd.)
Approximate Level of Compound
Retention Time Loaded
(min) Compound Cartridge //20
10.03
methyl methacrylate
M
10.09
n-heptane
M
10.23
n-propyl acetate
M
10.34
a-methylbutyronitrile
M
11.41 (tent.)
piperidine
M
11.46
pyridine
M
12.74
toluene
M
12.90
2-methylthiophene
M
14.86
butyl acetate
M
14.90
n-octane
M
15.08
tetrachloroethylene
M
16.77
chlorobenzene
M
17.77
ethylbenzene
L
18.24
m-xylene
M
18.34
£-xylene
M
18.74
cyclohexanone
M
19.19
di-n-butyl ether
M
19.32
n-butyl acrylate
M
19.32
stvrene
M
19.50
heptaldehyde
M
19.58
o-xylene
M
19.70
1,1,2,2-tetrachloroethane
M
20.62
anisole
M
22.74
benzaldehyde
M
23.61
ra-ethyltoluene
M
23.63
benzoni trile
M
23.77
i>-etlivltoluene
M
24.12
1,3,5-trimethylbenzene
H
24.28
butyl methacrylate
M
24.30
phenol
M
25.95
m-d Lch]orobenzene
M
(couti nued)
14
-------
Table 2 (cont'd.)
Approximate Level of Compound
Retention fi.Tie Loaded
(min) Compound Cartridge 1120
26.32
£-dichlorobenzene
M
26.34
n-decane
M
27.28
1,2,3-tiimethylbenzene
H
28.44
o-cresol
M
28.89
acetophenone
M
29.58
g-cresol
M
29.66
m-cresol
M
29.82
nitrobenzene
M
29.88
£-tolualdehyde
M
31.84
2-methylbenzofuran
M
32.02
n-undecane
M
32.39
n-ethylaniline
M
34.44
propiophenone
M
34.85
ethyl benzoate
M
3^ .81
1, 2,4-trichlorobenzene
M
36. 11
naphthalene
M
36.42
1-benzothiophenone
M
37.46
n-dodecane
M
37.80
2-benzothiazole
M
38.23
hexachloro-1,3-butadiene
M
38.33
o-chloronitrobenzene
M
38.64
quinoline
M
39.19
n-butyrophenone
M
40.98
3,4-dichlorobenzaldehyde
M
41.78
n-undecana1
M
42.48
n-tridecane
M
43.2 (est.)
n-butyric acid
M
aElution expected at this point according to other data. Nc elution
was observed during screening of the compounds.
15
-------
Table 3. JIRGC/FID OPERATING CONDITIONS FOR
QUALITATIVE ANALYSTS OF THE TEST COMPOUNDS
Parameter
Description/Setpoint
Column
Inner diameter
Film thickness
He Carrier Flow
He make-up flow
Temperature program
Injection temperature
Detector temperature
Detector
H2 flow
Air flow
Desorption unit
Block tenperature
Trap temperatures
He flow
Desorption time
Transfer line
temperature
25 m bonded methyl silicone
fused silica capillary
0.32 mm
1.0 li
1.23 mL/min
15.9 mL/min
35°C (0 min) -~ 175°C @
3°C/min
280°C
300°C
Flame ionization
47 mL/min
280 mL/min
260°C
- 196°C to +250°C
12.6 ml./min
8.0 min
220°C
16
-------
Table 4. KEY TO LEVELS OF COMPOUNDS LOADED INTO TENAX
CARTRIDGES FOR QUALITATIVE ANALYSIS
Mass Range
Level Symbol (Ng/Cartridge)
Low
L
50-200
Moderate
M
201-650
High
H
651-1500
Very high
HS
1501-5000
(saturated)
17
-------
Table 5. MIXTURES WITH UNRESOLVED DOUBLETS LOADED ONTO TENAX
CARTRIDGES 1, 2, and 3 - SIMILAR MASS SPECTRA
Level of Compound Loaded
Compound Cart, #1 Cart. //2 Cart. 1(3
Acrolein
M
H
L
Acetonitrile
M
L
H
2-Methylluran
M
H
L
Ethyl acetate
M
L
H
Pyrrolidine
M
H
L
2-Pentanone
M
L
H
3-Pentanone
M
H
L
Ethyl acrylate
M
L
H
n-Prcpyl acetate
M
H
L
O-Methylbutyronitrile
M
L
H
m-Xylene
M
H
L
g-Xylene
M
L
H
Di-n-butyl ether
M
H
L
n-Butyl acrylate
M
L
11
m-Ethyltoluene
M
H
L
g-Ethy1toluene
M
L
H
j>-Cresol
M
H
L
m-Cresol
M
L
H
18
-------
Table 6. MIXTURES WITH UNRESOLVED DOUBLETS LOADED ONTO TENAX
CARTRIDGES 4, 5, AND 6 - DISSIMILAR MASS SPECTRA
Level of Compound Loaded
Compound Cart. //A Cart. //5 Cart. #6
Propionaldehyde
M
H
L
Acetone
M
L
H
Methylene chloride
M
H
L
t-Butanol
M
L
H
2-Methylfuran
M
L
H
Perfluorobenzene
M
H
L
Perfluorotoluene
M
H
L
1,2-Dichloroethane
H
L
H
Benzene
H
L
H
Thiophene
M
H
L
2-Pentanone
M
H
L
Acetic acid
M
L
11
Methyl methacryJate
N
]{
L
n-Heptane
M
L
H
Piperidine
M
H
L
Pyridine
M
L
M
Toluene
M
L
H
2-Methylthiophene
M
H
L
Butyl acetate
M
H
L
n-Octane
M
L
M
Styrene
M
H
L
Heptaldenyde
M
L
H
m-Ethyltoluene
M
11
L
Benzonitrile
M
L
H
1,3,5-Trimethylbenzene
M
H
L
Butyl methacrylate
M
L
If
£-Dichlorobenzene
M
H
L
n-Decane
M
L
H
Nitrobenzene
M
L
H
g-Tolualriehyde
M
]{
L
(continued)
19
-------
Table 6 (cont'd.)
Level of Compound Loaded
Compound
Cart. #4
Cart, y/5
Cart.
2-Methylbenj.ofuran
M
H
L
n-Uadecane
M
L
• H
Naphthalene
M
H
L
1-Benzcthiophene
H
L
H
n-Dodecane
M
H
L
2-Benzothiazole
M
L
H
Hexachloro-1,3-butadiene
M
L
H
o-Chloronitrobenzene
M
H
L
20
-------
Table 7. MIXTURES WITH UNRESOLVED TRIPLETS LOADED INTO
TENAX CARTRIDGES 7, 8, and 9
Level of Compound Loaded
Compound Cart. #7 Cart. 118 Cart. //9
Acetonitrile
M
L
H
Propionaldehyde
M
H
L
Acetone
M
L
L
Vinylidene chloride
M
L
H
Methylene chloride
M
H
L
t-Butanol
M
L
L
2-Methylfuran
. M
L
L
Perfluorobenzene
M
H
L
n-Hexane
M
L
H
Perfluorotoluene
M
H
L
1,2-Dichloroethane
H
L
L
1,1,1-Trichloroethane
M
L
H
Benzene
H
L
H
Thiophene
M
H
L
2-Pen.tanone
M
H
L
Acetic acid
M
L
L
1,2-Dichloropropane
M
L
H
Methyl methacrylate
M
II
L
n-Heptane
M
L
L
n-Propyl acetate
M
L
H
Piperidine
M
11
L
Pyridine
M
L
H
Toluene
M
U
H
2-Methylthiophene
M
H
L
Butyl acetate
M
H
L
n-Octane
M
L
L
Tetrachloroethylene
M
L
H
Styrene
M
H
L
Heptaldehyde
M
L
L
o-Xylene
M
L
11
m-Ethyltoluene
M
H
L
Benzonitrile
M
L
L
p-Ethyltoluene
M
L
II
(continued)
21
-------
Table 7 (cont'd.)
Level of Compound Loaded
Compound
Cart, #7
Cart. //8
Cart. u9
1,3,5-Trimethylbenzene
M
H
L
Butyl methacrylate
M
L
L
Phenol
M
L
H
j>-Dichlorobenzene
M
H
L
n-Decane
M
L
H
m-Cresol
M
L
H
Nitrobenzene
M
L
L
g-Tolualdehyde
M
H
L
2-Methylbenzofuran
M
H
L
n-Undecane
H
L
H
Naphthalene
M
H
L
1-Benzothiophene
M
L
H
n-Dodecane
M
H
L
2-Benzothiazole
M
L
H
heptachloro-1,3-butadiene
M
L
L
o-Chloroni trobenzcne
M
H
L
Quinoline
M
L
H
22
-------
Table 8. MIXTURES WITH UNRESOLVED QUARTETS LOADED INTO
CARTRIDGES 10, 11, AND 12
Level of Compound Loaded
Compound Cart. //10 Cart. #11 Cart. # 12
Acrolein
M
H
L-
Acetonitrile
M
L
L
Propionaldehyde
M
L
HS
Acetone
M
L
L
Acrylonitrile
M
H
L
Vinylidene chloride
M
L
L
Methylene chloride
M
L
HS
t-Batanol
M
L
L
2-Methylfuran
M
L
L
Perfluorobenzene
M
L
HS
n-Hexane
M
L.
L
Ethyl acetate
M
H
L
Perfluorotoluene
M
L
HS
1,2-Dichloroethane
H
L
L
1,1,1-Trichloroethane
M
L
L
Benzene
H
L
L
Thiophene
M
L
HS
Pyrrolidine
M
H
L
2-Pentanone
M
L
HS
Acetic acid
M
L
L
1,2-Dichloropropane
rl
L
L
Methyl inethacryl at2
M
L
HS
n-Heptane
M
L
L
n-Propyl acetate
M
L
L
a-Methylbutyronitrile
M
H
L
Piperidine
M
L
HS
Pyridine
M
L
L
Toluene
M
L
L
2-Methy1thiophene
M
L
HS
Butyi acetate
M
L
HS
n-Octane
M
L
L
Tetrachioroethylene
M
L
L
(continued)
23
-------
Table 8 (cont'd.)
Level of Compound Loaded
Compound
Cart. //10
Cart. //II
Cart. //12
n-Butyl acrylate
M
H
L
Styrene
M
L
HS
Heptaldehyde
M
L
L
o-Xylene
H
L
L
m-Ethyltoluene
M
L
HS
Benzonitrile
M
L
L
£>-Ethyl toluene
M
L
L
1,3,5-Trimethylbeniiene
M
L
HS
Butyl methacrylate
M
L
L
Phenol
M
L
L
j)-Dichlcrobenzene
M
L
HS
n-Decane
M
L
L
£-Cresol
M
H
L
m-Cresol
M
L
L
Nitrobenzene
M
L
L
g-Tolualdehyde
M
L
HS
2-Methylbenzofuran
M
L
HS
n-Undecane
M
L
L
Naphthalene
M
L
HS
l-Ben::othiophene
M
L
L
n-Dodecane
M
L
HS
2-Benzothiazole
M
L
L
Hexachloro-1,3-butadiene
M
L
L
o-Chloronitrobenzene
M
L
HS
Quinoline
M
L
L
24
-------
Table 9. MIXTURES WITH UNRESOLVED QUINTETS LOADED INTO
TENAX CARTRIDGES 13, 14, AND 15
Level of Compound Loaded
Compound Cart, if 13 Cart. //14 Cart. i/15
Acrolein
M
H
L
Acetonitrile
M
L
L
Propionaldehyde
H
L
H
Acetone
M
L
L
Ethanol
M
L
L
Acrylonitrile
M
11
L
Vinylidene chloride
M
L
L
Methylene chloride
M
L
H
t-Butanol
M
L
L
2-Methylfuran
M
L
L
Perfluorobenzene
M
L
H
n-Hexane
h
L
L
Ethyl acetate
M
H
L
Chloroform
M
L
L
Perfluorotoluene
M
L
If
1,2-Dichloroethane
H
L
L
1,1,1-Trichloroethane
M
L
L
Benzene
H
L
L
Thiophene
M
L
H
Pyrrolidine
M
H
L
2-Pent?none
M
L
H
Acetic acid
M
L
L
1,2-Dichloropropane
M
L
L
3-Pentanone
M
L
L
Methyl metbacrylate
M
L
H
n-Heptane
M
L
L
n-Propyl acetate
M
L
L
a-Mcthylbutyronilrile
M
H
L
Piperidine
M
L
H
Pyridine
M
L
L
Toluene
M
L
L
2-Methylthiophene
M
L
H
Butyl acetate
M
L
H
n-Octane
M
L
L
Tctrachloroethylene
M
L
L
(continued)
25
-------
Table 9 (cont'd.)
Level of Compound Loaded
Compound
Cart. #13
Ca rt. //14
Cart. //15
Di-n-butyl ether
M
L
L
n-Butyl acrylate
H
H
L
Styrene
M
L
H
Heptaldehyde
M
L
L
o-Xylene
M
L
L
m-Ethyltoluer.e
M
L
H
Benzonitrile
M
L
L
g-Ethyltoluene
M
L
L
1,3,5-Trimethylbenzene
M
L
H
Butyl methacrylate
M
L
L
Phenol
M
L
L
g-Dichlorobenzene
M
•
L
H
n-Decane
M
L
L
£-Cresol
M
H
L
m-Cresol
M
L
L
Nitrobenzene
M
L
L
£-Tolualdehyde
M
L
H
2-Methylbenzofuran
H
L
H
n-Undecane
M
L
L
Naphthalene
M
L
H
1-Benzothiophcne
M
L
L
n-Dodecane
M
L
H
2-Benzothiazole
M
L
L
Hexachloro-1,3-butadiene
M
L
L
o-Chlorcnitrobenzene
M
L
H
Quinoline
M
L
L
26
-------
Table 10. MIXTURES WITH UNRESOLVED SEXTETS LOADED INTO
TENAX CARTRIDGES 16, 17, AND 18
Level of Compound Loaded
Compound Cart. //l6 Cart. #17 Cart. #18
Acrolein
M
L
L
Acetonitrile
M
L
H
Propionaldehyde
M
H
L
Acetone
M
L
L
Diethyl ether
M
L
L
Ethanol
M
L
L
Acrylonitrile
N
L
L
V.inylidene chloride
M
L
H
Methylene chloride
M
H
L
t-Butanol
M
L
L
2-Methylfuran
M
L
L
Pcrfluorobenzene
M
H
L
n-Hexane
M
L
H
Ethyl acetate
M
L
L
Chloroform
M
L
L
Perfluorotoluene
M
U
41
L
1,2-Dichloroethane
H
L
L
1,3,1-lrichloroethane
M
L
H
Denz'.:.'»
H
L
L
Thirp'i»_ ir-
M
H
L
PyrrcJi Jine
M
L
L
2-Per.vanone
M
H
L
Acetic acid
M
L
L
1,2-Dichloropropane
M
L
H
3-Pentanone
M
L
L
Ethyl acrylate
M
L
L
Methyl methacrylate
M
H
L
n-Heptane
M
L
L
n-Propyl acetate
M
L
H
a-Methylbutyronitrile
M
L
L
Piperidine
M
H
L
Pyridine
M
L
L
Toluene
M
L
L
2-Methylthiophene
M
H
L
Butyl acetate
M
H
L
n-Octane
M
L
L
Tetrachloroethy1ene
M
L
H
27
(continued)
-------
Table 10 (cont'd.)
Level of Compound Loaded
Compound
Cart. #16
Cart, ill!
Cart, il 18
Di-n-butyi ether
M
L
L
n-Butyl acrylate
M
L
L
Styrene
M
H
L
Heptaldehyde
M
L
L
o-Xylene
M
L
H
1,1,2,2-Tetrachloroethane
M
L
L
m-Ethyltoluene
M
H
L
Benzonitrile
M
L
L
]j-Ethyl toluene
M
L
H
1,3,5-Trimethylbenzene
M
H
I.
Butyl methacrylate
M
L
L
Phenol
M
L
H
g-Dichlorobenzer.e
M
H
L
n-Decane
M
L
L
j>-Cresol
M
L
L
m-Cresol
M
L
H
Nitrobenzene
M
L
L
j>-Tolualdehyde
M
H
L
2-Methylbenzofuran
M
H
L
n-Undecane
M
L
L
Naphthalene
M
H
L
1-Benzothiophene
M
L
L
n-Dodecane
M
H
L
2-Benzothiazole
M
L
L
Hexachloro-1,3-butadiene
M
L
L
o-Chloronitrobenzene
M
H
L
Quinoline
M
L
H
28
-------
Table 11. HIGHLY VOLATILE MIXTURE LOADED INTO
TENAX CARTRIDGE 19
Compound
Level of Compound Loaded
Cart. //19
Methanol
Methyl bromide
Vinyl bromide
M
H
H
29
-------
spectrometer was a Finnigan 3300 quadrupole instrument. The operating condi-
tions for thermal desorption and gas chromatography were identical to those
described in Table 1 and in fact the same fused silica capillary employed with
the GC/FID analysis was used here.
The GC/MS analysis was conducted within 24 h of preparing the synthetic
mixtures on the Tenax GC cartridges. The analysis of the 20 cartridges required
2 1/2 days of operating time. Thus, each of the mixtures that was prepared was
stored no longer thaa 48 h prior to analysis to reduce potential variability
that might occur. All of the GC/MS data obtained from the MS analysis were
acquired onto a hard disk and archived on a magnetic tape. The processing of
these data are described below.
Automated and Manual Interpretative Techniques
The identification algorithms employed on the data for identification of
chemicals were (1) manual interpretation (composition was unknown to interpre-
ter); (2) the RTI/MSSS; (3) the MSFS, and (A) the INCOS system. The use of the
Incos software for identification of chemicals employed the chromatographic
peak-top enhancement algorithm, a fona of spectral deconvolution. The operator
decided the location of the peaktop by inspecting the ion chrouiatograms and
mass spectra in concert with the peak-top enhancement routine. Thus, the
operator, not the computer selected the mass r.pectrum to be submitted to the
Incos search algorithm.
Figure 1 is a schematic showing data acquisition and data processing
(either as raw data or as data from the .^indfleisch cleanup algorithm) by the
search systeus. Thus, except for the manual method which compared mass spectra
to the Eight Peak Index (7) and Wiley Library (8) and did not employ knowledge
of retention times, each of the algcritliflis were compared with and without the
Rindflesich deconvolution system. The mass spectra from the nineteen mixtures
shown in Tables 4-10 were submitted to this roi'tine.
RESULTS AND DISCUSSION
Chromatography of Mixtures
As indicated in Tables 4-10 the synthetic mixtures were constructed in
order to provide a design effect which included (1) overlapping mass spectra;
(2) concentration effects, and (3) increasing complexity. A relatively short
-------
Block Dlagrnn
Data Acquisition
(RTI)
Varlan
CH-7 CC/KS
LK8 2091
CC/MS
Flrvntgan 3300
CC/MS
T J
N J
T-!
Varlan
6201
PDP
11
IHOOS
I
hnyrl
carry
I
I
-T-
I
I
(7
-------
fused silica capillary (30 M DB-1) was used to deliberately produce partially
resolved gas chromatographic peaks.
The chromatography of these mixtures are shown in Figures 2-9. A represen-
tative chromatogram is depicted from each of the design conditions given in
Tables A-10. The other mixtures that were analyzed by GC/MS varied as to
concentration of the components within the convoluted peaks.
For the most part the chromatographic column yielded symmetrical peaks
with a minimal amount of tailing, even with some of the more polar substances
such as the acids and bases.
Qualitative Analysis
Except for manual interpretation of raw data, the computer algorithms
provided a ranking value (for Incos, RFit was used) with each analyte identity
in the sample. For each algorithm the five best ranking values were provided
to examine those identifications being incorrect as first choices but correctly
represented as lower choices. Table 12 presents the ranking definitions used
to score the results. A summary of the identity results for each mixture is
presented in Appendix A.
The data were assigned the corresponding ranking values as indicated in
Table 12 and then the information was sorted to gain insight into the original
objectives.
Table 13 presents the overall percent correct identities by the method of
identification (includes data from all mixtures). These results clearly
indicate that the highest percent accuracy was obtained with manual interpreta-
tion and tlie use of the INCOS algorithm on the Nova Data General computer.
Also the accuracy was higher for nondeconvoluted data than after the raw data
was subjected to the Rindfleisch deconvolution algorithm. The poorest results
were obtained with the Fourier transform mass spectral search algorithm. It
achieved only 49% correct identifications. On an overall basis, the application
of the Rindfleisch deconvolution algorithm to raw data prior to subjecting the
mass spectra to the various identification routines appeared to have very
little effect on increasing the percent of the chemicals correctly identified.
In the previous Tables 4-10 the composition of the various mixtures was
presented and their corresponding concentrations. These compositions were
designed to mimic conditions producing doublets with similar or dissimilar
32
-------
Figure 2. Reconstructed ion chromatogram of mixture with unresolved doublets and
similar mass spectra (sea Table U, Cartridge 1).
-------
Figure 3. Reconstructed ion chromatogram of mixture with unresolved doublets and
dissimilar mass spectra (see Table 5, Cartridge A).
-------
1-: W 20:00 Ai:-:n J.J:lit -10;fj Tlltr
Figure 4. Reconstructed ion chrcmatogram of mixture with unresolved triplets (see
Table 6, Cartridge 8).
-------
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I'IM
xhw
i^i
I3T.1
I Sim
Vi:n
SC'r
TH..
Figure 5. Reconstructed ion chromatogram of mixture with unresolved quartets
(see Table 7, Cartridge 10).
-------
100.0-1
1603
OJ
mc_
in
2iu
l3i U
4?0
I
Ufl
li II y II °li
50w
10:10
073
ier>
1292
1382
1145
li
LJ
I5T3
J&l
H
I WO
33::-C
1500
50:09
SCAM
TIDE
Figure 6. Reconstructed ion chromatogram of mixture with unresolved quintets (see
Table 8, Cartridge 13).
-------
16:40 33:20 50:00 TIME
Figure 7. Reconstructed ion chromatogram of mixture with unresolved sextets (see
Table 9, Cartridge 16).
-------
100.0-1
BIC.
1868
994
1240
1550
200
6:4ft
400
13:20
600
20:00
26:40
1B00
33:20
1200
<10:00
1400
46:40
1
1600
53:20
1
1800 SCAN
60:00 TIME
Figure 8. Reconstructed ion chromatogram of highly volatile compounds (see Table 10).
-------
Figure 9. Reconstructed inn chromatogram of mixture containing all chemicals listed
in Table 1.
-------
Table 12. DEFINITION OF COMPUTER RANKING IDENTIFICATIONS
FOR TABLES IN APPENDIX A
Ranking Value Description
1 Identification was first choice and correct
answer against known composition.
1- Wrong isomer as first choice.
2 Correct identification was second choice,
first choice incorrect.
2- Wrong isomer as second choice, first choice
incorrect.
3 Correct identification was third choice,
first and second choices incorrect.
3- Wrong isomer as third choice, first and
second choices incorrect.
4 Correct identification was fourth choice,
first, second, third choices incorrect.
4- Wrong isomer as fourth choice, first, second,
third choices incorrect.
5 Correct identification was fifth choice,
first., second, third, fourth choices
incorrect.
5- Wrong isomer as fifth choice, first, second,
third, fourth choices incorrect.
0 All choices were incorrect.
Note: Manual interpretation has only 1,1-, and 0 possibilities.
41
-------
Table 13. OVERALL PERCENT CORRECT IDENTIFICATION BY
METHOD OF IDENTIFICATION
Method 0 l/-la 2/-2 3/-3 4/-4 5/-5 Missing
Manual 29.3 70.7 -
RTI/MSSS
-D 31.0 59.0 6.0 2.4 1.1 0.5 0
+D 26.8 60.9 7.5 2.8 1.5 0.5 0
MSFS
-D 42.4 49.5 3.3 2.3 0.9 1.5 0
+D 41.9 48.4 5.0 2.8 0.7 1.3 0
Incos
-D 21.9 75.2 1.3 0.8 0.3 0.5 0
+D 25.4 58.2 2.0 0.9 0.2 1.1 13.1
3 See Table 12 for definition.
42
-------
spectra and with the concentrations of the unresolved components at high or low
levels with respect to each other. Furthermore the complexity or the mixtures
were gradually increased with each mixture.
Table 14 presents a summary of these design effects on v.he accuracy of
identification. The results in Table 14 again demonstrate that the manual
interpretation and the INCOS algorithm appeared to give the highest percent
identification accuracy. Again, the worse case was MSFS. In a i'ew cases the
application of Rindfleisch deconvolution to raw data appeared tc improve the of
accuracy of identification, however in most cases there was no significant
improvement. As anticipated, higher percent identification accuracy was
obtained when the mass spectra were dissimilar for constituents in unresolved
chromatographic peaks. An exception to this trend was the results obtained
with the MSFS. Finally, for those chromatographic peaks representing triplets,
quartfts, quintets, and sixtets, the percent accuracy was greater when the
constituents were at approximately equivalent concentrations than if they
appeared in combinations of high-low concentrations.
The percent correct apd incorrect identities by chemical group ani method
of identification were examined. These results are given in Table 15. (For
each chemical class, the search identification routine giving the highest
percent correct identification is underlined.) In all cases the identification
routines gave the highest accuracy for halogenated alkanes. On the otherhand,
the worse results for all cases were observed with aldehydes. For alkanes,
alcohols, aldehydes, esters, ethers, nitriles, hydrogen compound:., halogenated
alkanes, halogenated aromatics, promatic aldehydes and acids, the highest
percent correct identities were obtained with the INCOS algorithm. For ketones,
aromatics, sulfur compounds and phenols, manual identification was superior.
In no cases did the MSFS give the best results for any chemical diss studied.
The percent correctly identified chemicals by level and method oi identi-
fication was compared. These results are given in Table 16. From these
results it is evident that each chemical is most often correc'.ly identified
(regardless of the method of identification) when the concentration of the
chemical in a mixture is high. Correspondingly, as the concentration was
decreased, the accuracy also likewise decreased. There w:>re some exceptions,
however, and these were n-dodecane, n-propyl acetate, di-n-butyl ether.
-------
Table 14. SUMMARY OF DESIGN EFFECT ON PERCENT
ACCURACY OF IDENTIFICATION
RTI/
MSSS HSFS Incos
Design Effect Manual -Da +D -D +D -D +D
Similar Spectra/Mediur>i, Level/
Doublet (N=18)
61
55
44
61
39
67
67
Similar Spectra/Hi-Low Level/
Doublet (N=36)
61
58
55
55
50
61
55
Dissimilar Spectra/Medium Level/
Doublet (N=38)
78
66
74
47
60
89
84
Dissimilar Spectra/Hi-Low Level
Doublet (N=76)
68
57
67
50
50
84
76
Medium Level/Triplet (N=50)
78
72
66
54
54
72
66
Hi-Low Level/Triplet (N=100)
74
62
64
48
46
80
84
Medium Level/Quartet (N=57)
70
60
65
46
49
75
72
Hi-Low Level/Quartet (N=l]4)
61
46
53
40
40
66
59
Medium Level/Quintets (N=62)
77
61
68
48
54
77
68
Hi-Low Level/Quintets (N=122)
73
59
53
47
44
78
60
Medium Level/Sextets (N=64)
72
66
67
56
48
76
_c
Hi-Low Level/fextets (N=128)
72
58
58
54
48
72
65
aD = deconvo1ution.
^N = number of observations.
c
Missing data.
44
-------
Tabic 15. PERCENT CORRECT/INCORRECT IDENTIFICATION BY CHEMICAL GROUP TYPE and METHOD OF IDENTIFICATION
Chemical Group
Manual
RTIMSSS
-D
+D
MSFS
-D
+D
Incos
-D
+D
¦c-
Ln
Alkanes
Correct
Incorrect
Alcohols
Correct
Incorrect
Aldehydes
Correct
Incorrect
Esters
Correct
Incorrect
Ethers
Correct
Incorrect
Ketones
Correct
Incorrect
N'j triles
Correct
Incorrect
Nitrogen Compounds
Correct
Incorrect
Aromatics
Correct
Incorrect
87
22
42
90
45
42
51
69
126
74.7
25.3
40.9
59.1
9.5
90.5
77.8
22.2
71.1
28.9
81.0
19.0
33.3
66.7
36.2
63.8
86.5
13.5
67.8
32.2
31.8
68.2
19.1
80.9
7C.0
30.0
64.4
35.6
23.8
76.2
31
68
30.4
69.6
78.6
21.4
70.1
29.9
54.5
45.5
31.0
69.0
67.8
32.2
68.9
31.1
57.1
42*. 9
52.9
47.1
23.2
76.8
61.9
35.1
6.9
93.1
45.5
54.5
21.4
78.6
52.2
47.8
62.2
37.8
28.6
71.4
31.1
68.9
26.1
73.9
70.6
29.4
5.7
94.3
31.8
68.2
23.8
76.2
57.8
42.2
64.4
35.6
26.2
73.8
41.2
58.8
17.4
82.6
64.3
35.7
75.9
24.1
68.2
31.8
14.3
85.7
83.3
16.7
82.2
17.8
80.9
19.1
52.9
47.1
47.8
52.2
84.1
15.9
59.8
40.2
73.7
26.3
32.4
6775
83.5
16.5
64.1
35.9
73.0
27.0
35.5
64.5
23.3
76.7
73.6
26.4
(continued)
-------
Table 15 (cont'd.)
Chemical Croup
N
Manual
RTIHSSS
MSFS
Incos
-D
+D
-D
+D
-D
+D
Halogenated Alkanes
Correct
Incorrect
104
95.2
4.8
79.8
20.2
89.4
10.6
84.6
15.4
77.6
22.4
96.1
3.9
91.0
9.0
Halogenated Aromatics
Correct
Incorrect
60
81.7
18.3
75.0
25.0
76.7
23.3
55.0
45.0
70
30
83.3
16.7
80.8
19.2
Aromatic Aldehydes
Correct
Incorrect
15
66.7
33.3
20.0
80.0
40.0
60.0
26.7
73.3
46.7
53.3
86.7
13.3
61.5
38.5
Sulfur Compounds
Correct
Incorrect
60
95.0
5.0
71.7
28.3
71.7
28.3
65.0
35.0
60.0
40.0
91.7
8.3
84.6
15.4
Acids
Correct
Incorrect
15
26.7
73.3
33.3
66.7
20.0
80.0
33.3
66.7
20.0
80.0
46.7
53.3
30.8
69.2
Phenols
Correct
Incorrect
39
74.4
25.6
79.5
20.5
51.3
48.7
69.2
30.8
53.8
46.2
71.8
28.2
51-2
48.8
N = number of observations across all mixtures and levels.
Underline = search identification with highest percent correct.
-------
Table 16. PERCENT CORRECT IDENTIFICATION BY CHEMICAL, LEVEL AND METHOD OF IDENTIFICATION
RTIMSSS
MSFS
Incos
Chemical
Level3
Nb
Manual
-D
+D
-D
+D
-D
+D
n-Hexane
H
2
100
100
100
50
100
100
100
M
4
50
0
25
0
0
25
33
L
6
33
33
50
33
33
50
50
n-Heptane
H
1
100
100
100
0
0
100
100
M
5
80
80
100
0
0
100
100
L
9
56
44
33
22
0
44
38
n-Octanc
H
c
_
-
-
_
M
6
50
83
100
17
17
100
60
L
9
55
44
44
0
0
22
50
n-Dccane
H
3
100
100
50
0
0
100
100
M
5
100
80
100
0
0
83
100
L
8
88
88
75
0
0
100
88
n-Undecane
H
2
100
100
100
0
0
100
100
M
5
60
80
80
0
0
100
75
L
8
88
75
75
0
0
88
75
n-Dodecane
Vil
1
100
0
0
0
0
100
0
H
4
75
75
75
0
0
75
75
M
5
100
100
100
0
0
80
100
L
5
80
80
80
0
0
100
75
Methanol
H
-
-
-
-
-
-
-
-
M
1
0
0
0
0
0
0
0
L
-
-
-
-
-
-
-
-
(continued)
-------
Chemical
Level
Ethanol
H
M
L
t-Butanol
H
M
L
Acrolei n
H
M
L
Propionaldehyde
VH
H
M
T,
n-Heptaldehyde
II
M
L
Ethyl acetate
H
M
L
Methyl methacrylate
VH
H
M
L
Table 16 (cont'd.)
N
Manual
RTIMSSS
MSFS
Incos
-D
+D
-D
+D
-D
+D
2
0
0
0
0
25
25
25
4
0
0
0
0
0
0
0
1
0
100
50
50
0
50
50
5
60
80
100
80
60
100
80
9
67
78
67
44
33
89
100
3
0
0
66
0
66
33
66
4
0
0
0
0
0
0
0
5
0
0
0
0
0
0
50
1
0
0
0
100
100
100
100
4
50
0
25
50
50
25
25
5
0
0
20
0
20
20
0
5
20
0
0
0
0
0
0
1
100
10Q
100
100
100
100
100
5
0
80
80
40
20
20
20
9
0
33
44
33
22
0
55
3
100
100
100
66
100
100
100
4
75
75
75
75
75
80
66
5
60
100
100
100
100
100
80
1
0
100
100
0
0
0
30
4
75
75
75
0
25
75
75
5
80
60
20
0
0
80
75
5
60
60
0
0
0
40
50
(continued)
-------
Chemical
Level
Ethyl acrylate
H
M
L
n-Propyl acetate
H
M
L
n-Butyl acetate
VH
H
M
L
n-Butyl acrylate
H
M
L
n-Butyl methacrylate
]{
M
L
H
M
L
H
M
L
Diethyl ether
Methyl furan
Table 16 (cont'd.)
N
Manual
RTIMSSS
MSFS
Incos
-D
+D
-D
+D
-D
+D
1
100
100
100
100
100
100
100
2
50
100
100
100
100
100
100
3
33
100
100
33
100
100
100
4
75
75
75
75
75
75
100
5
100
100
100
83
83
83
100
7
71
100
100
71
57
100
100
1
100
100
100
100
100
0
0
4
100
100
100
100
100
75
10C
5
80
100
83
80
100
80
100
5
60
40
100
80
100
80
100
3
100
100
100
100
100
]00
66
4
100
75
50
50
75
75
6b
5
60
60
60
40
40
SO
40
1
100
0
0
0
0
50
50
5
100
20
20
0
0
100
100
9
78
22
0
0
0
67
100
1
0
0
0
0
0
0
0
2
0
C
0
0
0
50
100
2
100
100
100
100
100
100
100
6
100
33
17
83
83
100
100
LO
90
70
70
50
60
100
56
(continued)
-------
Chemical
Level
Di-n-butyl other
II
M
L
2-Methylbenzofuran
Vii
H
M
L
2-Pentanone
VH
H
M
L
3-Pcntanone
H
M
L
Acetone
II
M
L
Acetonitrile
H
M
L
Acrylonitrile
H
M
L
Table 16 (cont'd.)
XI
RT1MSSS
MSFS
Incos
n
Manua1
-D
+D
-D
+D
-0
+D
1
0
0
0
0
0
0
0
3
0
66
33
0
0
33
0
5
100
4 0
60
20
20
40
20
1
100
0
0
0
0
0
0
4
100
100
100
100
100
100
100
5
100
100
100
100
100
100
75
5
100
100
100
100
100
100
100
1
100
0
0
0
0
100
100
5
100
40
60
0
0
100
100
6
100
33
83
17
0
83
80
6
100
17
67
33
0
100
80
1
100
100
100
100
100
100
100
3
66
66
100
100
100
100
100
5
100
100
100
100
100
100
100
1
100
0
100
0
0
50
50
5
100
0
40
0
20
60
25
9
22
0
0
0
11
44
38
3
0
0
0
0
0
0
0
5
0
0
0
0
0
0
0
7
0
0
14
0
14
0
0
2
100
100
50
100
100
100
50
3
33
0
100
0
33
0
100
4
0
25
25
0
0
25
0
(continued)
-------
Chemical
Level
Cf-McLhylbutyroni trile
H
M
L
Benzonitrils
H
M
L
Pyridine
H
M
L
Nitrobenzene
H
M
L
Piperidine
VH
H
N
L
Pyrrolidine
H
M
L
Quinoline
H
M
L
Table 16 (cont'd.)
w
M o 111111
RTIMSSS
MSFS
Incos
il
ridllUa L
-D
+D
-D
+D
-D
+D
3
33
100
100
100
66
75
75
s*
25
25
25
50
50
100
40
5
0
0
20
0
17
80
20
1
100
100
100
100
100
100
100
5
100
80
80
60
80
100
50
9
67
44
78
33
78
78
50
1
0
0
0
0
0
50
6
100
100
100
83
67
83
80
8
62
50
25
50
33
87
50
1
100
100
100
100
100
100
100
5
103
80
80
80
60
80
75
9
55
44
22
44
22
89
12
1
100
0
0
0
0
0
0
4
0
0
0
0
0
0
0
5
0
Q
0
0
0
0
0
5
0
0
0
0
0
0
0
3
0
0
0
0
0
0
0
4
0
0
0
0
0
0
33
5
0
0
0
0
0
0
0
2
100
50
50
0
Q
100
0
4
25
0
0
0
0
100
0
6
0
0
0
0
0
100
-
(continued)
-------
Table 16 (cont'd.)
. t T i »t »< i RTIMSSS MSFS Incos
Chemjcal Level N Manual
-D +D -D +D -D +D
Benzene
Toluene
o-Xylene
m-Xylene
g-Xylene
m-Ethy1toluene
1,3,5-Trimethylbenzene
H 7 100
M
L 8 87
H 2 100
M 5 100
L 8 87
H 2 100
M 4 100
L 6 100
H 1 100
Ml 0
L 1 100
HI 0
Ml 0
LI 0
VH 1 100
H 5 100
M 7 86
L 6 £J
VH 1 100
H 4 75
M 5 40
L 6 60
57
100
100
62
87
50
100
100
100
100
100
100
87
87
75
100
100
100
100
100
100
33
83
33
100
100
100
100
100
100
100
100
100
0
0
0
0
0
0
0
0
0
0
0
0
20
20
60
86
67
67
67
33
50
0
0
50
100
100
100
100
60
100
100
80
80
86
100
100
100
100
100
100
100
100
100
100
100
75
100
100
100
100
100
100
100
100
50
83
50
100
100
100
100
100
100
100
100
100
0
0
0
0
0
0
0
0
0
0
100
0
40
100
40
33
67
60
50
83
20
50
50
0
100
100
100
60
100
75
80
100
100
(continued)
-------
Chemical
Level
Naphthalene
VH
H
M
L
Styrene
VH
H
M
L
w Methyl bromide
u. II
M
L
Vinyl chloride
H
M
L
Methylene chloride
VH
H
M
Ij
1,1,1-Trichloroethane
H
M
L
1,2-Dichloroethane
H
M
L
Table 16 (cont'd.)
N
Manual
RTIMSSS
MSFS
Incos
-D
+D
-D
+D
-D
+D
1
100
0
0
0
0
0
0
4
100
25
25
50
50
100
100
5
100
100
25
40
80
100
75
5
100
60
60
100
40
80
75
1
100
0
0
100
100
100
100
4
100
100
100
100
100
100
100
5
100
100
100
100
100
80
100
5
100
100
100
100
100
100
100
1
100
100
100
100
100
100
100
2
100
100
100
100
100
100
100
4
100=
75
100
100
100
100
100
6
100
50
83
67
67
100
67
1
100
100
100
100
100
100
100
4
100
100
100
100
25
100 .
100
5
100
100
100
20
60
100
100
5
100
100
100
80
20
100
100
2
100
100
100
100
100
100
100
4
100
25
100
100
100
100
100
5
83
0
67
50
50
100
67
6
80
100
100
100
100
100
100
9
78
78
78
78
89
89
78
(cont
inued)
-------
Chemical
Level
N
1, 2-Dichloropropane
II
M
L
Tetrachloroethylone
H
M
L
Chloroform
H
M
L
1,1,2,2-Tetrachloroethane
H
M
L
Hexachlorobutadiene
K
M
L
j)-Di chlorobenzene
VH
H
M
L
Perfluorobenzene
VH
II
M
L
2
4
6
2
4
6
2
4
1
2
1
6
9
1
4
5
5
]
4
8
5
16 (cont'd.)
RTIMSSS MSFS lncos
Manual
-D +D -D +D -D +D
100
100
100
100
100
100
83
100
75
100
100
100
100
100
100
100
67
100
100
100
100
100
100
100
100
100
100
100
100
100
100
100
100
100
75
83
100
100
83
83
67
83
100
100
100
50
50
100
100
100
50
50
75
25
100
75
100
100
100
100
100
100
100
100
100
100
100
J 00
100
100
100
100
100
100
100
100
100
83
83
83
83
83
83
100
100
100
100
100
100
100
100
100
•
0
0
100
100 .
0
0
100
100
100
100
100
100
100
100
100
100
100
100
100
100
100
100
100
80
80
100
100
100
100
100
100
100
100
100
100
75
75
75
75
100
75
100
100
100
100
100
100
100
40
0
20
0
20
40
25
(continued)
-------
Table 16 (coat'd.)
Chemical
¦evel
N
Manual
RTIMSSS
MSFS
Incos
-D
+D
-D
+D
-D
+D
VH
1
100
100
100
100
100
100
100
H
4
100
75
100
75
75
75
100
M
6
83
66
83
33
33
100
100
L
4
83
20
80
20
20
100
100
VH
1
100
0
0
100
100
100
100
H
4
75
75
75
50
75
100
100
M
5
20
0
20
0
0
40
20
L
5
80
0
80
100
80
60
40
VH
1
100
0
0
100
100
100
0
H
4
75
25
75
75
75
100
100
H
5
40
0
40
0
20
20
40
L
5
80
0
20
0
0
80
40
VH
1
100
100
100
100
100
100
100
H
4
100
100
100
0
0
100
100
M
5
100
100
100
20
20
100
100
L
5
100
100
100
20
0
100
100
VH
1
100
0
0
0
100
100
0
H
4
100
100
100
100
100
100
100
M
5
100
100
100
80
80
80
100
L
5
100
40
100
100
100
100
100
H
2
100
100
100
100
100
100
50
M
5
100
100
100
100
100
100
100
L
8
100
100
100
100
100
100
100
(continued)
Perfluorotolucne
o-Chloronitrobenzene
g-Tolualdehyde
Thiophene
2-Methylthiophene
1-Ber.zothiophene
-------
Table 16 (cont'd.)
Chemical
2-Benzothiazole
Acetic acid
in-Crvso I
£-Cresol
Plieno!.
Vinyl bromide
Level
N
Manual
RTIMSSS
MSFS
Incos
-D
+D
-0
+D
-D
+D
H
2
100
0
0
100
50
100
50
H
5
100
0
0
60
40
80
20
L
8
62
0
0
38
12
62
62
II
1
0
0
0
0
0
0
0
M
5
0
20
0
20
0
40
0
L
9
44
44
33
44
33
55
44
H
3
100
66
66
66
33
66
33
M
5
20
60
20
60
20
60
60
L
7
14
43
0
14
14
43
28
H
3
100
100
100
100
66
33
66
M
4
100
100
100
100
100
50
50
L
5
100
80
80
100
100
100
80
H
2
100
100
0
100
100
100
100
M
4
100
100
75
75
50
100
100
L
6
100
100
50
66
50
100
33
H
1
100
100
100
100
100
100
100
M
-
-
-
-
-
-
-
-
aSee Tables 11 for concentration level in mixture.
= number of observations across all mixtures and levels.
Q
No data at t.liis level.
-------
2-metliylbenzofuran, pyridine, m-ethyltoluene, trimethylben;;ene, naphthalene, 2-
methylthiophene, and acetic acid. In these cases when the levels were either
high or very high the identification routines failed more.'cequently to iden-
tify the chemicals correctly. As previously indicated these results in Table
16 also indicate that the MSFS had extreme difficulty in properly identifying
any of the alkanes.
An overall comparison was also made of the percent correct a'f incorrect
identifications between manual and the computer algorithm methods. These
results are shown in Table 17. The combination of manual identification and
INCOS algorithm on raw data (nondeconvoluted) yielded the highest agreement
(63.6%), i-e. when both approaches correctly identified the sawe chemical. The
lowest percentage agreement observed was fcr manual and deconvoluted data using
the MSFS (43.0%).
A 2 x 2 comparison was also made between computer identification algorithms
to determine the percent that both methods gave either correct or incorrect
results (Table 18). The highest agreement (55.3%) was between Incos (nondecon-
voluted data) and RTI/MSSS (deconvoluted data). Similarly the worst agreement
was with MSFS. Finally a comparison betveen raw data (nondeconvoluted) and
deconvoluted data using the INCOS algorithm is also shown. Surprisingly the
agreement was only 61.6%, i.e. when both correctly identified the apalytes.
57
-------
Table 17. COMPARISON OF PERCENTAGE CORRECT AND INCORRECT
IDENTIFICATIONS BETWEEN MANUAL AND COMPUTER IDENTIFICATION METHODS
RTIMSSS
-D
+D
Correct
Incorrect
Correct
Incorrect
Correct
52.6%
18.1%
53.2%
17.5%
Manual
(456)
(157)
(461)
(152)
Incorrect
6.5%
22.8%
7.7%
21.6%
(56)
(198)
(67)
(187)
MSFS
-D
+D
Correct
Incorrect
Correct
Incorrect
Correct
45.1%
25.6%
43.0%
27.7%
Manual
(391)
(222)
(373)
(240)
Incorrect
4.4%
24.9%
5.4%
23.9%
(38)
(216)
(47)
(207)
INCOS
-D
+D
Correct
Incorrect
Correct
Ircorrect
Correct
63.5%
7„2%
57.2%
13.2%
Manual
(551)
(62)
(431)
(99)
Incorrect
11.6%
17.6%
9.8%
19.8%
(101)
(153)
(74)
049)
Number of observations.
58
-------
Table 18. COMPARISON OF PERCENTAGE CORRECT AND INCORRECT
IDENTIFICATIONS BETWEEN COMPUTER IDENTIFICATION ALGORYTHYMS
RTIMSSS
-D +D
Correct
Incorrect
Correct
Incorrect
Correct
53.4%
21.7%
55.3%
20.0%
I NCOS
(463)
(189)
(479)
¦(173)
(-D)
Incorrect
5.7%
19.2%
5.6%
19.1%
(49)
(166)
(49)
(166)
MSFS
-D
+D
Correct
Incorrect
Correct
Incorrect
Correct
45.9%
29.3%
44.4%
30.8%
INCOS
(398)
(254)
(385)
(267)
(-D)
Incorrect
3.6%
21.2%
4.0%
20.8%
(31)
(184)
(35)
(180)
INCOS
+D
Correct
Incorrect
Correct
61.6%
13.3%
INCOS
(464)
(IOC)
(-D)
Incorrect
5.4%
19.7%
(41)
(148)
59
-------
SECTION 5
ENVIRONMENTAL SAMPLES
INTRODUCTION
To further test the computer algorithms' ability to identify organic
compounds, environmental ambient air samples were collected. Even though
synthetic mixtures were used to evaluate the search algorithms, they do not
necessarily represent the level of complexity that might be encountered with
snvironmental samples, since environmental samples may contain several hundred
constituents in various concentration ratios. However, the synthetic mixtures
allowed a true method of assessing the accuracy of identification, since the
composition of the mixtures were exactly known. With environmental samples the
composition is totally unknown and thus the comparison of identification can
only be on a relative basis, e.g. to manual interpretation.
The two algorithms that were further examined were the RTI/MSSS and the
INCOS system. The MSFS was not included in this portion of the study since it
performed so poorly with synthetic mixtures.
A number of criteria were used to select a candidate list of sites. A
primary objective was to achieve a broad based validation and assessment which
spanned the spectrum of chemical classes. The criteria for selecting sites
were: (1) the chemical classes potentially emitted because of the particular
industrial activities; (2) the potential emission rates were of sufficient
magnitude to provide significant measurable levels in the ambient air; (3) the
assessibility of sites to locating sampling systems; (4) the presence of dense
populations near *;he caemical industry, and (5) the potential for a unique
background or interferences to the qualitative analysis by GC/MS/COMP.
This section presents the results of the application of manual and computer
algorithms to the identification of chemicals detected in environmental ambient
air samples.
60
-------
EXPERIMENTAL PROCEDURES
Sites Selected, Sampling Design and Sampling
To collect samples with certain classes of volatile organic compounds
present, a series of field trips were undertaken. Table 19 presents the seven
sites selected for the collection of vapor-phase organics. Environmental
samples from these sites presented the opportunity to sample ambient air
containing nitrogenous substances, halogenated hydrocarbons, mercaptans,
petroleum hydrocarbons and aromatics, acrylonitrile, alkylated leads and other
industrial chemicals.
The sampling and analysis methods employed in this study have been previou-
sly described (6). The strategy for air sampling is given in Table 20. Three
samples were taken, each in triplicate. Two locations were used at each site
with one location used to collect a high and low volume sample (25 and 5 £,
respectively) over a period of ~25 min. Locations were always selected using
meteorological considerations so that each location was generally downwind
from the industrial facility. Short sampling times were employed to minimize
the effects of erratic meteorological conditions such as wind direction.
Table 21 presents the specific parameters of the environmental sites
sampled. The site, location, date of sampling and the general description of
the meterological conditions are given.
Sample Analysis by GC/MS and Data Processing
The analysis of environmental ambient air samples collected on Tenax GC
cartridges, blanks (sampling cartridges taken to the field and returned unused)
and controls (Tenax cartridges spiked with selected chemicals from the list
for synthetic mixtures were taken to the field and returned) were analyzed by
high resolution GC/MS as previously described (6). The gas chromatographic
operating conditions were identical to those given in Table 3. The analysis
of field collected samples at each site was completed within 3 weeks after
their collection. In addition to the samples collected, three controls and
three blank Tenax cartridges were analyzed for quality assurance purposes.
The controls were prepared using the chemicals listed in Table 4 on cartridge
No. 1. Two replicates of each sample, the field blanks and controls, were
spiked with perfluorobenzenc and perfluorotoluene as external standards before
analysis by GC/MS.
61
-------
Table 19. ENVIRONMENTAL SITES SELECTED FOR
COLLECTION OF VAPOR-PHASE ORGANICS
Site No.
Site
Industry
Chemicals
1
Deepwater, NJ
E.I. DuPont de Nemours
& Co., Inc.
Nitrogenous sub-
stances
2
Plaquemine, LA
Dow Chemical Corp.
Halogenated
hydrocarbons
3
Beaumont, TX
Pennwalt Corp.
Mobil Oil Corp.
Mercaptans
Petroleum refin-
ing
4
Beaumont, TX
E.I. DuPont de Nemours
& Co., Inc.
PPG Industries
Acrylonitrile,
T.E.L.
Tetramethyl &
Tetraethvllead
5
Lake Charles, LA
PPG Industries ,
Halogenated
hydrocarbons
6
Port Neches, TX
Texaco Chemical
Industrial Chem-
icals
7
Port Arthur, TX
Gulf Oil Corp.
Texaco (Great Lakes Carbon
Corp.)
Crude Oil proc-
essing
Petroleum, coke
62
-------
Table 20. PARAMETERS FOR AIR SAMPLING
Total
Sample No. of Sampling Total Volume
No. Replicates Location Flow Rate Time (min) (L)
13 11 L/min 25 25
2 3 1 200 mL/min 25 o.O
3 3 2 1 L/aiin 25 25
63
-------
Table 21. SPECIFIC PARAMETERS OF THE ENVIRONMENTAL SITES SAMPLED
Location Date
No. S.impled
Description of Location
Description of wind direction
jnd speed
Trap
(°K)
ON
2/6/83
2/4/83
5/11/83
5/13/83
6/2K/83
6/28/B3
6/28/83
6/28/83
6/2'J/83
6/29/83
Approx. 0.8 o» N of NJ
turnpike on Kt 110
Appro*. 0.3 mi N of NJ
turnpike and 0,1 01 U of
ki no
Appro*. 1 ni. W of Rt 1 on
Kt 1148
Approx. 1 mi. N on Rl. 1
from iiternrrlion of Rl. 11&8
\nprox. 50 yds W of entrance
to r^nwrtlt
Approx. 10 yds. from Prnwalt
plant prop. • downwind
In Spindlrtop Park -2 mi N of
Dul'onl pIvint
(same)
Appiox. 150 yds from plant
entrarce - near I -10 -
downwind
Beside plant prop, due N of
plant
F.sterly at approx. 20 mph (quo'.ing) 36
(same) (same)
Easterly at 5-10 mph 102
(same) 93
Southerly at -10 mph 90
(same) (»4«e)
Westerly and Southwesterly winds 89
at -10 «ph
(same) (same)
Southwesterly at **15 mph slight 85
gusts'with precipitation
Westerly to Northwesterly winds * 82
5-10 mph; heavy precipitation
for 15 min; variable wind dir.
Faint odor similar
to esters
(same)
No noticeable odors
(same)
Refinery odor; no
mrrcaptans noticed
(same)
Occasional chemical
odor noticed
(same)
Chemical odor
No od<*rs noticed
(continued)
-------
Table 21 (cont'd.)
Location Dale
No Sampled Description ol Location
Description of wind direction
and speed
Temp
(°F)
Consents
6/29/81
Appro* -1/4 di NV of plant - Westerly (steady) at -15 nph
off of hi }66 at Orchard
Chenical odors
6/29/83
6/30/83
6/30/83
Due W of plant off of Hi 366
(brsule plant prop.)
Westerly at 10*15 nph
Between Culf and Texaco plants Westerly and gusting at -20*25 nph
* downwind of Culf (on
Rt 214)
NE of Texaco off of Rt 73
appro* -1/4 ni, W of
Savannah Ave.
West southwesterly winds at -20-
25 nph
90 (sane)
68 Strong refinery
odor; heavy truck
traffic
90 Occasional chenical
odor
-------
Again the data acquired was stored on hard disk and magnetic tape for
further processing by each of the identification algorithms. The raw and
deconvoiuted data were subjected to the RTI/MSSS and INCOS systems tn identify
the chemicals in each of the environmental samples. Also a skilled research
investigator interpretated the raw mass spectral data to identify the consti-
tuents present in' the samples. To perform this, each individual scan from the
GC run was printed in bar graph form by means of the commerical GC/MS computer
processing programs provided with each mass spectrum data acquisition system.
In addition the total ion current plot for each run was computed and presented
graphically as an aid to the manual interpretation of the data. The analyst
was provided with extensive tables of mass spectral data libraries available
both in bar graph and numeric form as well as the Eight Peak Index of Mass
Spectral Data (7), however, retention times were not employed to assist in
identification of chemicals. Furthermore, the analyst had an extensive list of
compounds previously identified in environmental samples arranged in sequence
according to elution time characteristics.
Statistical Analysis
Statistical analysis was performed to test the comparability of the
different identification routines of compound identification and to identify
which factors (e.g., Rindfleisch deconvolution), if any, affect their comparabi-
? ity.
For example a particular sample of N compounds were manually identified,
assumed correct and denoted as , C2, etc. to Cjj. For automated procedure J
(e.g. the INCOS automated procedure) suppose T. compounds were identified and
that a 1 was recorded for each compound in the manually identified set of
compounds which had a match among the compounds identified by the automated
procedure and a 0 if there was no match. Then for each sample a matrix of
matches (l's or O's) were formed as in Table 22. Table 22 showj how the
matrix of matches by automated method for a particular sample was constructed.
Continuing in Table 22, X^ = 1 if compound k of the manual procedure had
c match in automated procedure (1) and X^ = 0 if compound k had no match.
Similarly, Y. and Z. were defined and, therefore, the totals IX., IY., and 12.
}' k k ' ' 1' 1' 1
were simply the number of times the automated procedure matched the manual
procedure in the sample. Dividing these Lotals by the number of manually
66
-------
Table 22. MATRIX OF MATCHES BY AUTOMATED METHOD - SAMPLE A
Automated
Methods'"
Compounds Identified Manually
(1)
(2)
(3) ...
C1
X1
Y1
Z1
C2
X2
Y2
Z2
C3
X3
Y3
Z3
CN
.h
Total Matches
IX.
1
ZY.
l
zz.
1
Total Compounds
Identified
N
Ti
T
2
T
*3
(1) = RTI raw spectra with custom spectral library search.
(2) = RTI clean spectra (Rindfleisch df.convolution) with custom spec-
tral library search.
(3) = INCOS automated method with standard spectral search.
6?
-------
identified compounds (N) gave Pj^» ^2A' ^3A' est^mate(' probabilities of a
match with the manually identified compounds on a sample.
The same tabulation for each of the 12 air samples was performed to give
a 12 x 4 matrix of estimated probabilities denoted as P.
RESULTS AM) DISCUSSION
Since the correct answer on the identification of the chemicals in ths
environmental ambient air samples could not be known, then the only comparison
that could be made was relative to manual interpretation. Thus, all of the
results presented in this section are relative to the skilled interpretators
evaluation of the data. The results of the manual interpretation and the
agreement between the results obtained from the computer algorithms and manual
interpretation are given in Appendix B. After examining the reconstructed ion
current chromatograms for each of the samples analyzed by GC/MS, 13 were
selected for data analysis. Of these 1 sample collected at Site No. 3 was lost
because of a computer malfunction. Thus the results presented are for 12
environmental samples collected at each of six sites. In some cases e.g. Site
1, 2, 4 and 6, either more than one location or a combination of high/low air
volumes were selected for comparative purposes.
To provide a general perspective of the complexity of the environmental
air san.ples, Figures 10 to 12 are shown. Inspection of the chromatographic
peaks and the general baseline reveals that considerable convolution cf i>mpo-
nents still remain after gas chromatography of thi-se mixtures. This was the
case for most of the environmental air samples analyzed, and were typical in
complexity as experienced in other studies (9). Therefore, these samples were
belived to present the typical problems generally encountered in identifying
substances.
Table 23 presents the percent agreement overall and by chemical class
observed in t'.iese environmental air samples between manual and automated
procedures. The greatest percent agreement occurred between manual and decon-
voluted data interpreted by the INCOS system. However, this agreement was only
53.9%. The percentage agreement by chemical class is also given, however the
number of observations in some cases was rather small (e.g. chemical classes 7,
8 and 13). In general the Incos automated method agreed ..'.ore often by chemical
class with manual than RTI/MSSS.
68
-------
Figure 10. Reconstructed ion chromatogram for ambient air sample from site No. 1,
location No. 1 (hi volume, see Table 21).
-------
G:<13 13:20 20:CO 20:10 33:20 4(.i;ro 53:20 Til'.E
Figure 11. Reconstructed ion chromato&::am for ambient air sample from site No. 1,
location No. 2 (hi volume, see Table 21).
-------
16:10 33: ^3 50: CO »>5:40 11J1E
Figure 12. Reconstructed ion rhromatogram for ambient air sample fram site-No. 2,
location No. 1 (low volume, see Table 21).
-------
Table 23. PERCENT AGREEMENT OVERALL AND BY CHEMICAL CLASS1
Chemical
Class
Overall (997)^
RTI
MSSS
INCOS
-D
49.8
+D
44.3
-D
47.6
+D
53.9
1
(458)
46.7
43.5
39.7
50.4
2
(14)
21.4
21.4
78.6
50.0
3
(24)
70.8C
62.5
66.7
70.8
4
(44)
47.7
45.5
61.4
52.3
5
(15)
40.0
46.7
40.0
46.7
6
(20)
40.0
35.0
70.0
60.0
7
(5)
20.0
100.0
40.0
100.0
8
(8)
75.0
62.5
25.0
50.0
9
(229)
55 0
45.0
47.2
56.8
10
(59)
47.5
39.0
42.4
67.8
11
(36)
83.3
77.8
88.9
69.4
12
(13)
30.8
7.7
84.6
84.6
13
(5)
0
20.0
40.0
0
14
(16)
43.8
37.5
68.8
43.8
15
(51)
51.0
47.1
51.0
45.1
aWith manual.
^Sample size.
CUnclerline = highest percent correct for chemical class.
72
-------
The percentage agreement between the identification routines was ranked
and is given in Table 24. Both the RTI/MSSS and INCOS had the highest percent-
age agreement with manual identification for raw data on halogenated aromatics.
Interestingly both systems also had the highest percentage agreement with
deconvoluted data on nitriles. The trends, however, were not similar for the
remaining chemical classes when comparing the RTI/MSSS and INCOS with manual
interpretation. The highest agreement was between INCOS and manual interpreta-
tion for all of the chemical classes. These observations appear to be consis-
tent with those obtained with synthetic mixtures.
The results of the data for environmental ambient air samples were sorted
and compared to determine the percent agreement by environmental sample. These
data are presented in Table 25. Interestingly a higher percentage agreement
with manual interpretation was observed with the RTI/MSSS on raw data with site
1 for locations 1 and 2 whereas the reverse was the case in a couple of instances
on deconvoluted data. With the remaining sites and locations, the percent
agreement was higher between manual and INCOS search system on raw data and
deconvoluted data.
Finally the data was sorted and examined to determine the percent agreement
by site and the same location for different volumes of environmental air that
was sampled. These data are given in Table 26. For the RTI/MSSS algorithms,
the higher volume of air sampled (and therefore higher absolute levels of
chemicals collected on the Tenax GC cartridge) gave the higher agreement with
manual interpretation for raw data. The trend appeared to be reverse when the
data were deconvoluted, i.e. the percent agreement decreased in many cases.
In contrast to the synthetic mixtures that were analyzed, the RTI/MSSS
performed better with the environmental samples and appeared to agree as well
as the INCOS search system relative to manual interpretation.
7 i
-------
Table 24. PERCENT-IN AGREEMENT RANKED BY AUTOMATED PROCEDURE
Rank
RTI
MSSS
INCOS
•D
+D
-D
+D
% Agree
Class
% Agree
Class
% Agree
Class
% Agree
Class
1
83.3
11
100.0
7
88.9
11
100.0
7
2
75.0
8
77.8
11
84.6
12
84.6
12
3
70.8
3
*62.5
3
78.6
2
70.8
3
4
55.0
9
*62.5
8
70.0
6
69.4
11
5
51.0
15
47.1
15
68.8
14
67.8
10
6
47.7
4
46.7
5
66.7
3
60.0
6
7
47.5
10
45.5
4
61.4
4
56.8
9
8
46.7
1
45.0
9
51.0
15
52.3
4
9
43.8
14
43.5
1
47.2
9
50.4
1
10
*40.0
5
39.0
10
42.4
1C
*50.0
2
11
*40.0
6
37.5
14
*40.0
5
*50.0
8
12
30.8
12
35.0
6
*40.0
7
46.7
5
13
21.4
2
21.4
2
*40.0
13
45.1
15
14
20.0
7
20.0
13
39.7
1
43.8
14
15
0
13
7.7
12
25.0
8
0
13
Ties.
Class 3 and 1! are cciimon to top 6 of all methods. Class 13 is
common to bottom 3.
-------
Table 25. PERCENT AGREEMENT BY SAMPLE (SITE AND LOCATION)
Sample RT1 MSSS INCOS
lite
Location
N
-D
+D
-D
+D
1
1
165
63.6
42.4
38.2
59.4
1
2
114
66.7
68.4
31.6
66.7
2
1
146
63.7
50.7
41.8
69.2
2
2
82
63.4
53.7
48.8
67.1
4
1
161
31.1
31.1
57.8
34.2
5
1
35
25.7
20.0
60.0
28.6
6
1
104
39.4
46.2
51.0
48.1
6
2
91
27.5
30.8
57.1
38.5
7
2
99
46.5
43.4
56.6
57.6
75
-------
Table 26. PERCENT AGREEMENT BY SITE AND SAME LOCATION
FOR DIFFERENT VOLUMES
% Agreement
RTIMSSS
INCOS
Site
Loc
Volume
N
-D
+D
-D
+D
1
1
High
95
68.4
37.9
34.7
58.9
1
Low
70
57.1
48.6
42.9
60.0
2
1
High
76
72.4
44.8
44.7
72.4
1
Low
70
54.3
57.1
38.6
65.7
4
1
High
94
34.0
28.7
54.3
33.0
1
Low
67
26.9
34.3
62.7
35.8
76
-------
REFERENCES
1. Maugh, T. A., II. Science, 199:162, 1978.
2. Sawicki, E. Proceedings of the First Symposium on Management of Residues
from Synthetic Fuels Production. Ed. by J. J. Schmidt-Collerus and F. S.
Banamo. U. Denver, Denver, CO., 1976. 122 pp.
3. Sawicki, E. Application of Short-Term Bioassays in the Fractionation and
Analysis of Complex Environmental Mixtures. Ed. by M. D. Waters, S.
Nesnow, J. L. Juisingh, S. S. Sandhu, and L. Ciaxton. NTIS, Springfield,
VA, EPA 600/9-78-027, U.S. Environmental Protection Agency, 1978. 172
pp.
A. Smith, D. H., M. Achenbach, W. J. Yeager, P. J. Anderson, W. L. Fitch and
T. C. Rindfleisch. Anal. Chem., 49:1627, 1977.
5. Lam, R. B., R. C. Wieboldt, and T. L. Ishenhour. Anal. Chem., 53:889A,
1981.
6. Krost, K. J., E. D. Pellizzari, S. G. Walburn, and S. A. Hubbard. Anal.
Chem., 54:810, 1982.
7. Eight Peak Index of Mass Spectra. Mass Spectrometry Data Centre, AWRE,
Aldermaston. Reading, RF74PR, UK. Parts I (Tables 1 and 2) and II
(Table 3), 1970.
8. Stenhagen, E., Ed. Registry of Mass Spectra Dr.ta. Vol. 4, Wiley, New
York, 1974.
9. Pellizzari, E. D. and J. E. Bunch. Ambient. Air Carcinogenic Vapors:
Improved Sampling ard Analytical Techniques and Field Studies. EPA
600/2-79-081, U.S. Environmental Protection Agency, Cincinnati, OH, 1979.
77
-------
APPENDIX A
SUMMARY OF RESULTS FOR EACH MIXTURE SUBJECTED TO
MANUAL AN1) AUTOMATED ALGORITHM IDENTIFICATION
78
-------
Table Al. CHEMICALS IDENTIFIED IN MIXTURE NO. 1
MSSSb MSFSC Incosd
Chemical Group Level Manual3 NDe ND D ND
Acrolein
3
M8
0 '
0
0
0
0
0
0
Acetonitrile
7
M
0
0
0
0
0
0
0
2-Met'hyl furan
5
M
J
1-
. 3-
1-
2-
1
1
Ethyl acetate
4
M
1
1
i
1
1
1
1
Pyrrolidine
8
M
0
. 0
0
0
0
0
0
2-Pcntanone
6
M
1
1-
1
2
3
1
1
3-Pentancne
6
M
1
0
1
1
1
1
1
Ethyl acrylate
4
M
1
1
1
1
X
1
1
n-Propyl acetate
4
M
1
1
1
1
0
1
1
Of-Methy 1 butyronitrile
7
M
1
1
0
1
1-
1
1-
m-Xylene
9
M
0
1
1-
1
1
1-
1
p-Xylene
9
M
0
0
0
0
0
0
0
Di-n-butyl ether
5
M
0
0
0
0
0
0
0
n-Butyl acrylate
4
N
1
p
1
1
1
1
1
in-Ethyl toluene
9
M
1
1-
2-
1
2
1
1
g-Ethyltoluene
9
M
1
0
0
1
0
1-
1
c-Cresol
15
M
1
1-
1-
1
1
1-
1-
m-Cresol
15
M
0
0
0
0
0
0
0
Interpretation by an experienced person.
lRTI Mass Spectral Search System.
c
Fourier Transformed Mass Spectral Search.
"htiss spectral search software on Incos Data System
(Finn if; .in Corp. ) .
No Reindfleisch deconvolution pretreatment.
^Reindfleirch deconvolution pretreatment of
data prior to search.
6
M = medium, L = low, H = high.
-------
Table A2. CHEMICALS IDENTIFIED IN MIXTURE NO. 2
MSSSb MSFSC Incosd
Chemical Group Level Manual3 NDC ND D ND
Acrolein
3
Hg
0
0
0
0
0
0
0
Acetonit rile
7
L
0
0
0
0
0
0
0
2-Methylfuran
5
K
1
1-
1-
]-
1-
1
1
Ethyl acetate
U
L
1
1
1
1
1
1
1
Pyrrolid ine
8
H
0
0
0
0
0
0
0
2-Pentanone
6
L
1
. 1-
1
1
0
1
2
3-Pentanone
6
H
1
0
1
1
1
1
1
Ethyl acrylate
4
L
0
0
1
0
1
1
1
n-Propyl acetate
A
H
1
1
1
1
1
1
1
a-Mcthylbutyronitrile
7
L
0
0
0
0
0
1
0
m-Xylene
9
H
1
1
1
1
1
1-
1-
g-Xvlene
9
T,
0
0
0
0
0
0
0
Di-n-butyl ether
5
H
0
0
0
0
0
0
0
n-Butyl acrylate
4
L
1
1
1
1
1
1
1
m-Ethyltoluene
9
H
1
1
1-
1
1-
1
1-
p-Ethyltoluene
9
L
0
1-
0
0
0
0
0
£-Cresol
• 15
H
1
1
1
1
1
1-
1-
m-Cresol
15
L
0
1-
0
0
0
0
0
I)
Interpretation by an experienced person.
P.TI Mass Spectral Search System.
c
Fourier Transformed Mass Spectral Search.
j
Mass spectral search software on Incos -Data System
(Fi nni g.m Corp.).
"No Reindfleisch deconvolution pretreatment.
^Reindfleisch deconvolution pretreatment of
data prior to search.
g
M = medium, L = low, H = high.
-------
Table A3. CHEMICALS IDENTIFIED IN MIXTURE NO. 3
MSSSb
MSFS
c
Incos
d
Chemical
Group
Level
Manual3
NDe
Df
ND
D
ND
D
Acrolci n
3
L8
0
0
0
0
0
0
0
Acetonitrile
7
H
0
0
0
0
0
0
0
2-Methylfuran
5
L
1
1-
1-
1-
5-
1
1
Ethyl acetate
4
H
1
1
1
1
1
1
1
Pyrrolidine
8
L
0
0
0
0
0
0
0
2-Pcritanone
6
H
1
3
1
3
3
1
1
3-Pentanone
6
L
1
1
1
1
1
1
1
Ethyl acrylate
4
H
1
1
1
1
1
1
1
n-i'ropyl acetate
4
L
1
1
1
1
1
1
1
cf-Mcthyl but yronit rile
7
H
1
1
1
1
1
1
1
m-Xylene
9
L
1
1
1
1
1-
1-
1-
£)-X'y 1 cne
9
11
0
0
0
0
0
0
0
Di-n-butyl ether
5
L
0
0
0
0
0
0
0
n-Bulyl acrylate
4
H
1
1
1
1
1
1
1
m-Ethy]toluene
9
L
1
1-
2-
1
1
0
2-
£-Ethyltoluene
9
H
1
1
2-
1-
0
1-
1
£-Crcsol
15
L
1
1-
1-
1
1
1-
1-
m-Cresol
15
H
1
0
5-
0
0
0
0
'^Interpretation by an experienced person.
kfiTI Mass Spectral Search System.
'Fourier Transformed Mass Spectral Search.
^Nass spectral search software on Incos Data System
(Finni gan Corp.).
£
No Reindfleisch deconvolution pretreatment
^Reindfleisch deconvolution pretreatment of
data prior to search.
8
M = medium, L = low, H = high.
-------
Table A4. CHEMICALS IDENTIFIED IN MIXTURE NO. 4
MSSSb MSFSC Incosd
Chemical Group Level Manual3 ND6 D^ ND D ND
Propionaldchyde
3
M8
0
0
0
0
0
Acetone
6
M .
1
3
1
3
5
Methylene chloride
10
M
1
1
1
0
1
t-BuLanol
1
M
0
1
1
1
1
2-Methylfuran
5
M
1
0
1-
1-
1-
Per f luoroben/eric:
11
M
1
1
1
1
1
Peri'luorotoluene
11
M
1
0
1
1
1
1,2-Dichloroethane
10
H
0
1
1
1
1
Benzene
9
H
1
1
1
1
1
Thiophene
13
M
1
1
1
4
0
2-Feni.cnone
6
M
1
4
2
2
2
Acetic acid
14
M
0
0
0
0
0
Methyl inethyacrylate
4
M
1
1
2
0
0
n-Hoptane
1
M
0
2
1
0
3-
Pi peridine
8
M
0
0*
0
0
0
Pyridi ne
8
M
1
1
1
1
1
Toluene
9
M
1
1
1
1
1
2-Metnylthiophene
13
V*
il
1
1
1
0
1
Butyl acetate
4
M
1
1
1
0
1
n-Octane
1
M
0
1
1
0
0
Si.y rene
9
M
1
1
1
1
1
Heptaldehyde
3
M
0
1
1
1
1-
(continued)
-------
Table A4 (cont'd.)
MSSSb MSFSC Incosd
Chemical Group Level Manual3 ND6 ND D ND
m-Ethvlt olnene
9
M
1
1-
1
1
Bonzonitrjle
7
M
1
1
1
1
1 ,3 . 5-Tr LmethyIbenzene
9
M
1
1
1-
0
Butyl methacrylate
4
M
1
2
0
0
£-Di chlorobenzene
11
M
1
1-
1-
1
n-l)ecane
1
M
1
0
0
0
Ni trobenzone
8
M
1
1
1
1
g-Tolua]Jehyde
3
M
0
0
1
2-MethyLbenzofuran
5
M
1
1
1
1
n-lindecane
1
M
1
1
0
0
N
-------
Table A5. CHEMICALS IDENTIFIED IN MIXTURE NO. 5
MSSSb
MSFS
c
Incos^
Chemical
Group
Level
Manual3
NDe
Df
ND
D
ND D
Propiona idehyde
3
H8
0
5
2
1
1
1 1
Acetone
6
L
0
0
0
0
0
1 0
Methylene chloride
10
H
1
1
1
0
1 1
l-Iiut i-IlO 1
2
L
0
0
3
0
1
1 1
2-Nethylfuran
5
L
1
0
0
0
1-
1 0
Perflooroheazene
11
H
1
1
1
1
1
1 1
Perfluorotoluene
11
H
1
0
1
1
1
1 1
1 ,2-Dictiloroethane
10
L
0
0
1
0
1
1 i
Benzene
9
L
1
1
i
1
2
1 1
Th iophene
13
H
1
1
1
5
0
1 1
2-Pentanone
6
H
1
3
4
3
3
1 1
Acetic Acid
14
L
0
0
0
0
0
0 0
Methyl iT.ethyacryJ.ate
4
H
1
1
1
0
0
1 1
ii-i!ept.iric
1
L
0
0
0
0
0
0 2
Piperidine
8
H
0
0
0
0
0
0 0
Pyridi ne
3
L
0
0
0
0
0
1 0
To luei«e
9
L
1
1
1
1
2
1 1
2-Met!iy L th iophene
13
H
1
1
1-
1
1
1 1
Butyl acetate
4
11
1
1
1
1
1
1 1
n-Octane
1
L
0
1
1-
0
0
5 ' 0
Styrcne
9
H
1
1
1
1
1
1 1
(continued)
-------
Table A5 (cont'd.)
MSSSb
MSFS
c
r d
Incos
Chemical
Croup
Level
Manual3 NDe Df
ND
D
ND D
Heptaldehyde
3
L
0 1 1
1
1-
0 1
m-Ethyltoluene
9
H
1 1 2-
1-
1-
1 0
Benzonitrile
7
L
1 0 1
1
1
1 0
1,3,5-Trinethylbenzene
9
H
1 1 1 -
1-
1-
1 1
Butyl methaTylate
4
L
0
0
1 1
£-Dichlorobenzerie
11
H
1 1- 1-
1-
1-
1 1
n-Decane
1
L
1 1- J
0
0
1 1
Nitrobenzene
8
L
0
0
1 0
£>-Toiualdehyde
12
H
1 1 1
1
1-
1 1
2-Methylbenzofuran
5
I!
1 1 1
1
1-
1 1
n-Undecane
1
L
1 1 i
0
0
1 1
Naphtha] etic
9
H
1 2 2
0
2
1 1
l-Benzothiophene
13
L
1 1 1
1
1
1 1
n-Dodecane
1
H
1 1 1
0
0
1 1
2-Benzothi azole
13
L
1 0 0
•
2
2
1 1
Hexachloro-1,3-butadiene
10
L
1. 1 1
0
1
1 1
o-Chloronitrobenzene
31
h
1 1
0
1
1 1
interpretation by an experienced person.
^FiTl M.iss Spectral Search System,
c
Fouirer Tiansformed Mass Spectral Search.
i!
Mass spectral search software on Incos Data System
C'ip.ii j gan Corp. ) .
Q
No Roindfieisch deconvolution pretrcatment.
^Reindfleisch deconvolution pretreatment of
data pri
-------
Table A6. CHEMICALS IDENTIFIED IN MIXTURE NO. 6
KSSSb
MSFS
c
Incos
d
Chemical
Group
Level
Manual3
NDe
Df
ND
D
ND
D
Propionaldehyde
3
L8
0
0
0
0
0
0
0
Acetone
6
H
1
3
1
5
5
1
1
Methylene chloride
1C
L
1
1
1
1
0
1
1
t-Butanol
2
H
0
1
1
1
3
1
1
2-Methylfuran
5
H
1
1-
1-
1-
1-
1
1
Perfluorobenzene
11
L
0
0
1
0
1
1
1
Perfluorotoluene
11
L
0
0
1
0
0
1
1
1,2-Dichloroethane
10
H
1
1
1
1
1
1
1
Benzene
9
H
1
1
1
1
1
1
1
Thiophene
13
L
1
1
2
3
0
1
]
2-Pentanone
6
L
1
2
1
1
2
1
1
Acetic acid
14
H
0
0
0
0
0
0
0
Methyl rrethyacrylate
4
L
0
0
0
0
0
0
0
n-Heptane
1
H
1
1
1
0
3-
1
1
Piperidine
8
L
0
0
0
0
0
0
0
Pyridine
8
M
1
1.
1
0
0
1
1
Toluene
9
H
1
1
1
1
1
1
1
2-Methylthiophene
13
L
1
0
1-
1-
1
1
1
Butyl acetate
4
L
0
0
1
1
1
0
1
n-Octane
1
M
1
1
1
0
3-
1
1
Styrene
9
L
1
1
1
1
1
1
1
(continued)
-------
Table A6 (cont'd.)
MSSSb
MSFS
c
Incos**
Chemical
Group
Level
Manual3
NDe
Df
ND
D
ND D
Heptaldehyde
3
H
1
1
1
1-
1-
1 1
m-Ethyltoluene
9
L
0
0
1-
1-
1-
1- 1-
Benzonitrile
7
II
1
1
1
1
1
1 1
1,3,5-Trimethylbenzene
9
L
1
1-
1-
1-
1-
1 1
Butyl methacrylate
4
H
1
2
2
0
0
1 1
jj-DirMorobenzene
11
L
1
1-
1-
1-
1-
1 1-
n-Decane
1
H
1
1
1
0
0
1 1
Nitrobenzene
8
H
1
1
1
1
1
1 1
£-Tolualdehyde
12
L
0
0
0
0
2-Methylbenzofuran
13
L
1
1
1
1
1
1 1
n-Undecane
1
H
1-
1-
0
0
1 1
Naphthalene
9
L
1
2
2
1
1
1 2
1-Benzothiophene
i3
H
1
1
1
1
1
1 1
n-Dodecane
1
L
0
0
0
0
1 0
2-Rpnzothiazole
13
H
1
2
2
1
1
1 1
Hexachloro-1,3-butadiene
10
H
1
1
1
1
1
1 1
o-Chloronitrobenzene
11
L
0
0
0
0
0
0 0
interpretation by an experienced person.
^RTI Mass Spectral Search System.
c
Fourior Transformed Mass Spectral Search.
^Mass spectral search software on Incos Data System
(Finnigan Corp. ) .
0
No Reindfleisch deconvolution pretreatment.
^Reindfleisch deconvolution pretreatment of
data prior to search.
g
M = medium, L = low, H = high.
-------
T.-iblc A 7. CHEMICALS IDENTIFIED IN MIXTURE NO. 7
MSSSb
MSFS
c
Incos
d
Chemical
Group
Level
Manual3
NDe
Df
ND
D
ND
D
Acetoniliile
7
MS
0
0
0
0
0
0
0
Propionaldchyde
3
M
0
0
0
0
0
0
0
Acetone
6
M
1
0
1
0
1
1
1
Vinylidene chloride
10
M
1-
1-
1-
1-
1
1
Methylene chloride
10
M
1
1
1
3
0
1
1
t-Butanol
2
M
1
1
1
0
1
1
2-Methylfjran
5
M
1
2-
1-
1-
1
1
Pfrfluorofcenzene
11
M
1
1
1
1
1
1
1
n-llexane
1
M
1
0
0
0
0
Perfluorotoluene
11
M .
1
1
1
1
1
1
1
1,2-Dichloroethane
10
H
1
1
1
1
1
1
1
1,1,1-Trichloroethnne
10
M
1
1
1
1
1
1
Benzene
9
H
1
1
1
1
1
1
1
Thiopherie
13
M
1
1
1
5
0
1
1
2-Pentanone
6
M
1
1
1
2
3
0
0
Acetic acid
14
M
0
0
0
0
1,2-Dichloropropane
10
M
1
1-
1-
1
1
1
1
Methyl methacrylate
4
M
0
0
0
0
n-Heptane
1
M
1
1
1
0
0
1
1
n-Propyl acetate
14
M
1
1
1
1
1
0
1
(continued)
-------
Chemical
Group
Piperidine
8
PyL idine
8
Toluene
9
2-Methy! thiop'nene
13
n-Bulyl acetnle
4
n-Octane
1
Tetrachloroethylene
10
Slyrene
9
n-Heptaldehyde
3
o-Xylcne
9
m-Ethyltoluene
9
Renzonitrile
7
g-'D thy 1 toluene
9
1,3,5-T riinethylbenzene
9
Butyl methacrylate
4
Phenol
15
£-Dichlorobenzene
11
n-Decane
1
m-Cresol
15
Nitrobenzene
n
O
g-Tolualdehyde
12
Table A7 (cont'd.)
MSSSb MSFSC Incosd
Level Manual3 NDe Df ND D ND D
M 0 000000
M 1 111112
M 1 111111
M 1 11-110 1
M 1 111111
M 0 110 0 12
M 1 1 11111
M 1 11110 1
H 0 1 0 0 0 1 0
M 1 1-1- 1- 1- 1 1
M 1 1- 4- 2-0 1-1
M 1 10 10 10
M 1 1-4-2-000
M 0 1- 2-1-1-1 1
M 1 2 10 0 11
«
M 1 111111
M 1 1-1-1-1-11
M 1 110 0 11
M 1 1 1-1-1-11
M 1 11110 1
M 0 0 2 0 1 1 0
(continued)
-------
Table A7 (cont'd.)
MSSSb
MSFS
c
T d
Incos
Chemical
Group
Level
Manual3
NDe
Df
ND
D
ND D
2-Metiiylhenzofuran
5
M
1
1
1
1
1
1 1
n-Undecane
1
M
1
2
1-
0
0
1 2
Naphthalene
9
M
1
1
2
2
1
1 1
1-Benzothiophene
13
M
1
1
1
1
1
1 1
n-Dodecane
1
M
1
1
1
0
0
1 1
2-Bnnzothiazole
13
M
1
0
0
1
0
1 0
Hexachlcro-1,3-butadiene
10
M
1
1
1
1
1
1 1
o-Chloroni trobenzcne
11
M
1
0
0
0
0
0 0
Quinoline
8
M
0
0
0
0
0
0 0
interpretation by an experienced person.
^RTI Mass Spectral Search System.
c
Fourier Transformed Mass Spectral Search.
^Mass spectral search software on Incos Data System
(Finnigan Corp.).
Q
No Reindfleisch deconvolution pretreatment.
^Reindfleisch deconvolution pretreatment of
data prior to search.
g
M = medium, L = low, H = high.
-------
Table A8. CHEMICALS IDENTIFIED IN MIXTURE NO. 8
MSSSb
MSFS
c
Incos^
Chemical
Group
Level
Manual3
NDe
Df
ND
D
ND D
Acetonitrile
7
I.g
0
0
0
0
0
0 0
Propionaldehyde
3
H
0
C
0
0
0
0 2
Acetone
6
L
1
3
0
0
0
1 0
Vinylidene chloride
10
L
1
1
1-
1-
1-
1 1
Methylene chloride
10
H
1
1
1
1
1
1 1
t-Butanol
2
L
1
1
1
1
1 1
2-Nethylfuran
5
L
1
1-
1-
1-
1-
1 1
Perf]uorobenzene
11
K
1
0
0
0
1 0
n-Hex.ine
1
L
1
1
1
1
1
1 1
Perfluorotoluene
11
H
1
1
1
0
0
1 1
1,2-Dichloroethane
10
L
1
1
1
1
1 1
i,l, 1-Trichloroet.hane
10
L
1
2
1
2
1
1 1
Benzene
9
L
1
1
A
1
1 1
Thi opliene
13
H
1
1
1
2
4
1 1
2-Pentanone
6
H
1
3
1
2
3
1 1
Acetic acid
i4
T
0
0
0
1 1
1,2-Dichloropropine
10
L
1
1-
1
1
1
1 1
Methyl m':th;icry 1 ate
4
11
0
0
0
n-lleptnne
1
L
1
1
1
0
0
1 1
n-Pronyl acetate
14
L
0
1
1
1
1
1 1
(continued)
-------
Chemical
Group
Pipcridine 8
Pyridine 8
Toluene 9
2-Ncthy1th'ophene 13
n-Butyl acetate 4
n-Octane 1
Telrnch]oroethylene 10
Sty reiie 9
n-Heplaldehyde 3
o-Xylene 9
in-Kthyltoluene 9
Bcn/.onitri le 7
g-lithyllol uene 9
1,3,j-Trimethylbenzene 1
n-Butyl methacrylate A
Phenol 15
g-Dichloroben?.ene 11
n-Decane 1
m-Cresol 15
Nitrobenzene 8
j)-Tolualdchyde 12
Table A8 (cont'd.)
MSSS
MSFS
Incos
evel
Manual3
NDe
Df
ND
D
H
0
0
0
0
0
I.
1
1
4
1
0
L
1
1
1
1
1
H
1
1
1-
1-
1
H
1
1
1
1
1
L
1
1
1
0
L
1
1
1
1
1
H
1
1
1
1
1
L
1
1
1
5
L
1
1-
1 -
1-
11
1
1-
0
2-
L
1
1
1
1
1
L
0
0
H
1
1-
1-
1-
1-
L
1
2
0
L
1
1
1
0
H
1
1-
1-
1-
1-
L
1
1
1
0
L
1
0
0
1-
0
L
1
1
1
1
1
H
0
0
0
0
0
ND
(continued)
-------
Tabic A8 (cont'd.)
MSSSb
MSFS
c
Incos
d
Chemical
Group
Level
Manual2
NDe
Df
ND
D
ND
D
2-Methylbenzofuran
5
11
1
1
1
1
1
1
1
n-Undecane
1
L
1
1
2
0
0
1
1
Naphthalene
9
11
1
1
1
2
1
1
1
1- Benzolhiophene
13
L
1
1
1-
1
1
1
1
n-Dodccane
1
H
0
0
0
0
0
0
0
2-Benzothiazole
13
L
1
2
2
1
c
1
1
Hexacliloro - 1 ,3-but ad iene
10
L
1
1
1
1
1
1
1
o-Chloronitrobenzene
11
K
0
0
0
0
0
1
1
Qu i noline
8
L
0
0
0
0
0
0
0
Interpretation by an experienced persor..
RTI Mass Spectral Search System.
^Fourier Transformed Mass Spectral Search.
i
Mass spectral search software on Incos Data System
(Finriigan Corp.).
"No Reindileisch deconvolution pretreatmei
^Reindfleisch deconvolution pretreatment <
data prior to search.
M = medium, L = low, H = high.
-------
Table A9. CHEMICALS IDENTIFIED IN MIXTURE NO. 9
MSSSb MSFSC Incosd
Chemical Group Level Manual3 NDe D^ ND D ND D*1
Acetonitrile
7
H8
0
0
0
0
0
0
PropionaIdehyde
3
L
0
0
0
0
0
0
Acetone
6
L
0
0
0
0
0
0
Vinylidctie chloride
10
H
1
1-
1
1-
1-
Methylene chloride
10
L
1
1
1
0
0
t-Butanol
2
L
1
0
1
0
0
2-Methylfuran
5
L
1
1-
1-
1-
1-
Perfluorobenzene
11
L
0
0
0
n-IIexane
1
H
1
1
1
5
1
Perfluorotoluene
11
L
1
0
1
0
0
1,2-Dichloroethane
10
L
1
1
1
1
1
1,1,1-Tricliloroethanc
10
11
1
1
1
1
1
Bcnzei.e
9
H
1
1
1
1
1
Thiophene
13
L
1
1
1
4
0
2-Pent anone
6
L
1
4
1
3
2
Acetic acid
14.
L
0
0
0
1,2-Dichloropropane
10
11
1
1-
1
0
Methyl mcthacrylate
4
L
1
2
0
0
n-Heptane
1
L
1
2
1
0
0
0
n-Propyl acetate
4
H
1
1
1
1
1
1
Piperdine
8
L
0
0
0
0
0
0
(continued)
-------
Chemical
Group
Pyridine 8
Toluene 9
2-Methylthiophene 13
n-Butyl acetate 4
n-Octane 1
Tetrachloroethylene 10
Styrene 9
n-Hcptaldchyde 3
o-Xylene 9
m-Ethyltolucne 9
Benzonitrile 7
ji-F.tiiyltoluene 9
1,3,5-Triir.othylbenzene 9
n-Butyl methacrylate 4
Phenol 15
g-Dichlorobenzene 11
^-Decane 1
'rc-Cresol 15
Nitrobenzene 8
p-Tolualdehyde 12
2-Methylbenzofuran 5
n-Undccme I
Table A9 (cont'd.)
MSSS
MSFS
Incos
Level
Manual3
NDe
Df
ND
D
H
0
0
0
0
0
11
1
1
1
1
1
L
1
1
1
1-
1
L
2
1
1
1
L
0
0
0
0
H
1
1
1
1
1
L
1
1
1
1
1
L
0
0
0
0
H
1
1-
1-
1-
1
1
1-
1
2
1
L
0
1
0
1
H
1
3-
1
0
1
L
1
1-
0
0
0
L
1
2
0
0
H
1
1
5
1
1
L
1
1-
1-
1-
H
1
0
0
0
H
1
1
1
1-
1-
L
1
0
4
0
0
L
1
0
2
0
2-
L
1
1
1
]
1
H
1
1
1
0
0
ND
(continued)
-------
Table A9 (cont'd.)
MSSSb
MSKS
c
T <•
Incos
Chemical
Group
Level
Manual3
rae
Df
ND
D
ND Dh
Naphthalene
9
L.
1
1
1
1
2
1
1-Henzothiophene
13
II
1
1
1
1
1
1
n-Dodecane
1
L
1
1
1
0
0
1
2-Benzothiazole
13
H
1
0
2
1
0
1
Hexactilc.ro-1,3-butadiene
10
L
1
1
1
1
1
1
o-Chloronitrobenzenc
11
L
0
0
1-
0
1-
1
Quinoli ne
8
H
1
1
1-
0
2
1
interpretation by an experienced person.
^RTI Mass Spectral Search System,
c
Fourier Transformed Mass Spectral Search.
^Mass spectral search software on Incos Data System
(Finnigan Corp.).
0
No Reindfleisch deconvolution pretreatment.
^Reindfleisch deconvolution pretreatment of
d-'ita prior to search.
g
H = medium, L = j.ow, H = high.
^Cata failed to pass through deconvolution.
-------
Table A10. CHEMICALS IDENTIFIED IN MIXTURE NO. 10
MSSSb MSFSC Incosd
Chemical Group Level Manual3 ND8 ND D ND
Acrolein
3
M8
0
0
0
0
0
0
0
Acet.onitrile
7
M
0
0
0
0
0
0
0
Propionaldchyde
3
M
0
0
0
0
0
0
0
Acetone
6
M
1
0
0
0
0
1
0
Acrylonitrile
7
M
0
0
0
0
0
0
1
Vinylidene chloride
10
M
1
1-
1-
1-
1-
1
1
Methylene chloride
10
M
1
1
1
0
0
1
1
t-Butanol
2
M
1
4
1
5
0
1
1
2-Methylfuran
5
M
2-
1-
1-
1-
1
1
Perfluorobenzene
11
M
1
1
1
1
1
1
n-Hexane
1
M
3
0
0
1
1
Ethyl acetate
4
M
1
1
1
1
1
1
1
Perf Luorotoluene
11
M
1
1
1
0
1
1
1
1,2-Dichloroethane
10
H
1
1
1
1
1
1
1,1,1-Trichloroethane
10
M
1
1
1
1
1
1
1
Benzene
9
H
1
1
1
1
1
1
1
Thiopliene
13
M
1
1
1
5
0
1
1
Pyrrolidi nc
8
M
0
0
0
1
2- Pcntanone
6
M
1
5
1
3
3
1
1
Acetic acid
14
M
0
0
0
1
0
1 ,2-Dichloropropane
10
M
1
4-
1
1
1
1
1
(continued)
-------
Table A10 (cont'd.)
MSSSb
MSFS
c
Incos^
Chemical
Group
Level
Manual3
c £
ND D
ND
D
ND D
Methyl mcthacrylate
4
M
1
0 2
0
0
1 1-
n-liept •'.lie
1
M
1
1 1
0
0
1 1
n-Propyi acetate
4
M
1
1 1
1
1
1 1
a-Nethylbutyronitril^
7
M
0
0 0
0
0
1 0
Pi peri dine
8
M
0
0 0
0
0
0 0
Pvridi ne
8
M
1
1 1
1
1
1 1
Toluene
9
M
1
1 1
1
1
1 1
2-Mettiyl thiophene
13
M
1
1 1-
1
1
1- 1-
Butyl acetate
4
M
0
1 1
1
1
0 1
n-Octane
1
M
0
2 1
0
1
1 4
Tetrachloroethyl-ene
10
M
1
1 1
1
1
1 1
n-Butyl acrylate
4
M
1
1 1
0
1
0 0
Styrenc
9
M
1
1 1
1
1
1 1
n-Hept3ldehyde
3
M
0
1 1
0
0
0 3
o-Xy1ene
9
M
1
1- 1-
1-
1-
1- 1
m-Ethy1toluene
9
M
1
1- 3
1
2
0 0
Benzonitrile
7
M
1
0 1
0
J
1 1
g-F,thyltoluene
9
M
1
1- 3-
0
0
1 1
1,3,5-Trimethylbenzene
9
M
0
i- 1-
1-
1-
1 1
Butyl methacrylate
4
M
1
1 2
0
0
1 1
Phenol
15
M
1
1 2
0
0
1 1
(continued)
-------
Table A10 (cont'd.)
MSSSb
MSFS
c
Incos
d
Chemical
Group
Level
Manual3
NDC
Df
ND
D
ND
D
g-Dichlorobenzene
11
M
1
1-
1-
1-
1-
1
1
n-Decane
1
M
1
1
1
0
0
1
1
£-Cresol
15
M
1
1
1
1
1
1-
m-Cresol
15
M
0
0
0
1-
0
1
1
Nitrobenzene
8
M
1
0
0
0
0
1
0
^-Tolualdehyde
12
M
0
0
1-
0
0
1
1
2-Methylbenzofuran
5
M
1
1
1
1
1
1
0
n-Undecane
1
M
1
1
1
0
0
1
1
Naphthalene
9
M
1
1
1
1
1
1
1
1-Benzothiophene
13
I«
1
1
1
1
1
1
1
ii-Uodtjcane
1
M
1
1
1
0
0
1
2-Brnzothi azoic
13
M
1
0
0
1
1
1
0
llcxachloro -1,3-butadiene
10
M
1
1
1
1
1
1
1
o-Chloronitrobenzene
11
M
0
0
0
0
0
0
0
Quinoline
8
M
0
0
0
0
0
2
0
interpretation by an experienced person.
^RTI Mass Spectral Search System.
Q
Fourier Transformed Mass Spectral Search.
dMass spectral search software on Incos Data System
(Finnigan Corp.).
g
No Reindfleisch deconvolution pretreatment.
^Reindfleisch deconvolution pretreatment of
data prior to search.
g
M = medium, L = lew, H = high.
-------
Table All. CHEMICALS IDENTIFIED IN MIXTURE NO. 11
MSSSb
MSFS
c
Incos^
Chemical
Group
Level
Manual3
ND6
Df
ND
D
ND D
Acrolein
3
H8
0
0
1
0
1
0 1
Acetonitrile
7
L
0
0
1-
0
1-
0 0
Propionaldehyde
3
L
0
0
0
0
0
0 0
Acetone
6
L
1
0
0
4
0
1 1
Acrylonitrile
7
11
1
1
1
1
1
1 1
Vinylidene chloride
10
L
1
0
0
0
G
1 0
Methylene chloride
10
L
1
1
1
1
0
1 1
t-Butanol
2
L
1
0
1
1
2
1 1
2-Mcthylfnran
5
T
1
1-
1-
0
2-
1 2
Perfluorobenzcne
11
L
1
0
G
0
0
0 0
n-Hexane
1
L
1
1
1-
1
1
1 1
Ethyl acetate
4
H
1
1
i~
0
1
1 1
Perfluorotoluene
11
L
1
?
1
1
1
1 1
1,2-Dj chloroethane
10
L
1
1
1
1
1
0 1
1,1,1-Trichloroethane
10
L
1
2
1
1
1
1 1
Benzene
9
L
1
2
1
1
1
1 1
Thioph^ne
13
L
1
1
1
5
0
1 1
Pyrroli dine
8
H
0
0
0
0
0 0
2-Pentanonj
6
L
1
3
1
3
2
1 1
Acetic acid
14
L
0
0
0
0
0 0
] ,2-Dichloropropane
10
L
1
1
0
1
1
1 1
Methyl methacrylate
4
L
0
1
2
0
0
0 1
(continued)
-------
Table All (cont'd.)
MSSS1
MSFS
c
Incos
d
Chemical
Group
Level
Manual3
ND6
Df
ND
D
ND
D
n-Heptane
1
L
0
1
2-
1
0
1
0
ri-Propyl acetate
4
L
0
1
1
0
0
1
1
u-Methylbutyronitrile
7
H
0
1
1
1
1
1
1
Piperidine
8
L
0
0
0
0
0
0
0
Pyridine
8
L
0
0
0
0
0
0
0
Toluene
9
L
1
1
1
1
1
1
1
2-Methy 1Lhiophene
13
L
1
1-
1-
1
1
1-
1
n-Butyl acetate
4
L
1
1
1
1
1
1
1
n-Octane
1
L
2
1
0
0
0
1
Tetrachloroethylene
10
L
1
1
1
1
1
0
1
n-Butyl acrylate
4
H
1
1
1
1
1
1
1
Styrene
9
L
1
1
1
1
1
1
1
n-Keptaldehyde
3
L
0
0
0
0
0
1
o-Xylene
9
L
1
0
1-
0
0
1-
0
m-Ethyltoluene
9
L
1
4
3
3
2
1
0
Benzoriitrile
7
L
1
1
1
4
1
5
1
j>-E thy 1 toluene
9
L
1
2
2
0
0
0
0
1 ,3I5-Triniethylbenz*»ne
9
L
1-
1-
0
1-
1
1-
Butyl methacrylate
4
L
1
2-
0
0
0
1
1
Phenol
15
L
1
1
0
0
0
1
0
£-Dichlorobenzene
11
L
1
1-
1-
0
1-
1
1
(continued)
-------
Table All (cont'd.)
MSSSb
MSFS
c
Incos^
Chemical
Group
Level
Manual3 NDe
Df
ND
D
ND D
n-De'cane
1
L
1 1
1
0
0
1 1
£-Cresol
15
H
1 1
1
1-
0
0 0
m-Cresol
15
L
0
0
0
1 1
Ni trobenzene
8
L
1 1
1
1
1
1 3
£-Tolua1dehyde
12
L
1 0
0
0
0
1 0
2-Methylbenzofuran
5
L
1 1
1
1
1
1 1
n-Undecar.e
1
L
1 1
1
0
0
1 0
Naphthalene
9
L
1 2
1
1
1
0 1
1-Bonzoth iopher.e
13
L
1 1
1
1
1
1 1
n-Dcdecane
1
L
1
1
0
0
1 1
2-Benzothiazole
13
L
1 0
2
1
2
2 3
Hexachloro-1,3-butadiene
TO
L
1 1
1
1
1
1 0
o-Chloronitrobenzer.e
11
L
1 0
\-
0
1-
1 1
Quinoli ne
8
L
0 0
0
0
0
3 0
Interpretation by an experienced person.
""rTI Mass Spectral *>earch System.
cT.
Fourier Transformed Mass Spectral Search.
1
Mass spectral search software on Incos Data System
(TinniRan Corp.).
Q
No Reindfleisch deconvolution pretreatment
^Reindfleisch deconvolution pretreatment of
data prior to search.
FS
M = medium, L = low, H = high.
-------
Table A12. CHEMICALS IDENTIFIED IN MIXTURE NO. 12
MSSSb
MSFS
c
Incos^
Chemical
Group
Level
Manual3
NDe
Df
ND
D
ND D
Acrolein
3
L8
0
0
0
0
0
0 1
^cetonitrile
7
L
0
0
0
0
0
0 0
Propior.aldehyde
o
O
HS
0
3
3
1
1
1 1
Acetone
6
L
0
0
0
0
0
0 0
Acrylonitrile
"T
/
L
0
1
1
0
0
0 0
Vinylide.ne chloride
10
L
1
1-
1-
1-
1-
1 1
Methylene chloride
10
HS
1
1
1
1
1
1 1
t-But.anol
2
L
0
1
1
0
0
1 1
2-Methylfuran
5
L
0
1-
1-
0
0
1 i
Perfluorobenzene
11
HS
1
1
1
1
1
1 1
n-Hexane
1
L
0
0
0
0
0 0
Ethyl acetate
4
L
0
1
1
1
1
1 1
Perf1uorotoluene
11
HS
1
1
1
1
1
1 1
1,2-Dicliloroethane
10
L
0
4
1
0
0
1 1
1,1,1-Trichloroethane
10
L
0
0
0
c
1 0
Benzene
9
L
1
1
1
0
2
1 1
Thiophene
13
HS
1
1
1
1
1
1 1
Pyrrolidine
8
L
0
0
0
0
0
0 0
2-Pentanone
6
HS
1
0
0
0
3
1 1
Acetic acid
14
L
1
0
0
0
0
0 0
1,2-Dichloropropane
10
L
1
1-
1-
1
1
1 1
(continued)
-------
Table A12 (cont'd.)
MSSSb
MSFS
c
Incos
d
Chemical
Group
Level
Manual3
NDe
Df
ND
D
ND .
D
Methyl methacrylate
4
US
0
1
1
0
5
1
1
n-Heptane
1
L
0
0
0
0
0
0
0
n-Propyl acetate
4
L
1
1
1
0
0
1
1
a-Methylbutyronitrile
7
L
0
2
2
0
0
0
1
Piperidi ne
8
IIS
0
0
0
0
0
0
0
Pyridine
8
L
1
1
1
1
1
1
1
Toluene
9
L
0
0
0
0
0
1
1
2-Methylthiophene
13
HS
1
0
0
0
1
1
0
Butyl acetate
4
HS
1
1
1
1
1
0
2
n-Octane
1
L
1
0
0
0
0
2
l -
Tetrachloroethylene
10
L
0
1
1
0
0
0
1
n-Butyl acrylate
4
L
0
1
1
0
0
1
1
Styrone
9
HS
1
0
0
1
1
1
1
n-Heptaldehyde
3
L
0
0
2-
0
0
0
0
o-Xylene
9
L
1
1-
1-
1-
1-
1
1
m-Ethyltoluene
9
HS
1
0
0
0
0
1
0
Benzonitrile
7
L
0
1
1
4
0
1
0
y-Et hyltoluene
9
L
0
0
0
1
1
0
1
1,3,5-Trimethylbenzene
9
HS
1
0
0
1-
1-
1-
0
Butyl methacrylate
4
L
1
3
3
0
0
3
1
Phenol
15
L
1
1
0
1
1
1
0
(continued)
-------
Table A12 (cont'd.)
MSSSb MSFSC Incosd
Chemical Group Level Manual3 NDe ND D ND
£-Dichlorobenzene
11
HS
1
0
0
1-
1-
0
0
n-Decane
1
L
0
0
0
0
0
1
0
jj-Crcsol
15
L
1
1-
1-
1
1
1
1-
m-Cresol
15
L
0
0
0
0
1-
1
0
Nitrobenzene
8
L
0
0
0
0
0
1
0
£-Tolualdehyde
12
HS
1
0
0
1
1
1
0
2-Methylbenzofuran
5
HS
1
3
0
1
1
1
2
n-Undecane
1
L
0
0
0
0
0
1
0
Naphthalene
9
HS
1
5
5
2
2
0
1-Benzothiophene
13
L
1
1
1
1
1
1
1
n-Dodecane
1
HS
1
0
0
0
0
1
0
2-Benzot hiazo]e
13
L
0
2
2
3
0
1-
Ilexachloro-1,3-butadiene
10
L
1
1
1
1
1
1
1
o-Chloronit robenzene
11
HS
1
0
0
1-
1-
1
1
Qui noline
8
L
0
0
0
2
2
0
0
aInterpretation by an experienced person. eNo Reindfleisch deconvolution pretreatment.
^RTI Mass Spectral Search System. ^Reindfleisch deronvolutiou pretreatment of
data prior to search.
Fourier Transformed Mass Spectral Search. g
^Mass spectral search software on Incos Data System ^ medium, L - low, H - high, HS - highly
(Finnigan Corp.). saturated.
-------
Table A13. CHEMICALS IDENTIFIED IN MCXTURE NO. 13
MSSSb
MSFS
c
Incos
d
Chemical
Group
Level
Manual3
e
ND
Df
ND
D
ND
D
Acrolein
3
M8
0
0
0
0
3
0
0
Acetonitrile
7
M
0
0
0
0
0
0
0
Pro;)ion.'»1 dehyde
3
M
0
0
1
0
1
2
0
Ace tone
6
M
1
0
0
0
0
0
0
Ethanol
2
M
0
0
5
0
1
1
1
Acryloni trile
7
M
1
0
1
0
1
0
1
Vinylidene chloride
10
M
1
1-
1-
1-
1-
1
1
Methylene chloride
10
M
1
1
1
4
1
1
1
t-Butanol
2
M
1
1
1
1
1
1
1
2-Methylfuraw
5
M
1
2-
1-
1-
1-
1
1
Perfluorobenzene
11
M
1
1
1
1
1
1
1
n-Hexane
1
M
1
4
0
0
0
0
Ethyl acetate
4
M
1
0
0
0
0
1
0
Chloroform
10
M
1
1
1
2
0
1
1
Perfluorotoluene
11
M
1
1
1
0
1
1
1
1,2-Dichloroethane
10
H
1
1.
1
1
1
1
1
1,1,1-Tri chloroethane
10
M
1
2
1
1
1
1
1
Benzene
9
H
1
1
4
1
1
1
1
Thiophene
13
M
i
1
1
0
1
1
1
Pyrrolidine
8
M
0
0
0
3
0
0
0
2-pentanone
6
M
1
2
1
1
2
1
1
Acetic acid
14
M
0
0
0
0
0
0
0
(continued)
-------
Table A!3 (cont'd.)
MSSSb
MSFS
c
T d
Incos
Chemical
Group
Level
Manual3
C f
nd it
ND
D
ND D
1,2-Dichloropropane
10
M
1
l l
1
1
1 1
3-Pentanone
6
M
0
l l
1
1
1 1
Methyl methacrylste
4
M
1
1 2
3
0
1 1
n-Heptane
1
M
1
1 1
0
0
1 1
n-Propyl acetate
4
N
1
1 1
1
1
1 1
a-Methylbutyronitrile
7
M
0
0 1
4
1
1 1
Piperidine
8
M
0
0
0
Pyridine
8
M
1
1 1
1
1
1 1
Toluene
9
M
1
1 1
1
1
1 1
2-Methylthiophene
13
M
1
1 1-
1
1
1 1-
n-Butyl acetate
4
M
1
1 1
1
1
1 1
n-Octane
1
M
i
1 1
1-
0
1 1
Tetrachloroethylene
10
M
1
1 1
1
1
1 1
Di-n-butyl ether
5
M
0
1 1
2
3
1 0
n-Butyl acrylate
4
M
1
0
0
1 0
Styrene
9
M
1
1 1
1
1
1 1
n-Heptaldehyde
3
M
0
1 1
1-
0
0 1
o-Xylene
9
M
1
1- 1-
1-
1-
1 1
m-Ethyltolucne
9
M
1
1- 1
2
1
0 0
Benzonitrile
7
M
1
1 1
0
1
1 0
jr-Ethyltoluene
9
M
1
3- 1-
2-
1-
1 5
1,3,5-Trimethylbenzene
9
M
1
1- 0
1-
0
1 1
(continued)
-------
Table A13 (cont'd.)
NSSSb MSFSC Incosd
Chemical Group Level Manual3 ND6 D* ND D ND
Butyl methacrylate
4
M
1
2
4
0
0
Phenol
15
M
1
1
1
1
1
g-Dichiorobenzene
11
M
1
1-
1-
1-
1-
n-Dec.inc
1
M
1
1
1
0
0
g-Cresol
15
M
1
1-
1-
1-
1-
m-Crcso1
15
M
1-
0
1
0
Nitrobenzene
8
M
1
1
1
1
3
g-To J ua 1 dehyde
12
M
1
0
1
0
1-
2-MethyIbcnzofuran
13
H
1
1
1
1
1
n-Undecane
1
M
1
2
2
0
0
Naphtha Lene
9
n
1
1
2
2
2
1 -Benzoth i ophene
13
M
1
1
1
1
1
n-Dodecane
1
M
1
1
1
0
0
2-Benzothiazole
13
M
1
0
0
1
3
Hexachloro- 1,3-butadiene
10
M
1
1
1
1
1
o-Chloronitrobenzene
11
M
0
0
1-
0
0
Qui noline
8
M
1
2
3
3
3
aInterprctation by an experienced person.
''kTI Mass Spectra] Search System.
c
Fourier Transformed Mass Spectral Search.
''m.tss spectral search software on Incos Data System
(F'innigan Corp.).
£
No Reindfleisch deconvolution pretreatment
^Reindfleisch deconvolution pretreatment ol
data prior to search.
g
M = medium, L = low, H = high.
-------
Table A14. CHEMICALS IDENTIFIED IN MIXTURE NO. 14
MSSSb MSFSC Incosd
Chomic.il Group Level Manual3 NDC ND D ND
Acrolein
3
H8
0
0
1
0
1
1
1
Ace t or. i tr i le
7
L
0
0
0
0
0
0
0
Propiona ldeiiyde
3
L
0
0
0
0
0
0
0
AccLone
6
L
0
0
3
0
0
0
1
Ethnnol
2
L
0
0
0
0
0
5
0
Arry lonit rile
7
H
1
1
0
1
1
1
0
Viny1idene chloride
10
L
1
1
1
0
0
1
0
Methylene chloride
10
L
1
1
1
1
4
1
1
t-UllL.V.iOl
2
L
1
0
1
0
4
1
2-Methylfuran
5
L
1
1-
1
1-
1-
1
1
Perfluorobenzene
11
L
1
0
0
0
0
0
n-Hexano
1
L
0
1
0
5
1
1
Ethyl acetate
4
H
1
1
1
1
1
1
1
Cli 1 oroform
10
L
1
0
0
0
0
1
1
Perf1 norotoluene
11
L
1
0
0
0
0
1
1
1,2-Dichloroethane
10
L
1
1
1
1
1
1
4
1,1,1-Trichloroethane
10
L
1
i
1
1
1
1
1
Benzene
9
L
1
1
4
1
3
1
1
Thiophene
13
L
1
1
1
5
4
1
1
Pyrrc1idine
8
H
0
0
5
0
0
2-pentnnone
6
L
1
0
2
3
2
1
1
Acetic acid
14
L
1
1
1
1
1
1
1
(continued)
-------
Table Alb ^cont'd.;
NSSSb
MSFS
c
Incos
d
Chemical
Group
Level
Manual3 ND®
Df
ND
D
ND
D
1,2-Dichloropropane
10
L
1 1
2-
1
1
1
1
3-Pentanone
6
L
1 1
1
1
1
1
1
Methyl methacrylate
4
L
1 1
2
0
0
1
0
n-Heptane
1
L
1 1
1
1
0
1
1
n-Propyl acetate
4
L
1 1
1
1
0
1
1
a-Ncthylbutyronitrile
7
H
0 1
1
1
3
1
1
Piperidine
8
L
0 1
0
0
0
0
Pyridine
8
L
0 0
0
0
0
1
0
Toluene
9
L
1 1
1
1
1
1
1
2 -Nethylfhiophene
13
L
1 1
1-
1
1
1
n-Butyl acetate
4
L
1 1
1
1
1
1
1
u-Octane
1
L
1 1
1
0
0
1
1
Tetrachloroethylene
10
L
1 1
1
1
1
1
1
Di-n-butyl ether
5
L
0 1
1
2
3
0
n-Butyl acrylate
4
H
1 1
1
1
1
1
0
•Styrene
9
L
1 1
1
1
1
1
0
n-Heptaldehyde
3
L
0 0
0
0
0
0
o-Xylcne
9
L
1 0
0
0
1-
1
1
m-Ethyltoluene
9
L
1 1-
0
0
0
1
3-
Benzonitrile
7
L
1 1
1
1
1
1
1
g-Ethyltoluene
9
L
0 1
0
0
0
0
0
1,3,5-Trimethylbenzene
9
L
1 1-
1-
1-
1-
1
1
(continued)
-------
Table A14 (cont'd.)
MSSSb
MSFS
c
T d
Incos
Chemical
Group
Level
Manual" NDe
Df
ND
D
ND D
Butyl methacrylate
4
L
1 2
2
0
0
1 1
Phenol
15
L
1 1
0
2
0
1 0
n-Dichlorobenzcne
11
L
1 1-
1-
1-
1-
1 1
n-Decane
1
L
1 1
1
0
0
1 1
l>-Cresol
15
H
1 1
1
1
1
0 1
m-Cresol
15
L
0 1-
0
0
0
1 0
N1trobenzene
8
L
1 1
3
1
2
1 0
p-Tolualdehyde
12
L
1 5-
2-
0
3
1 1
2-Mcthylbenzofuran
5
L
1 1
1
1
1
1 1
r.-Undccane
1
L
1 1
1
0
0
1 1
Naphthalene
9
L
1 1
1
1
7.
1 1
1-Benzothiophene
13
L
1 1
1
1
1
1 0
n-DodeCciiie
1
L
1 1
1
0
0
1 1
2-Bcnzothiazole
13
L
1 0
0
3
1
1 1
Hcxachloro-1,3-butadiene
10
L
1 1
1
1
1
1 1
o-Chloronitrobenzcrie
11
L
1 0
1-
0
1-
1 1
Quinoline
8
L
0 0
4
0
0
1 0
Interpretation by an experienced person.
3RTI Mass Spectrai Search System.
c
Fourier Transformed Mass Spectral Search.
1
Mass spectral search software on Incos Data System
(Finn igan Corp.).
"No Reindfleisch deconvolution pretreatment
^Reindfleisch deconvolution pretreatment of
data prior to search.
M
mediura, L = low, H - high.
-------
Table Alb. CHEMICALS IDENTIFIED IN MIXTURE NO. 15
MSSSb
MSFS
c
Incos
d
Chcmic.il
Croup
Level
Manual3
NDe
Df
ND
D
ND
D
Aero le in
3
L*
0
0
0
0
0
0
0
Acctoiiitrile
7
L
0
0
0
0
0
0
0
!'ropi onaldohydc
3
H
1
0
0
5
0
0
0
Acetone
6
I.
0
0
0
0
0
1
0
Eth.inol
2
L
0
0
0
0
0
0
0
Aerylonitrile
7
L
0
0
0
0
0
0
Vinylidene chloride
10
L
1
2
1-
1-
1-
1
1
Methylene chloride
10
II
1
1
1
1
5
1
1
L-Buta no I
2
L
1
0
3
1
5
1
1
2-Nethylfuran
5
L
1
0
0
0
1-
0
Perfluorobenzene
11
H
1
1
1
1
1
.1
1
.*i-Hex.ine
1
L
0
0
0
0
0
Ethyl acetate
4
L
1
1
1
1
1
1
1
Ch 1oroform
10
L
1
0
0
1
1
1
0
Per f 1 uorotol iiene
11
X
1
1
1
1
1
1
1
1,2-Dichloroethane
10
L
1
1
0
1
1
1
1
1,1,1-Trichloroetl.ane
10
L
1
0
0
0
0
1
0
Dcnzene
9
L
1
1
2
1
1
1
1
Thj ophene
13
H
1
1
1
5
5
1
1
Pyrrolidine
8
L
0
0
0
0
0
0
0
2-pcntanone
6
H
1
3
2
3
2
1
1
Acetic acid
14
L
0
1
0
1
0
0
0
(continued)
-------
Table A15 (cont'd.)
MSSSb
MSFS
c
Incos
d
Chemi ca1
Group
Level
Manual3
NDe
Df
ND
D
ND
D
1,2-Dichloropropane
10
L
1
1
1-
1
1
1
0
3-Pentanone
6
L
1
1
1
1
1
1
1
Methy] methacrylate
14
H
1
1
1
0
1
1
1
n-Heptane
1
L
0
0
0
0
0
0
0
n-Propyl acetate
4
L
1
1
1
1
1
1
1
a-Metnylbutyroni trile
7
L
0
0
0
0
0
1
0
Piperidine
8
H
0
0
0
0
0
0
0
lJy r i
-------
Table A15 (cont'd.)
MSSSb MSFSC Incosd
Chendcal Group Level Manual3 NDe ND D ND
Butyl methacrylate
4
L
1
2
2
0
0
1
Phenol
15
L
1
1
1
1
1
1
g-Dichlorobenzene
11
H
1
1-
1-
1-
1-
1
n-Decane
1
L
1
1
1
0
0
1
£-Cresol
15
L
1
1-
1-
1
1
1
m-Crcsol
15
L
0
0
0
0
0
0
Nitrobenzene
8
L
0
0
0
0
0
0
g-Tolualdehyde
12
H
1
1
1
1
1
1
2-Methylbcnzofuran
5
H
1
1
1
1
1
1
n-Undecane
1
L
1
1
1
0
0
1
Naphthalene
9
H
1
2
2
1
2
1
l-Benzothiophene
13
L
1
1
1
1
1
1
n-Dodccane
1
H
1
1
1
0
0
1
2-licnzothiazole
13
L
0
0
2
0
2
0
Hnxnchloro-1,3-butadiene
10
L
1
1
1
1
1
]
o-Chloronitrobenzene
11
11
1
4
1-
1-
1-
1-
1
Quinoline
8
L
0
0
0
0
0
0
Interpretation by an experienced person.
">RTI Mass Spectral Search System.
"Fourier Transformed Mass Spectral Search.
^Mass spectral search software on Incos Data System
(Finnigan Corp.).
"No Reindfleisch deconvolution pretreatment.
^Reindfleisch deconvolution pretreatment cf
data prior to search.
g
M = medium, L = low, H = high.
-------
Table Al6. CHEMICALS IDENTIFIED IN MIXTURE NO. 16
MSSSb MSFSC Incosd
Chemical Group Level Manual3 NDe ND D ND D*1
Acrolein
3
M8
0
0
0
0
0
0
Acetonitri? e
7
M
0
0
0
0
0
0
Propionaldehydc
3
M
0
0
0
0
0
0
Acetone
6
M
1
0
0
0
0
0
Diethyl ether
S
M
0
0
0
0
0
3
Ethanol
2
M
0
0
0
0
0
0
Acrylonitrile
7
M
0
0
0
0
0
0
Viny]idene chloride
10
M
1
2-
1-
1-
1-
1
Methylene chloride
10
M
I
1
1
1
1
1
t-Butanol
2
M
1
1
1
1
1
1
2-Methylfuran
5
M
1
0
1-
0
1-
1
Perfluorobenzene
11
M
1
1
1
1
1
1
n-Hexane
1
M
0
0
1
0
Ethyl acetate
4
M
0
1
1
1
1
1
Chloroform
10
M
1
1
1
1
1
1
Perfluorotoluene
11
M
1
1
1
0
1
1,2-Dichloroethane
10
H
1
1
1
1
1
1
1,1,1-Trichloroethane
10
M
1
2
1
]
1
]
Benzene
9
H
1
1
1
1
1
1
Thi ophene
13
M
1
1
1
1
0
1
Pyrrolidine
8
M
0
0
0
0
0
0
(continued)
-------
Chemi ca1
Group
2-Pentanone 6
Acetic acid 14
1 2-Dicfil oropropane 10
3-Pentanone 6
Ethyl acrylate 4
Methyl mcthacrylate 4
n-lleplane 1
n-Propyl acetate 4
a-Hethylbutyronitrile 7
Piperidine 8
Pyridine 8
Toluene 9
2-Methylthiophene 13
n-Butyl acetate 4
n-Octane 1
Tetrachloroethylene 10
Di-n-butyl ether 5
n-Butyl acrylate 4
Styrene 9
n-Ikptaldehyde 3
o-Xylene 9
1,1,2 ,2-Tetrachloroethane 9
Table A16 (cont'd.)
MSSSb MSFSC Incosd
.evel Manual3 NDe Df ND D ND
M 1 2 13 3
II 0 10 10
M 1 1-1-11
M 1 1111
M 1 3 111
M 1 1 1 0 u
M 1 110 0
M 1 1111
M V 0 3 10
M 0 0 0 0 0
M 1 1110
M 1 1111
M 1 11-11
M 1 111!
M 1 110 0
M 1 1111
M 0 13 2 2
M 1 12 11-
M 1 1111
M 0 0 10 0
M 1 1- J- 1- 1
M 1 1111
(continued)
-------
Table Al6 (cont'd.)
MSSSb
MSFS
c
t d
IllCOS
Chemical
Group
Level
Manual3
NDe
Df
ND
D
ND Dh
m-Ethyltoluene
9
M
1
1-
1
1
2
1 .
Benzonitrile
7
M
1
1
1
1
1
1
g-Ethyltoluene
9
M
1
1-
3-
2-
2-
0
1,3,5-Trimethylbenzene
9
M
1-
1-
1-
1-
1
Butyl .nethacrylate
U
M
1
0
0
1
Phenol
15
M
1
1
1
1
2
1
g-Dichlorobenzene
11
M
1
1-
1-
1-
1-
1
n-Dccane
1
M
1
1
1
0
0
1
£-Cresol
15
M
1
1
1
1
1
1-
m-Cresol
15
M
1
0
0
N'i trobenzene
8
M
1
1
1
1
1
1
g-Tolualdehyde
12
M
1
0
0
1-
2-Methyibcnzofuran
5
M
1
1
1
1
1
1
n-Undecane
1
M
1
1
1
0
0
1
Naphthalene
9
M
1
1
1
1
1
l-Benzothiophene
13
M
1
«
1
1
1
1
n-Dodecane
1
M
1
1
1
0
0
1
2-Denzothiazole
13
M
1
0
0
0
0
Hexachloro-1, 3-butadiene
10
M
1
1
1
1
1
1
o-Chloronitrobenzene
11
M
0
0
0
0
0
1
Quinoline
8
M
0
0
3
0
3
1
-------
Footnotes - Table A16
aInterpretation by an experienced person.
^KTI Mass Spectral Search System.
c
Fouirer Transformed Mass Spectral Search.
^Mass spectral search software on Incos Data System (rinnigan Corp.).
£
No Reindfleisch deconvolution pretreatment.
^Reindfleisch deconvolution pretreatment of data prior to search.
P
M = ir.jriium, L = low, H = high.
^Data failed to pass through devonvolution.
-------
Table A17. CHEMICALS IDENTIFIED IN MIXTURE NO. 17
MSSSb MSFSC Incosd
Chemical Group Level Manual3 NDC D^ ND D ND
Acrolein
3
L8
0
0
0
0
0
0
0
Acetonitrile
7
L
0
0
0
0
0
0
0
Propional dcliyde
3
il
1
0
1
1
1
0
2
Acetone
6
L
0
0
0
0
0
0
0
Diethyl ether
5
L
0
0
0
0
0
0
0
F.thanol
2
L
0
0
0
0
0
0
0
Acrylonitrile
7
L
0
0
0
•3
0
0
0
Vinylidene chloride
10
L
1
2
1-
1-
1-
1
1
Methylene chloride
10
H
1
1
1
1
0
1
1
t-Butanul
2
L
1
0
3
1
1
1
1
2-Methylfuran
5
L
1
3-
3-
0
0
1
0
Perfluorobenzene
11
H
1
1
1
1
1
1
1
n-Hexane
1
L
0
0
0
0
0
0
Ethyl acetate
4
L
0
1
1
1
1
1
1
Chloroform
10
L
1
3
2
1
0
1
1
Perfluorotoluene
11
H
1
i
1
1
1
1
1,2-Dichloroethane
10
L
1
1
1
1
1
1
1
1,1,1-Trichloroethane
10
L
1
3
1
1
2
1
1
Benzene
9
L
1
1
1
1
2
1
1
Thiophcrie
13
H
1
1
1
5
0
1
1
Pyrrolidine
8
L
0
0
0
0
0
0
0
(continued)
-------
Table A17 (cont'd.)
MSSSb
MSFS
c
Incos
d
Chemical
Group
Level
Manual3
NDe
Df
ND
D
ND
D
2-Fentanone
6
H
1
2
1
2
2
1
1
Acetic acid
14
L
1
1
1
1
1
1
1
1,2-Dichloropropane
10
L
1
0
1
1
1
1
1
3-Pcntanone
6
L
1
1
1
1
1
1
1
Ethyl acrylate
4
L
1
1
1
1
1
1
Methyl methacrylate
4
H
1
1
1
0
2
1
1
n-Heptane
1
L
1
0
0
0
0
3
0
n-Propyl acetate
4
L
1
1
1
1
1
1
1
or-Methy ItuLy ronitr ile
7
L
0
0
0
0
1
0
Piper idi ne
8
H
0
0
0
0
0
0
Pyridine
8
L
1
0
0
0
0
1
0
Toluene
9
L
1
1
1
1
1
1
1
2-Me t!iy 1 th iophene
13
H
1
1-
1
1
1
1
1
n-Butyl acetate
4
H
1
1
1
1
1
1
1
n-Octane
1
L
1
1
0
0
5
3
Tet rnchloroethylene
10
L
1
1
1
1
1
1
1
Di-n-butyl ether
5
L
»
1
0
1
0
1
n-Butyl acrylate
4
L
1
1
1
1
1
X
0
Styrene
9
H
1
1
1
1
1
1
1
n-Heptaldehyde
?
L
1
0
0
0
2
o-Xylcne
9
L
1
1-
1-
0
2-
1
3-
1,1,2.2-Tstr-ichloroethane
10
L
1
1
1
1
1
' 1
1
(continued)
-------
Table A17 (cont'd.)
MSSSb
MSFS
c
Incos^
Chemical
Group
Level
Manual3
NDC
Df
ND
D
ND D
n-Ethyltoluene
9
H
1
1
2-
2
0
1 0
Benzonitrile
7
L
1
0
2
0
1
1 2
£-F.thylLolucne
9
L
1
3-
0
0
0
0 0
1,3,5-Trimclhylbenzene
9
H
1-
1
1-
1 1-
Butyl methacrylate
4
L
1
1
2
0
0
1 1
Phenol
15
L
1
1
1
1
1
1 0
£-Dichlorobennene
11
H
1
1-
1-
1-
1-
1 1
n-Decane
1
L
1
1
1
0
0
1 1
j>-Crosol
15
L
1
1
1-
1-
1-
1- 1-
m-C-esol
15
L
1
0
0
0
0 0
Nitrobenzene
8
L
0
0
0
1 0
g-Tolualdehyde
12
H
1
1
1
1
1
1 1
2-Methylbenzofuran
5
H
1
1
1
1
1
1 1
n-Undecane
L
1
1
1
0
0
1 1
Naphthalene
9
H
1
2
1
1
1 1
1-Benzothiophene
13
L
1
1
1
1
1
1 1
n-Dodecane
1
H
1
1
1
0
0
1 1
2-Benzothiazole
13
L
0
0
0
0 0
Hexachloro-1,3-butadiene
10
L
1
]
1
1
1
0 1
o-Chloronitrobenzene
11
H
1
1-
1-
1-
1-
1 1
Q'.iinoline
8
L
0
0
0
0
0
1 0
-------
Footnotes - Table A17
interpretation by an experienced person.
kftTI Mass Spectral Search System.
""Fouirer Transformed Mass Spectral Search.
^Mass spectral search software on Incos Data System (Finnigan Corp.).
0
No Reindfleisch deconvolutiou pretreatment.
^Reindfleisch deconvolution pretreatment of data prior to search.
0
M = medium, L = low, H = high.
-------
Table A18. CHEMICALS IDENTIFIED IN MIXTURE NO. 18
MSSSb
MSFS
c
Incos
d
Chcmica1
Group
Level
Manual3
NDe
Df
ND
D
ND
D
Acrolein
3
L8
0
0
0
0
0
0
0
Acctonilrile
7
H
0
0
0
5
0
.. 0
0
Propi ona1dthyde
3
L
1
0
0
0
0
0
0
Acetone
6
L
0
0
2
0
1
0
1
Diethyl ether
5
L
0
0
0
0
0
1
1
Ethanol
2
L
0
0
0
0
0
0
0
Acrylonitrile
7
L
0
0
0
0
0
0
0
Vi.nyliclene chloride
10
H
1
1
1
1-
1-
1
1
Methylene chloride
10
L
1
1
1
1
*
1
1
t-Butanol
2
L
1
0
1
1
0
1
1
2-Methylfuran
5
L
1
1-
1-
1
1-
1
1
Perfluorobenzene
11
L
0
0
0
0
0
n-llexane
1
H
1
1
1
1
1
j
1
Ethyl acetate
4
L
1
1
i
1
1
1
0
Chlorofovm
10
L
1
2
2
1
2
1
1
Perflu jrotoluene
11
L
1
1
1
0
1
1
1,2-Dichloroethane
10
L
1
r
2
1
1
1
1
1,1,1-Trichloroethane
10
H
1
1
1
1
1
1
1
Benzene
%
9
L
1
1
1
1
1
1
1
Thiophens
13
L
1
1
1
1
5
1
1
Pyrrolidine
8
L
0
0
0
0
0
0
0
(continued)
-------
Table AlS (cont'd.)
MSSSb
MSFS
c
Incos^
Chemical
Group
Level
Manual3
NDe
Df
ND
D
ND D
2-Pentanone
6
L
1
4
3
0
3
1 1
Acetic acid
14
L
1
1
1
1
1
1 1
1,2-Dichioropropane
10
II
1
1
1-
1
1
1 1
3-Pcntanone
6
L
1
1
1
1
1
1 1
F.thy] acrylate
4
L
0
3
1
2
1
1 1
Methyl metaacrylate
4
L
i
1
0
0
0
0 1
n-Heptane
1
L
1
1
0
4
0
1 1
n-Propyl acetate
4
H
1
1
1
1
1
1 1
f-Methylbutyronitrile
7
L
0
0
1-
3
1-
1 3
Piperidine
8
L
0
0
0
0
0
0 0
Pyridine
8
L
1
1
4
1
0
1 1
Toluene
9
L
1
1
1
1
1
1 1
2-Methylthiophene
13
L
1
1
1-
1
1
1- 1-
n-Butyl acetate
4
L
1
0
1
0
1
1 1
n-Octane
1
L
0
0
0
0
0
4 0
Tet r.-i chic roe thy lene
10
H
1
1
1
1
1
1 1
Di-n-butyl ether
5
L
0
1
1
1-
2
1 3
n-Butyl acrylate
4
L
0
0
0
0
0
1 0
Styrene
9
L
1
1
1
1
J
1 1
n-Heptaldehyde
3
L
0
0
0
0
0
0 1
o-Xylene
9
11
1
1-
1-
1-
1-
1- 1-
1,1,2,2-Tetrachloroethane
10
L
1
1
1
1
1
1 1
(continued)
-------
Table A18 (cont'd.)
MSSSb MSFSC Incosd
Chemical Group Level Manual0 NDe D* ND D ND
m-Ethyltoluene
9
L 1
1- 3
1
2
1- 0
Bcnzoni trile
7
L 0
0 0
0
0
0 0
jj-Kthyl Lo] uene
9
II 1
J- 1-
1
0
1- 1
1,3,5-Trimethylbenzene
9
L 0
1- 1-
1-
1 1
lUilyl mcLhacryiale
4
L 1
2 2
0
1 1
Phenol
15
H 1
1 4
1
1
1 1
g-Dichlorobenzene
11"
L 1
1- 1-
1-
1 1
n-Decane
1
L 1
1 2
0
1 1
£-Cresol
15
L 1
0 0
1
1
1 0
m-Cresol
15
H 1
1
1-
0
1 1
Nitrobenzene
8
L 1
1 0
1
5
g-To.T ualdehyde
12
L 1
2- 1-
2-
4-
1 1
2-Methylbenzofuran
5
L 1
1 !
1
1
1 1
n-Undecane
I
L 1
1 1
0
0
0 1
Naphthalene
9
L 1
1 2
1
C
1 1
l-I3eiizotli iophcne
13
L 1
1 1
1
l
1 1
n-Dodecane
1
L 1
1 1
0
0
1 1
2-ftcnzotliiazole
13
L 1
2 2
1
0
1 1
Hcxachloro- 1, 3-butadiene
10
L 1
. 1 1
1
1
1 1
o-Ch lo<-onit robenzene
11
I. 1
0 1-
0
1-
0 0
Quinoline
8
H 1
2 2
3
3
2 0
-------
Footnotes
- Table A18 (cont'd.)
interpretation by an experienced person.
^RTI Mass Spectral Search System.
Q
Fcuirer Transformed Mass Spectral Search.
'Vlass spectral search software on Incos Data System (Finnigan Corp.).
Q
No Reindflcisch dcconvolution pretreatment.
^Keindfleisch deconvolution pretreatment of data prior to search.
p
= medium, L = low, II = high.
-------
Table A19. CHEMICALS IDENTIFIED IN MIXTURE NO. 19
MSSSb MSFSC Incosd
Chemical Group Level Manual3 NDe D^ ND D ND D
Methanol 2 M8 0 000000
Methyl bromide 10 H 1 111111
Vinyl bromide 10 H 1 111111
interpretation by an experienced person.
kRTI Mass Spectra] Search System.
c
Fourier Transformed Mass Spectral Search.
'Vlass spectral search software on Incos Data System
(Finnigan Corp.).
0
No Reindfleisch deconvolution pretreatment.
^Reindfleisch deconvolution. pretreatment of
data prior to search.
g
M = medium, L = low, II = high.
-------
APPENDIX B
SUMMARY OF RESULTS FOR EACH ENVIRONMENTAL SAMPLE SUBTECTED TO
MANUAL AND AUTOMATED ALGORITHM IDENTIFICATION
128
-------
L*
Do.
52
63
74
e;
109
139
168
178
131
201
206
210
226
238
277
307
337
359
374
387
400
417
447
470
477
531
539
581
585
606
637
643
652
658
672
698
702
741
763
771
811
813
829
847
CHEMICALS IDINTIFIED IN AMBIENT AIR SAMPLE FROM
SITE NO. I (LOCATION-!, VOL-L)
Cbraicil
rtsss
Clits
Mo. HD D
locos
HD D
ethyl chloride
10 1
1
0 1
trichlornfluo rone thane
10 0
0
1 1
acetone
6 1
0
1 1
l,l,?-trich1cro-l,2,2-trifluoroethane
10 1
1
1 1
saturated hydrtcarbon
1 1
0
1 1
heiafluorobenzene
U 1
1
1 1
mr'hylcyclopentane
1 1
0
pertluorotoluene
11 1
1
1 1
1,1,1-trichloroethane
10 1
0
1 1
benzene
9 1
1
1 1
carbon tetrachloride S
10 1
0
0 1
saturated hydrocarbon
cyclonexane
) 1
0
0 1
C7Hj6 isorae"
: o
0
0 1
^7416 *somer
l l
1
0 1
n-heptane
9 1
1
1 1
methyl cydohexane
1 0
1
0 1
saturated hydrocarbon
1 1
0
0 1
unsaturated hydrocarbon
1 0
0
0 0
toluene
9 1
1
1 0
unsaturated hydrocarbon
1 0
0
0 0
acctu acid
14 1
1
1 1
saturated hydrocarbon and
1 1
0
0 1
unsaturated hydrocarbon
C8Hi6 Isomer
1 0
1
0 1
tctrachloroethylene and isomer
10 1
1
1 0
n-octane
1 1
0
1 1
CgHpjj Isomer
1 0
0
o o
chlorobenzene
11 1
1
1 1
pentanoic acid
14 0
0
0 0
xylene isomer
9 0
1
1 1
xylene isomer
9 1
1
1 1
saturated I unsaturated hydrocarbons
1 0
0
0 0
styrene
9 1
0
1 1
xylene isomer
9 1
1
! 1
saturated hydrocarbon
1 0
0
0 0
saturated hydrocarbon
1 1
1
0 1
saturated hydrocarbon
1 0
1
C 0
saturated hydrocarbon
1 1
1
0 1
saturated hydrocarbon
1 1
1
C 1
saturated hydrocarbon
1 0
0
0 c
benzaldehyJe
12 0
0
1 1
Cjllj-benzene isomer
9 *
1
1 1
benzom trl le
7 0
0
1 0
C^Hj-benzene isomer
9 1
0
1 0
saturated hydrocarbon-
1 0
1
0 1
(continued)
129
-------
Scan
Vo.
e:s
877
887
890
897
917
927
937
949
956
959
1016
1036
1086
1091
1155
1H5
1207
1228
1269
1274
1294
1330
1341
1492
1633
Table Fl (.cone a.;
HSSS locos
Cllll
Chmimi No. KD D ND D
unsaturated hydrocarbon
1
0
0
0
0
saturated hydrocarbon
1
1
1
0
1
CjHj-benzene isoner
9 "
1
1
1
1
phenol
15
0
0
1
0
Saturated hydrocarbon
1
1
0
0
0
saturated hydrocarbon
1
1
1
0
0
saturated hydrocarbon
1
1
1
0
1
saturated hydrocarbon
1
1
1
0
1
CjH^-benzene isomer
9
0
0
0
c
octameth>l cyclotetrasiloxane
1
0
0
0
0
dichlcobenjent isomer
11
1
1
1
1
acetophenone
6
1
1
1
1
C^Hg-benzene isomer
9
0
c
0
0
o-cressl
15
1
1
1
1
C^Hg-beniene isomer
9
0
0
0
0
saturated hydrocarbon
1
1
1
1
1
C^Hg-benzene isomer
9
0
0
0
0
ethyiprenol isomer
15
0
0
1
0
dimeth/lphenol isomer
15
0
1
0
1
eihylphenol isomer
15
1
1
0
1
naphthalene
9
0
0
0
I
decamethylcyclopentasi loxani-
1
0
0
0
0
n-decanal
3
1
1
0
0
beniothiaiole
13
0
0
1
0
methylnaphthalene isomer
9
0
0
0
0
biphenyl
9
0
0
0
0
130
-------
Table B2. CHEMICALS IDENTIFIED IN AMBIENT AIR SAMPLE FROM
SITE NO. 1 (LOCATION-2, VOL-H)
Scan
Ho.
Clin
do.
KSSS
locos
Cheaicftl
KD
D
KD
0
39
chloro methane
10
1
1
0
1
52
ethylchloride
10
1
1
0
1
63
trtchlorofli»rcv!thane
10
0
0
1
1
71
acetone
6
0
0
1
0
81
dichloromethar.e
10
1
1
0
1
84
1,1,2-trichloro-1,2,2-trlfluoromethane
10
1
1
0
1
110
?-methylpentane
1
1
1
0
1
122
3-mctnylpenlane
1
1
1
0
1
138
hexafluorobenzene
11
1
1
1
0
140
n-hexane
1
1
1
1
1
148
chloroform
10
0
0
0
0
169
methylcyclopentanc
1
0
0
0
1
173
1,2-dichloroethane
10
1
1
1
1
179
perfluorotoluene
11
1
1
1
i
182
1,1,1-trichloroethane
10
0
0
1
0
201
benzene
9
0
0.
1
1
207
carbon tetrachloride and
saturated hydrocarbon
10
1
1
0
1
211
cyclohexane
1
1
1
0
0
228
CjHjg isomer
1
1
1
0
1
?30
C^Hj^ Isomer
1
1
0
0
0
241
3-metnylhexane
1
1
1
0
0
2*9
C^Hj4 isomer
1
0
0
0
0
253
trichloroetnylene
10
0
0
0
0
261
saturated hydrocarbon
1
1
1
0
0
281
n-heptfne
1
0
0
1
1
285
methyl metnacrylate or CjHg0? isomer
4
1
1
1
1
313
methylcyclonexare
1
1
1
0
1
319
saturated hydrocarbon
1
1
1
0
1
337
CyHjg isomer
1
0
0
0
0
344
CgHjg isomer
1
1
1
0
1
354
C8H16 isomer
1
0
0
0
0
357
Vie isorer
1
1
1
0
1
363
CgH^ isomer
1
0
0
0
0
379
tclra-nethyllead
1
1
1
0
1
384
toluene
9
1
1
1
0
389
acetic acid
14
0
0
0
0
359
unsaturated hydrocarbon
1
1
0
0
1
412
C8H18 isomer
1
1
1
0
1
426
CgHjg isomer
1
1
1
0
0
428
CgHjp isomer
1
1
1
0
1
428
CgHjj isomer
1
1
1
0
1
437
dibroroethane isomer
10
1
1
0
1
450
saturated hydrocarbon
1
1
1
0
1
456
CgHj6 isomer
1
0
0
0
0
(continued)
131
-------
Table B2 (cont'd.)
Scan
No.
Class
No.
MSSS
loco*
Cbenical
HD
D
KD
D
468
479
Vie l50mer
tetrachloroethylene
1
10
0
1
0
1
0
1
0
1
486
n-octane
1
1
1
1
1
516
Isopropyl crotonate or Isomer
4
0
0
0
1
539
548
CjH q Isomer
chlorobenzene
1
11
0
1
0
1
0
1
1
1
560
CgH18 Isomer
1
0
0
0
0
569
saturated hydrocarbon
1
1
1
0
1
592
ethylbenzene
9
0
1
1
1
612
xylene isomer
9
1
1
1
1
635
CgH^o Isomer
1
1
1
0
1
650
652
CjHjq isomer
styrene
1
9
0
1
0
1
0
1
0
1
658
xylene isomer
9
1
1
1
1
663
saturated hydrocarbon
1
1
J
0
1
670
CjH^-cyclohexane Isomer
1
0
0
0
0
676
saturated hydrocarbon
1
1
1
0
1
702
CjHjg Isomer
1
0
0
0
0
706
n-nonane
1
1
1
0
1
729
isopropylbenzene
9
0
1
0
1
764
CgH18 isomer
1
1
1
0
1
775
benzaldehyde
3
0
0
1
1
787
saturated hydrocarbon
1
1
0
0
1
797
n-propylbenzene
9
1
1
r
1
815
CjHj-benzene isomer
9
1
1
1
1
833
CjH^-benzene isomer
9
1
1
1
1
851
saturated hydrocarbon
1
1
i
0
1
855
CjH^-benzene isomer
9
)
1
1
1
871
saturated hydrocarbon
1
1
1
0
1
879
saturated hydrocarbon
1
1
1
0
1
884
methylstyrene isomer or CgH^ isomer
9
0
0
0
0
888
CjH^-benzene isomer
9
1
1
1
1
893
phenol
15
0
0
1
0
898
C11H?4 isomer
1
1
1
0
1
910
dichlorobcnzene isomer
11
0
0
1
0
918
saturated hydrocarbon
1
0
1
0
1
928
saturated hydrocarbon
1
1
1
0
0
937
n-decane
1
1
1
1
1
948
CjHj-benzene isomer
9
1
1
1
1
954
C.H„-b«nz?ne isomer and
oCUmethylcyclotetrasilpxar.e
9
1
0
0
0
958
dichloi-oDcnzene isomer
11
1
1
1
1
960
C^Hg-benzi'ie isomer
9
1
1
0
0
971
methylstyrtne isomer or CgHj^ isomer
9
0
3
0
1
989
saturated hydrocarbon
1
1
1
0
1
132
-------
Table B2 (cont'd.)
Scao
Ko.
Cbesical
Class
Ho.
nsss
KD D
locos
KD D
996
saturated hydrocarbon
1
1 1
0 1
1013
•cetophenone
6
1 1
1 1
1026
C^H^-benzene looser
9
1 1
0 0
1032
C^Hg-benzcnc isomer
9
] 1
0 1
1044
nitrobenzene
6
1 1
1 1
1048
C^Hg-bcnzene isoser
9
1 1
0 0
10j7
saturated hydrocarbon
1
0 1
0 1
1071
C^H^-benzene isomer
9
0 1
0 1
1082
cresol lsoxer
15
1 1
1 1
1083
ethylstyiene Isooer or ^saoer
9
0 0
0 0
1087
C^H^-bcnzene isomer
9
1 1
0 1
1150
u-undccanc
1
1 1
1 1
1154
C^H^-benzcne isomer
9
0 0
0 0
1161
C^H^-btnzene lsoner
9
1 1
0 1
1206
o-nltrotoluenc
8
1 1
0 0
1224
dimethylphenol isooer
15
1 1
0 1
1260
trichlorobcnzene Isomer
11
0 0
1 0
1267
ethyl phenol isomer
15
0 1
0 0
1271
naphthalene
9
0 0
1 1
1278
C2H^-phcnol isomer
15
I I
0 1
1313
£-nitrotoluene
B
I 1
0 1
1332
l-chloro-3-nltrcbenzenc
8
1 1
0 1
1348
£-chloronitrobenzen«?
8
1 1
1 I
1353
rr-dodccanc
1
0 0
1 0
1487
eethylnaphthaicne isomer
9
1 1
0 1
1541
saturated hydrocarbon
1
1 1
0 0
1635
bi phenyl
9
0 0
0 0
133
-------
Table B3. CHEMICALS IDENTIFIED IN AMBIENT AIR SAMPLES FROM
SITE NO. 1 vLOCATION-1, VOL-H)
Scin
No.
Class
No.
KSSS
Incos
Chei.tcal
ND
D
NO
3
52
ethyl chloride
10
1
1
0
1
63
trtcMorofluoronethane
10
0
0
0
1
69
acetone
6
0
0
0
0
83
1.1,2-trlchloro-1,2,2-trlfluoromethane
10
1
1
0
0
108
2-m?th_vlpent4nr or CgHj^ doner
1
1
1
0
1
120
3-methylpentan; or CjHj^ tiocner
1
1
1
0
1
135
hexafluorobenzene
11
1
1
1
c
138
n-hexane
1
1
0
1
1
146
chloroforr.
10
0
1
0
167
nethylcyclopentane
1
1
1
0
1
171
1,2-dichloroethane
10
0
1
0
176
perfluorotuluene
11
1
1
1
1
17B
1,1,1-trichloroethne
10
1
1
1
1
198
benzene
9
1
1
1
1
203
saturated hydrocarbon
1
1
1
0
1
?04
carbon tetrachloride
10
0
0
~ 0
207
Cydohexan?
1
1
1
0
0
221
(sorer
1
1
0
0
1
227
C7H)4 Isomer
1
1
0
0
0
235
3-nethylhexane
1
1
1
0
0
243
Isomer
I
0
0
0
253
irichloroeihylene
10
0
1
0
254
saturated hydrocarbon
1
1
0
0
1
274
n-heptane
1
1
1
1
1
276
methyl methacrylate or liomer
4
0
1
0
304
fnethylcyc^ohe*ane
1
1
1
0
1
330
CgHjg Homer
1
1
1
0
1
334
ceHie istmer
1
1
1
0
1
367
acetic acid
14
0
1
0
372
toluene
9
1
1
1
1
398
CgHjg Isomer
1
1
0
0
0
4 22
dib-onoethane isomer
10
0
0
0
0
437
saturated hydrocarbon
1
0
0
0
0
456
^BH16 '50m6r
1
0
0
0
0
466
tetrachloroethylene
10
1
0
1
1
474
n-octane
1
1
1
1
1
536
chloro&enzene
11
1
1
1
1
558
saturatea hydrocarbon
1
1
0
0
1
583
^2H5"ben2cne
9
1
1
1
1
604
CjH^-l-en.'ene isowr
9
1
1
1
1
610
phenytacetylene
9
0
0
•0
522
cydohexanone
6
0
0
1
1
626
CgHzo iscmer
1
1
0
0
1
(cont
134
-------
Table B3 (cont'd.)
Scan
No.
Class
No.
MSSS
Inco
~
Chemical
ND
D
HO
n
644
styrene
9
1
1
1
1
653
C2H5-benz.ne Isomer
9
1
1
1
1
o67
l-methyl-4-ethylcydohexane Isomer
1
0
0
0
0
674
701
C10H22 1icmer
saturated hydrocarbon
1
1
0
1
1
1
0
0
0
0
706
C9K2C ,somer
1
1
0
0
1
729
isopropylbenzene
9
1
0
0
0
745
saturated hydrocarbon
1
1
1
0
1
lib
propylcyclohexane Isomer
1
1
0
0
0
767
saturated hydrocarbon
1
1
0
0
1
775
bcnzaldehyde
12
0
0
1
1
787
saturated hydrocarbon
1
1
0
0
1
797
n-propylbenzene
9
0
0
0
1
816
CjHj-benzene isoner
9
1
0
1
;
834
C3II7-benzene isomer
9
1
0
1
1
852
saturated hydrocarbon
1
1
0
0
1
881
saturated hydrocarbon
1
1
0
0
1
886
methyl styrene Isomer or C^Hjq isomer
9
0
1
0
0
89!
C.H,-benzene isomer
¦» /
9
1
0
1
1
896
phenol
15
0
0
1
0
901
saturated hydrocarbon
1
0
0
1
0
9i3
dichlorobenzene Isomer
11
0
0
1
0
920
saturated hydrocarbon
1
0
1
0
0
930
C10H22 'somer
1
0
0
0
0
940
n-decane
1
1
0
0
1
951
CjHj-henzene isomer
9
1
0
1
1
957
C^Hg-benzene isoior
9
0
0
0
961
dichlorobenzene isomer
11
1
1
1
1
974
methyl styrene Isomer or Cgf.jg isomer
9
1
0
0
0
984
limonene or CjqHjj isoner
1
1
0
0
0
992
saturated hydrocarbon
1
1
1
0
1
1016
acetophenone
6
1
1
1
1
1028
C^Hg-benzene isomer
9
1
0
0
1
1035
C^Hj-benzene isomer
9
1
0
0
1
1052
C^Hj-benzene isomer
9
1
0
0
0
1075
C^Hg-benzene isomer
9
0
0
0
1085
cresol isomer
15
1
1
1
1
1086
nhylstyrene isomer
9
0
0
1
1091
C^Hg-bcnzene isomer
9
1
0
0
0
1155
n-undecine
1
1
0
1
1
1165
C^Hg-benzene isomer
9
1
0
0
1
1210
o-nUrotoluene
8
1
0
0
0
1218
ethylstyrene isomer
9
1
0
0
1
1229
di.nethylphenol isomer
15
1
1
0
1
(continued)
135
-------
Table B3 (cont'd.)
Scan
No.
Clnt
No.
MSSS
locos
Cbntcil
KD
D
KD D
1252
CjHjj-benzene Isomer
9
0
0
0 0
1274
naphthalene
9
0
0
1 1
1281
ethyl phenol Isomer
15
0
1
0 0
1358
saturated hyurocarbsn
1
1
0
0 1
1483
methyl naphthalene isomer
9
1
0
0 1
1511
methyl naphthalene isomer
9
1
0
0 1
1537
saturated hydrocarbon
1
1
1
0 1
1626
b1phenyl
9
1
0
0 0
136
-------
Table 34. CHEMICALS IDENTIFIED IN AMBIENT AIR SAMPLE
FROM SITE NO. 2 (LOCATION-1, VOL-'rl)
nsss
loco*
Scio
Clm
—
No.
Cbetutl
No.
ND
D
KD D
66
trlchloroflucres thane
10
0
0
1 1
74
Acetone
6
0
0
1 0
139
n-hexane
1
0
0
0 o
141
hexaf j.uoroben*ene
11
1
1
1 1
152
ethyl acetate
4
2
1
1 1
179
p^rfluorotoluene
11
1
0
1 1
182
1,1,1-trichloroctMnc
10
1
0
0 1
202
benzene
1
1
1 1
227
1-butanol
2
0
1 0
258
trlchloreethylene
10
1
0
0 1
278
n-hept«*ne
1
1
1
i :
282
sethyl mothacrylate
4
1
0
0 1
311
Whylcyclohtuuine
1
1
1
1 1
340
saturated hydrocarbon
1
1
0
0 0
352
saturated hydrocarbon
1
1
1
0 1
380
tolvene
9
1
1
1 1
392
unsaturated hydrocarbon
1
0
o 4 0
409
acerlc acid
14
1
1
1 1
422
C8H1B 1,0BCr
1
0
1 1
438
unsaturated hydrocarbon
1
0
0 0
455
C8H16 ,,0"r
1
1
0
0 1
476
tetrachloroethylene
1°
1
1
0 1
4B1
n-octane
1
1
1
1 1
543
chlorobcnzcnc
11
1
1
0 1
547
hcxasethy1eye lot rlsiloxane
1
0
1 1
565
saturated hydrocarbon
1
1
0
1 1
590
ethylbenzene
1
0
1 1
610
xylene isoner
1
1
1 1
617
phenylacetylene
9
1
1
0 o
634
C9H20lsooer
1
1
0
1 1
645
c9H,0lsoaer
1
0
0 o
653
5tyrcne
9
1
0 0
663
xylene isoacr
9
1
1
1 1
684
saturated hydrocarbon
1
1
0
1 1
715
n-ncnan«»
1
1
1
1 1
740
CjRj-bcnzene Isoaer
9
1
0
0 1
757
saturated hydrocarbon
1
1
0
1 1
791
henzalduhyde
12
1
0
1 1
814
CjH -bentenc iroser
9
1
0
0 1
833
CjH^-benzcnt Isorcr
9
1
0
1 1
835
benzenitrile
7
1
0
0 0
852
C,'i^-bcn?ene lbo=>cr
9
1
0
0 1
855
s tturated t.ydiocaibon
1
0
0
0 0
(continued)
137
-------
See
Ho.
670
676
691
693
900
909
919
939
959
971
993
1039
1058
1083
1103
1112
1127
1143
1174
1187
1296
1315
1352
1378
1512
1566
1636
1643
1667
1739
18B7
1976
2026
Table M (cont'd.)
nsss locoi
Oiraicil
nass —
Ho. VD
D
KD
D
saturated hydio<:arbun
1 1
1
1
1
Q-bul>! -cthociyUt<
4 1
1
1
1
ajturaied hydrocarbon
' 1 1
1
1
phenol
15 0
0
0
0
saruratcd hjdroearbon
1 ]
0
0
0
C^H^-bentene Isomer
9 1
0
0
1
n-or taoal
3 1
1
0
1
saturated hydrocarbon
1 1
0
0
1
saturated hydrocarbon
1 1
1
0
1
C^Hj-benrene isomer
9 1
0
0
0
Owi^BCthylcyclotetraslloranti
1 0
0
1
0
n'etophenonc
6 0
1
1
1
C^H^-benrcne Isomer
9 }
1
0
1
saturated hydrocarbon
1 1
1
u
1
saturated hydrocarbon
1 1
1
0
:
C^Hg-benicne Isoaer
9 1
0
0
1
saturated hydrocarbon
1 1
1
0
1
n-noruinal
3 1
1
1
1
saturated hydrocarbon
1 1
1
1
1
C^H^-bcnicne lsooer
9 1
0
0
1
naphtha]tne
9 0
0
0
0
decanethyjcyclopentsslloxane
1 0
0
0
0
o-decartal
3 1
1
1
1
o-dodecane
1 0
1
0
0
methylnaphthalcne lsooer
1 1
1
0
1
n-tridccanc
: 0
0
0
0
alkyl b-ityratc
4 1
0
0
0
sllane coopound
1 0
1
0
1
isobutyratc compound
4 0
0
1
1
saturated hydrocarbon
1 1
1
0
1
saturated hydrocarbon
1 1
1
0
1
diethyl phthalatc
4 1
0
1
1
2.2,4-triecthylpenta-l,3-diol
4 0
0
0
0
di-isobutyraie
138
-------
B5 .
Scan
Ho.
66
74
120
136
HO
1*0
170
160
200
225
233
248
272
276
287
309
352
380
393
406
422
437
454
479
4BG
508
545
5*2
568
6)3
643
651
660
671
682
716
759
793
840
643
873
677
903
908
CHEMICALS IDENTIFIED IN AMBIENT AIK SAMPLE FROM
SITE NO. 2 (LOCATION-1, VOL-L)
HSSS locos
rim
rfccgiical No. KD D KD D
tT Ichlorof 1 uorotac thane
10
0
0
0
0
acetone
6
1
0
0
0
n-hciaae
1
0
0
0
0
trethylfurat. 1 sorter
5
0
0
1
hexaf lucobenzenc
11
1
1
1
ethyl acetate
4
1
1
1
0
luurotoluene
11
1
1
1
1,1,1-trlchloroethane
10
0
1
1
benzene
1
0
1
1
l-butanol
2
1
1
1
2-pentonone
6
0
0
1
3-pentanone
6
1
1
1
p-dlozane
5
0
0
0
0
n-heptane
1
0
0
0
1
rv-propyl acetate
4
0
0
0
neth) lcyclohcunc
1
1
1
0
1
f8H16 ,SODer
1
0
1
0
1
toluene
9
1
1
0
0
unsaturated hydrocarbon
1
0
1
0
0
Vl9 '-~*ier
1
0
1
0
0
C8H]8 ltt>n"
1
0
0
0
1
icsaturated hydrocarbon
1
0
0
0
1
isomer
1
1
1
n-octane
J
1
1
C8H16 1so="'
1
1
1
0
1
acetic ncid
14
1
1
hexaaethylcyclotrIs Iloxanc
1
0
0
0
1
saturated hydrocaibor.
1
0
0
0
ethylbcrucne
9
0
0
1
1
xylene isoacr
9
1
0
1
1
saturated hydrocarbon
1
0
0
0
1
ttyrene
1
0
xylene iboaer
9
1
0
1
but)l acrylate
4
1
saturated hvdrccarbon
1
0
1
0
1
n-nunane
1
1
1
1
saturated hydrocarbon
1
0
1
benzMdehyde
12
1
0
1
C^H^-benrone isomer
9
1
0
CjHj-bcniene itoaer
0
0
iaiut a ted hydrocarbon
1
1
C,VL -benzene ibomcr
J /
1
saturated hydrocarbon
1
0
0
1
oeih>Istyrenc lsocei
9
0
0
0
0
'.continued)
139
-------
Sea;
Ko.
912
916
943
963
975
966
1010
1025
1045
1051
1076
1114
1152
1183
1252
1256
1275
J297
1300
1305
1311
1361
1522
1575
1676
17 — 7
Table B5 (cont'd.)
CbMical
HSSS
Clatt
Mo. KD D
locos
NP D
C^Hy-beniene -soccr
9
0
0
0
phenol
15
0
0
0
2-cetariol
1
aaturated hydrocarbon
1
1
1
0
C^K,-^cnzene isocer
0
0
0
octssetoylcycJotetraslloXAie
1
0
0
0
2-tihy1-L-hexaool
2
0
0
1
saturated hydrocarbon
1
1
0
acetophcnonc
1
I
tolualdehyde isooer
12
0
0
0
tolualdehyde.1sooer
12
0
creaol Isoscr
i j
1
n-nonanal
3
1
1
0
saturated hydrocarbon
1
1
1
0
dineihvl phenol Isooer
15
1
dimethyl phenol itcoer
15
1
1
C^Hg-beaicnc isoacr
9
0
0
0
tfnyl phenol Isomer
15
0
C^H^-benione isocer
9
0
0
0
ruphtlialtre
9
0
0
0
•"^H^-phcnol Ib.^cr
15
0
rv-dccaaal
3
0
1
oeih*lnapnthalene iso.--.er
9
0
1
0
r-iridocane
1
0
0
0
leobutyratc con pound
4
1
ka(u:ilcv! hydrocarbon
1
c
l-'.O
-------
Table E6. CHEMICALS IDENTIFIED IN AMBIENT AIR SAMPLE
FROM SITE NO. 2 (LOCATION-2, VOL-H)
Scan
Mo.
Cbenical
KSSS
Das*
No. KD D
locos
KD C
73
trichlorofluorooethane
10
0 0
0
76
acetone
6
0 0
0
143
hexafluoroben*ene
11
1 1
1
170
nethylcyclopentane
1
0 0
0
160
per fluorotoluene
11
1 1
1
163
1,1,1-tr ichloroethane
:o
0 0
1
202
benzene
0
1 1
1
236
saturated hydrocarbon
;
1 1
0
244
1,2-dlchloropropjne
10
0 0
1
256
trIchloroethylene
10
1 0
0
278
i*-heptanc
1
1 1
1
310
Qethylcyclohe&ane
1
1 1
1
326
4-tac'hy 1-2-pentanone
6
0 0
0
379
toluene
9
1 1
0
405
saturated hydrocarbon
1
1 0
1
421
saturated hydrocarbon
1
1 0
1
438
saturated hydrocarbon
1
0 0
0
459
acetic acid
r.
1 0
1
474
tetrachlorocthylene
10
1 1
1
480
n-cctane
i
1 1
1
545
bexaacthylcyclotrlsiloxane
l
0 0
0
563
saturated hydrocarbon
i
1 0
1
574
2-hcxanonc
6
0 0
1
568
ethylbpnzene
9
0 0
1
609
xylene isomer
9
1 1
1
615
phenylocetylene
9
1 0
0
632
sat urated hydrocarbon
1
1 0
1
60
saturated hydrocarbon
1
0 0
0
651
styrene
9
1 1
1
662
mylene Isomer
1 1
I
6*>8
saturated hydrocarbon
1
1 1
1
683
saturated hydrocarbon
1
1 1
0
712
:v-nor.anc
1
0 1
0
735
C.H.-benzcnc isoeer
3 i
9
1 1
1
751
saturated hydrocarbon
1
1 1
1
763
benzaldohyde
12
0 0
1
eo;
n-piopylbenzenc
0' 1
1
823
C^H,-benzene isoaer
9
1 1
1
841
C.H -benzene isoner
j »
9
1 1
1
6^0
saiura:ed hydrocarbon
1
1 1
1
866
eeth>1st)rune Isomer
1 0
0
868
phet»o]
15
ft 0
0
£90
saturated hydrocarbon
1
1 1
1
900
CjK^-benrenc isomer
9
1 1
1
910
saturated hydrocarbon
1
1 1
1
(continued)
141
-------
Table B6 (cont'd.)
RSSS locos
Clin
Ho. ND D 10) D
929
C8H14 UooeT
1 1
0
0
0
931
saturated hydrocarbon
1 1
1
0
0
940
saturated hydrocarbon
1 0
1
0
0
946
octaaethylcyclotetrasllo&ane
1 0
0
0
0
950
n-decane
1 0
0
0
0
963
C^H^-benzcne Isooer
9 1
1
0
1
970
oc tapethylcycjotctraslloxane
1 0
0
0
1
9B3
saturated hydrtcarbon
1 1
0
0
1
987
oethylstyrcne isooer
9 0
1
0
0
1013
saturated hydro*arbon
1 1
1
1
1
1032
acetophenone
6 1
1
1
1
1053
C^H^-benzcne lsoaer
9 1
1
0
1
1076
saturated hydrocatbon
1 1
1
1
1
1093
C^H^-benzene Isomer
9 0
1
0
X
1100
saturated hydrocarbon
1 1
)
1
0
1110
C^Hg-benzene Isomer
9 1
1 *
1
1
11U
rv-nonanal
3 0
0
0
0
1174
saturated hydrocarbon
1
0
1
1178
C^H^-benzene Isomer
9 1
1
0
1
1166
C^H^-benzene looser
9 1
1
0
1
1248
benzoic acid
14 0
0
0
0
1286
CjH^-phonsJ lroocr
15 0
0
0
0
1296
naphthalene
9 0
0
0
1
1315
decaðylcjclcpentaslloxane
1 0
0
0
1
1353
n-decanal
3 1
1
0
1
1379
n-dodecane
1 1
1
0
0
1441
saturated hydrocarbon
1 0
0
0
0
1516
nethylruphthalenc 1comer
9 1
1
0
I
1544
nethylnaphthalene isomer
9 1
0
0
0
15^9
n-tridecane
1 0
0
0
0
1639
alkyl butyratc
4 1
1
0
0
1646
silane compound
1 1
0
0
1
1671
lsobutvrate compound
4 0
0
1
1
1744
saturated hydrocarbon
1 1
1
1
0
1641
saturated hydrocarbon
1 0
0
1
1
1905
saturated hydrocarbon
1 1
X
1
1
1597
phthalate
4 1
0
1
1
Scid
Ko. Che«ical
142
-------
1/ •
Scao
Ko.
70
76
72
116
128
144
146
157
17?
162
165
204
214
259
279
296
310
336
377
in 3
417
43;
436
449
4;o
f-74
480
536
578
599
605
622
63?
651
657
672
699
703
739
770
782
767
792
811
813
CHEMICALS IDENTIFIED IN AMBIE.'IT AIR SAMPLE FROM
SITE NO. A (LOCATION-1, VOL-H)
MSSS Incot
Cbeaical
Class
No.
ND
D
KD
c
acetone
5
0
0
0
0
trichlorofluorenethane
10
0
0
1
1
carbon disulfide
13
0
0
0
0
2-nethylpcntane
1
0
1
1
1
3-methylfentane aod octhvl
ethyl ketone
1
0
1
1
1
n-hexane
1
0
1
hexafluorobcnzeae
11
1
1
1
1
ethyl acetate
4
1
1
1
1
C6H14° lsomcr
4
0
0
perfluorotolucnc
11
1
1
1
1
1,1fl-trlchloroeth^ne
10
1
0
1
1
benzene
9
1
1
1
1
n-butyl alcohol
2
0
0
1
i/lchloroe thylene
10
0
0
1
n-heptane
1
1
1
1
1
saturated SyfMocaiboo
1
0
0
octhylcyclohcxanc
1
1
1
1
1
saturated hydiocarbon
1
0
0
1
toluci'e
1
1
1
1
CgHjj. isooer
CgH,^ Isomer and saturated hydrocarbon
1
1
0
0
0
1
1
1
0
VlB lst""r
1
0
0
0
0
unsaturated hydrocarbon
1
0
0
0
0
unsaturated hydrocarbon
1
0
0
0
0
acetic acid
14
1
0
0
n-octane
1
1
0
0
n-butyl acetJte
4
0
0
c
hexamethylcyclotrisiloxanc
1
0
0
0
ethylbenzene
9
1
1
1
xylene isomer
9
1
0
phenylacetylene
0
0
0
u
saturated hydrocarbon
1
0
0
1
0
saturated hydrocarbon
1
0
0
0
0
xylene isomer
9
1
0
0
0
saturated hydrocarbon
1
0
0
0
saturated hydrocarbon
1
0
0
1
0
saturated hydrocarbon
1
0
0
0
0
n-nonane
1
1
0
0
0
saturated hydrocarbon
1
1
1
benziildehyde
12
0
0
1
saturated hydrocarbon
1
0
0
0
0
2-eLhylhoxanal
3
0
0
1
0
n-propslbenrene
9
0
0
1
0
C^H^-benzene isomer
9
1
1
1
bcn2onltrlle
7
0
0
0
0
(continued)
143
-------
Table B7 (cont'd.)
HSSS locos
Scao Class
Ho. Cheoical Vo. ND D KD D
819
C^Hj-tcozeoe 1 sorer
9
0
0
1
e
831
saturated hydrocarbon
1
0
0
0
0
639
pheool
15
0
0
0
r
84R
saturated hydrocarbon
1
1
1
1
1
651
Cyij-be-.izcoe isomer
9
0
0
0
0
875
bcnzofuran
5
0
0
0
0
677
saturated hydrocarbon
1
1
1
1
1
686
C^U^-benzenc i
9
1
1
1
1
096
n-octanal
3
1
0
0
0
917
n-decane
1
0
0
0
0
925
saturated hydrocarbon
1
0
0
0
0
930
octaaethylcyclotetraslloxane
1
0
0
0
0
936
saturated hydrocarbon
1
0
0
1
0
946
C^H^-benzene isoner
9
0
0
0
0
955
octaaethylcyclotetraslloxane
1
0
0
1
0
983
2-ethyl-'-hfcxanol
0
0
1
1
996
saturated hydrocarbon
1
1
1
1
1
1016
acctophenone
5
1
1
1
1
1021
saturated hydrocarbon
1
0
0
0
1026
unsaturated hydrocarbon
1
0
0
0
1039
C^Hg-bcntene Isomer
9
0
0
0
0
1065
saturated hydrocarbon
1
1
0
1
1
1078
saturated hydrocarbon
1
0
0
0
0
1079
unsaturated hydrocarbon
1
0
0
0
0
1083
cr^vol lsoaer
15
0
0
0
0
ioe:
saturated hydrocarbon
1
0
0
0
1098
C^H^-btn2ene lsoster
c
0
0
¦0
1115
saturaiea hydrocarbon
1
0
0
0
0
1131
n-nonanal
3
1
1
1
1
1163
n-undecane
1
0
0
1
0
1175
C,Hg-bcnzcne 1somer
9
0
0
0
0
1239
C,U^-phenol Isomer
15
0
0
1
0
1287
naphthalene
9
1
1
1
1
1309
dccosethylcyclopcntaslloxane
1
0
0
0
0
1346
n-decanal
3
1
1
1374
saturated hydrocarbon
1
0
0
0
1507
oethylnaphthalene isoocr
9
0
0
1
0
1524
n.n-di-nor-butyl fornaolde
8
0
0
0
0
156;
saturated hydrocarbon
1
0
0
0
1637
alk%l butyrate compound
4
0
1
1640
silane cocpound
1
1
0
1
166b
alkyl butyrate coopound
4
1
0
0
1738
saturated hydrocarbon
1
0
0
1
0
1639
unsaturated hvdrocarbon
1
0
0
0
0
1E94
saturated hydrocarbon
1
0
0
1
1
(continued)
144
-------
Table B7 (cont'd.)
MSSS Incoa
Scan Cliit ¦
Ko. Cbecical No. ND D KD D
1922 silanc compound 10 0 0 0
1*78 diethyl £-f>hthalate 4 0 0)1
2027 2,2,4-trlaethyl penta-1,3-dlol 4 0 0 0 0
dl-isobut.yr«te
2040 benzophenonc 5 110 0
145
-------
Table B8. CHEMICALS IDENTIFIED IN AMBIENT AIR SAMPLE FROM
SITE NO. A (LOCATION-1, VOL-L)
Qrifi
No.
Class
No.
nsss
Incos
Cbeeicjl
ND
D
KD
D
62
trichlorofluoroaethane
10
0
0
1
64
Acetone
5
0
1
0
1
77
dlchlorooethane
10
1
0
1
106
2-methyl pentone
1
0
1
1
- 0
134
hexafluorobenzcne
11
1
1
1
1
136
n-hexane
1
0
1
1
1
143
chloroform
10
0
0
1
1
146
ethyl acetate
4
0
0
0
165
C.H.,0 isocer
6 14
4
0
0
0
0
174
perfluorotoluene
11
1
1
1
178
1,1,1-trlchloroethane
10
1
0
0
0
197
benzene
9
1
1
1
1
223
n-butyl alcohol
2
0
0
1
1
276
n-heptane
1
0
0
0
307
scthylcyclohexane
1
0
1
1
375
toluene
9
1
1
1
478
saturated hydrocarbon
1
0
0
0
46S
acetic acid
14
1
1
548
hexaacthylcyclotrislloranc
1
0
0
0
0
613
ethylbenzcnc
0
0
0
0
674
saturated hydrocarbon
1
0
0
1
0
676
unsaturated hydrocaibon
1
0
0
0
0
688
saturated hydrocarbon
1
0
0
1
0
718
saturated hydrocarbon
1
0
0
1
0
762
saturated hydrocarbon
1
0
0
1
0
794
benzaldehyde
12
0
0
1
1
837
bcnzonltrlle
7
0
0
1
0
855
saturated hydrocarbon
1
0
0
1
0
874
saturated hydrocarbon
1
1
1
1
1
904
saturated hydrocarbon
1
1
1
1
1
912
CjHy-bcnzene isomer
9
0
0
0
0
913
saturated hydrocarbon
1
0
0
1
0
919
phenol
15
0
0
0
0
923
saturated hydrocarbon
1
0
0
1
0
94 3
saturated hydrocarbon
1
0
0
0
0
952
saturated hydrocarbon
1
0
0
1
0
95b
octancthylcyclotctraslloxanc
1
0
0
0
0
965
saturated hydrocarbon
1
0
0
1
0
982
octanethylcyclot etrasiloxane
1
c
0
1
1
1009
2-ethyl-l-hcxanol
2
0
0
1
0
1024
saturated hydrocarbon
1
1
1
1
0
1042
acetophenone
5
1
1
1
1
1086
saturated hydrocarbon
1
0
0
1
0
1109
crcool isooor
15
1
1
1
1
1143
Tl-nonanal
3
1
1
1
1
(continued)
146-
-------
Sr«o
*o.
1175
1244
1247
1290
1296
1302
1315
1352
1421
1454
1512
1526
1540
1636
1643
1665
1739
1679
1902
1959
2003
2021
Table B8 (cont'd.)
USSS locos
Out ¦ ¦ - - ¦ ¦ ¦ —
Cbealcal Ho. KU D KD D
1
0
0
0
0
dinethyiphenol Isoaer
15
1
1
1
0
dimethyl phenol lso&er
15
1
1
1
CjHj-pherw>l isobcr
15
1
1
naphthalene
9
0
0
0
0
C^H^-phenol Isomer
15
1
1
1
1
decaaethylcycloper.taslloxane
1
0
0
0
0
n-decanal
3
0
0
1
0
unsaturated hydrocarbon
1
0
0
0
0
saturated hydrocarbon
1
0
0
0
0
eethylnaphthalene isoDcr
9
0
0
0
0
n.r-dl-nor-butyl formaalde
e
0
0
0
0
saturated hydrocarbon
l
0
0
0
0
alkyl butyrate compound
4
0
0
0
0
silane compound
1
0
1
0
0
alkyl butyrate compound
4
1
1
1
1
saturated hydrocarbon
1
0
0
0
0
saturated hydrocarbon
1
0
0
1
0
sllane cocpound
0
0
0
0
diethyl 2"Pht^IflCe
4
0
0
1
0
2,2,4-trlcethyl penta-l,3-Jlol
di-lsosutyrate
4
0
0
0
0
bentophenone
5
0
0
0
0
K 7
-------
Table B9. CHEMICALS IDENTIFIED IN AMBIENT AIR SAMPLE FROM
SITE NO. 5 (LOCATlON-1, VOL-L)
nsss
locos
Sc«o
Class —-
No.
Cbeaical
no. n>
D
VD
D
64
Acetone
6 0
0
0
0
66
trlchlorof I'jorottethjno
10 0
0
1
1
1C*
carbon dlsulflde
13 0
0
1
0
152
bexafluorobeniene
11 1
0
1
0
190
per(luorotoluene
11 1
0
1
0
211
benzeor
9 0
1
1
1
266
trlchioroethylenc
10 1
1
1
1
387
toluene
9 1 *
1
1
1
485
saturated hydrocarbon
1 0
c
1
0
we
hexaaethylcyclotrlslloxane
1 0
0
0
0
610
ethylbe.itene
9 0
0
0
0
710
saturated hydrocarbon
1 0
0
0
0
774
bemaldehyde
12 0
0
1
0
654
saturated hydrocarbon
1 0
0
1
0
693
C^H^-benzene laoaer
9 0
0
1
0
0
902
saturated hydrocarbon
1 0
0
1
0
964
octoDethylcyc]otetr*»Jloxane
1 0
0
1
1
99:
2-ethyl-l-hexanol
2 0
0
1
0
1007
saturated hydrocarbon
1 0
0
1
0
1022
acetophcnono
6 0
0
1
1
1026
saturated hydrocarbon
1 0
0
0
0
1061
cre9ol Isomer
15 0
0
0
0
1076
cresol Jcomer
15 0
0
0
0
1128
n-do nans 1
3 0
0
1
1
1229
Jlmethylphenol isomer
15 1
1
1
1
1273
dlmethylphcnol isomer
15 1
0
0
0
128?
naphthalene
9 0
0
0
0
1302
decasethylcyclopontab iloxane
1 0
0
0
0
1497
nethylnaphthaleno ituner
9 0
0
1
0
1626
silane compound
1 1
1
0
0
1649
butyl-n-butyrate isomer
4 1
1
1
1
or other alkyl butyrate compound
1865
saturated hydrocarbon
1 0
0
0
0
1868
el lane compound
1 0
0
0
0
1943
phthslate compound
4 1
1
1
1
1981
2,2,4-trlapthy1penta-l,2-diol
4 0
0
0
0
dl-lsobutyrate
1A8
-------
I AMBIENT AIR
1-1, VOL-H)
SAMPLE
Sl'Att
Ho.
Class
Jfo.
HSSS
locos
Chemical
WD
D
ND
0
45
acetone
6
0
0
0
0
51
trichlorofluorooethane
10
0
0
1
1
66
dlcblorucethjne
10
1
1
0
1
70
carbon disulfide
13
0
0
0
0
94
c6"l< l8Cm":r
1
0
0
0
0
109
ace'.lc ac 1 d
14
0
0
0
0
119
hr.xaf luorobenzene
11
1.
1
1
1
122
n-hexane
1
0
0
0
0
127
chloroform
10
0
0
0
0
149
Dethylcyclopentane
1
0
1
1
1
157
perfluorotoluane
11
1
1
1
1
160
1,1,1-trichloroethan*
10
0
1
0
0
1"9
benzene
9
1
1
1
1
135
carbon tetrachloride
10
0
0
0
169
cyclohexane
1
0
1
1
1
204
C7H16 itoD"
1
0
1
1
1
217
c,H16 isoaer
1
1
1
1
1
2i6
n-heptanc
1
1
1
1
1
287
methylcyclohexane
1
0
1
1
1
355
toluene
9
1
1
1
1
375
acetic ocid
14
0
1
0
383
C6H16 l50n"
1
1
1
1
1
398
C8,!18 i3"~CT ' C8H16 lsroer
1
1
1
0
1
413
saturated hydrocarbon
1
0
0
0
0
456
n-octane
1
1
1
1
1
503
unsatura t cd hyd rocarbon fs)
1
0
0
1
i-
516
unsaturated nydrocarbon
1
0
0
0
0
522
saturated hydrocarbon
1
0
0
0
0
527
C9lllfl isoacr
1
0
0
0
533
C9H18 isomcr
1
0
1
1
0
555
C'^H^g isomer
1
0
0
0
560
cthylbenzcr.e
0
0
1
1
1
569
C9H18 1s0::i"
1
0
0
0
0
581
xylene lsc^er
9
1
1
1
1
588
unsaturated hydrocarbon
1
0
0
0
0
606
saturated hydrocarbon
1
0
0
0
0
609
unsaturated hydrocarbon
1
0
0
0
623
styrene
9
1
1
1
633
o-xylenc
9
1
1
1
1
655
saturated hydrocarbon
1
0
1
1
0
680
unsaturated hydrocarbon
1
0
0
0
0
690
saturated hydrocarbon
1
1
1
1
1
714
i sopropylbenzene
9
0
0
0
0
7 30
saturated hydrocarbon
1
1
1
0
1
76 J
benzuldehyd^
12
0
0
1
1
(continued)
149
-------
Seao
So.
776
765
79*
801
805
826
643
646
872
877
88?
892
905
912
920
927
932
944
951
96b
976
982
994
1011
1015
1026
1033
1045
1061
1071
1076
1078
1082
1109
1135
1140
1147
1175
1200
1243
1250
1268
1301
1306
Table BIO (cont'd.)
HSSS loco*
Ct«u ——
Cbe*ir*l Ho. KD D K0 D
saturated hydrocarbon
1
C
0
0
0
g-propylbe.ixene
9
O
0
1
1
phenol
15
0
0
0
0
benzonitrlle
7
0
0
0
0
CjH^ - benzene leaver
9
1
1
1
J
CjHj - benzene leaser
9
1
1
1
1
saturated hydrocarbon
1
1
1
1
1
CjHj - benzene laoaer
9
i
0
0
0
saturated hydrocarbon
1
0
1
1
1
nethylttyrene itooer
9
0
0
0
0
- benzene lsoaer
9
1
1
1
1
n-octanal
3
1
1
0
1
dlchlorobenzene lsoaer
11
0
0
0
0
saturated hydrocarbon
1
1
1
1
saturated hyctocarbon
1
G
0
0
0
octaaethylcyclotetraslloxane
1
0
0
0
0
saturated hydrocarbon
1
1
1
1
- benzene itocer
9
0
1
1
1
octaaethylcyclotetraslloxane
1
0
0
1
lndan or Isoser
1
0
0
0
0
2-ethyl-l-he*arw5l
2
0
1
1
1
oethylphenylaceiylene
0
0
0
0
saturated hydrocarbon
1
1
1
1
1
acctophenone
5
1
1
1
1
saturated hydrocarbon
1
0
0
1
- benzene isoaer
9
0
0
0
0
- benzere isoaer
9
1
0
1
- benzene isooer
9
0
0
0
0
cresol isoaer
15
0
0
0
0
- benzene itoeer
9
0
0
0
0
cresol Isomer
15
0
0
0
0
^10^12 *80Bcr ^oclh>llndan lscaer or
eth>lstyrene Isomer)
1
0
0
0
0
- benzene Isoaer
9
1
1
0
1
o-nonanal
3
1
1
1
saturated hydrocarbon
1
1
1
1
- benzene isomer
9
0
0
0
- benrer.e isoaer
9
0
0
1
^10^12 *fiotter (cethyl'.ndan)
0
0
0
0
dioethylphenol isoaer
15
1
1
diðylphenol isoaer
15
1
0
1
naphthalene
9
0
0
1
decaaeth)lcvcIcpentasllcxane
1
0
0
0
0
- benzene ikocsr
9
0
0
0
0
n-decanal
3
1
1
1
(continued)
150
-------
Table BIO (cont'd.)
Scan
No.
KSSS
locos
Cheaicil
Mo. *D
D
m> d
1320
CjHjj - benzene isomer
9 0
0
0 0
1J33
saturotcd hydrocarbon
1 1
)
l l
1421
saturated hydrocarbon
1 0
0
0 0
1430
aethylnaphthalene iuomcr
9 1
1
l l
1437
V-neihyl acetylacetone
5 0
0
0 0
1446
nethylnaphthalene isomer
9 1
0
1 0
1457
saturated hydrocarbon
1 1
1
1 1
1516
sllane compound
1 0
0
0 0
1548
blphenyl
9 0
0
0 0
1553
alkyl butyratc coopound
4 1
1
1 0
1593
saturated hydrocarbon
1 0
0
0 0
1630
saturated hydrocarbon
and - alkyl naphthalene Isomer
1 1
0
1 0
1725
saturated hydrcrsrbon
1 1
0
0 1
1765
saturated hydrocarbon
1 1
1
1 0
1661
diethyl o-phtKolate
4 0
0
1 0
151
-------
Tabic ,B11. CHEMICALS IDENTIFIED IN AMBIENT AIR SAMPLES
FROM SITE NO. 6 (LOCATION-2, VOL-H)
locos
8cao
Ho.
Cbe«ic«)
VD
61
trlchlorof luoroow thane
0
0
1
1
67
acetone
S
0
0
0
0
77
dichlorcoethane
0
1
0
1
80
carbon disulfide
13
0
1
0
0
105
C6H14 UOTer
1
0
1
1
1
116
3-octhylpentane
1
0
1
1
1
132
htxafluorobenzene
11
1
1
1
1
133
r»-hexane
1
0
0
0
0
140
chlorofore
0
0
0
0
162
cetbylcyclopentane
1
0
0
1
1
171
perfluorotoluene
11
1
1
1
1
175
1,1,1-trlchloroethane
>0
1
1
0
0
195
benzene
9
0
1
1
1
204
eyelohexane
1
0
1
1
1
220
2*tae t by lhexa n«
1
0
1
1
1
233
3-oethylhtxane
1
1
1
1
1
247
acetic acid
14
0
1
1
1
276
n-heptane
1
1
1
1
1
307
nethylcyclohexane
1
1
1
1
1
3".
C8K18 Isomer
1
0
0
1
0
376
toluene
9
1
1
1
403
C8H18 1,C°"
1
1
0
418
CBH)8 and C6H161*°°'?r0
1
0
1
1
1
447
unsaturated hydrocarbon
1
0
0
0
0
476
saturated hydrocarbon
1
1
1
1
500
acetic acid
14
0
0
0
54]
unsaturated hydrocarbon
1
0
0
0
0
563
saturated hydrocarbon
1
c
0
0
0
587
ethylbenzene
9
1
1
1
1
610
xylene Isomer
9
1
635
saturated hydrocarbon
1
0
0
- 1
0
653
saturated hydrocarbon
1
0
0
0
0
654
styrene
9
0
0
0
0
664
xylene i&oaer
9
1
1
0
1
675
unsaturated hydrocarbon
1
0
0
0
0
720
saturateJ hydrocarKon
1
1
1
1
792
benzaldehyde
12
0
0
1
606
saturated hydr*»carboo
1
0
0
1
0
616
n-propylbenzene
9
0
0
0
0
636
- benzene lsoaer
9
0
c
1
0
854
- benzene lsos'.-r
9
1
0
1
873
saturated hydrocarbon
1
1
1
1
8^6
Cylj - benzene Isomer
9
0
0
0
o"
695
saturated hydrocarbo.i
1
0
0
1
0
(continued)
152
-------
Table Bll (cont'd.)
K.-SS
locos
Scad
Class
—
No.
. Cbeeicil
Mo.
!tr
D
KD
D
906
phenol
IS
0
0
0
c
903
aeihylstyrene ixner
V
0
0
0
0
912
- benzene Isoaer
9
1
1
1
1
922
n-oc tarul
3
1
0
0
0
935
dlchlorobenzeru* isoaer
11
0
0
1
0
963
saturated hydrocarbon
1
0
0
0
1
974
- benzene itcaer
9
0
0
0
0
96)
octaaethylcyclotelraslloxane
" 1
0
0
1
0
9->5
eethylstyrene Itccer
9
0
0
0
0
1002
2-ethyl-l-hexanol
2
0
0
0
0
1004
eethylp'.ienylacctylene
9
0
0
0
0
1Q07
saturated hydrocarbon
0
0
0
0
1C12
taturareJ hydrocarbon
1
0
0
1
0
1026
acetophenonc
5
1
X
1
1
1031
- benzene isccer
9
0
0
1
0
104;
C4d9 - benzene lM*aer
9
0
0
1
0
107?
saturated hydrocarbon
1
0
0
0
0
1083
- bcnze.ie isoaer
I
0
0
0
0
1093
cresol isoaer
15
0
0
1
0
1096
- benzene ls^eer
9
0
0
1
0
1129
n-nonanal
3
1
1
1
1
1163
saturated hydrocarbon
1
0
1
1
116%
- benzene isoaer
9
0
0
1
0
1175
r - benzene is:-aer
0
0
1
0
1238
dLmethy lphertol isoaer
15
1
0
1
1
1282
- phenol lscoer
15
1
0
1
0
1288
naphthalene
9
0
0
1
1
1295
C,Hj - phenol isomer
15
0
' •>
1
0
1307
decaai'thylcyclopcntasiloKane
1
0
0
0
1
1346
r>-decanal
3
0
0
1
0
1374
saturated Hydrocarbon
1
1
0
1
1
1406
saturated hydrocarbon
1
0
0
0
0
1466
saturated hydrocarbon
1
0
0
1
0
14/7
nethylnaphthaline isomer
9
1
1
1
1
1499
aethy1 naphthalene isoaer
0
0
0
0
1517
saturated hydrocarbon
1
1
0
1
1
1599
silan* compound
1
0
0
0
0
1623
biphenyl
9
0
0
0
0
1628
alVvl Lutyrate co^^ound
4
0
0
1
0
1661
diphr.ivl finer
5
0
0
0
0
16*8
saturated h>drocarbon
1
0
0
0
0
1676
- naphthalene isotecr
9
0
0
0
0
1702
- naphthalene i60oer
0
0
0
0
17C7
saturated l.ydrocurt on
1
0
0
]
0
1605
saturated hydrocarbon
1
0
'J
0
0
1S67
ta:urated hydrocarbon
0
0
0
0
19?1
{•iethyl o-phtha» *'e
4
0
0
0
0
153
-------
Table B12• CHEMICALS IDENTIFIED IN AMBIENT AIR SAMPLE
I'ROM SITE NO. 7 (LOCATION -2, VOL-H)
ass s
locos
Scan
Class
Ko
Cbenical
No.
W>
D
KD
D
42
IsooerU)
1
0
1
0
0
49
trlchloro'luorooethine
10
0
0
0
0
56
n-rcntano
1
1
1
0
0
90
C5K10 Uo~r
1
0
0
0
0
97
C6H14 i,yo"
1
1
1
0
0
103
C.H.. isooer
6 i4
1
1
1
0
0
118
hexafluorobenzere
11
0
1
0
0
125
n-hexane
1
1
1
0
0
153
oethylcycJopentanc
1
0
1
0
0
159
pcrfluorotoluene
11
1
1
0
0
1H
1,1, 1-trl'hloroethaae
10
0
0
0
0
1S3
benzene
9
1
1
0
0
194
cyciohexane
I
1
1
0
0
2:0
C7H16
1
1
J
0
0
223
C7H16 1,OMr
1
1
1
0
0
232
n-heptanol
2
0
0
0
0
266
Isoccr
2
0
0
0
0
29&
taethvIcyclohcxane
1
0
1
1
1
%00
acetic acid
14
0
0
0
0
317
c8hie Uoc,r
0
0
1
1
366
toluene
9
1
1
1
392
C8H18 l,oocr
1
1
1
1
1
406
C8H18 1'°"r
1
1
1
1
1
;6i
CgH^0 isoner
1
1
1
1
1
504
saturated hydrocarbon
1
0
0
5i:
bat grated hydrocarbon
1
0
0
526
saturated hydrocarbon
1
0
0
1
1
543
saturated hydrocarbon
1
0
0
1
1
5S6
e'hyloen/erv*
1
0
1
1
588
xylene Isomer
9
1
1
1
1
609
saturated hyJrocarbon
1
0
0
1
1
626
saturated hydrocarbon
1
0
0
1
1
628
sc> rene
9
0
0
637
xylene isomer
9
1
1
1
1
654
isooer
14
1
1
1
1
*75
butvl propionate iscaer
4
0
0
1
1
682
saturated hydrocarbon
1
1
1
1
1
686
saturated hydrocarbon
1
1
1
1
1
6*i
C,Hj ,0, iscra**r
4
0
0
1
1
7:4
saturated hydrocarbon
1
1
1
1
1
74.2
saturated hydrocarbon
1
0
0
1
1
755
bcnzaldehydo
12
1
0
1
76S
bittjraled hydrocarbon
1
0
0
1
1
762
alV.vl outsraie
4
1
1
1
1
763
saturated hydrocarbon
1
0
0
0
0
(continued)
154
-------
Table B12 (cont'd.)
HSSS
locoa
Scan
Claaa —
_
No.
Cheaical
io. KD
D
n> d
787
alkyl butyrate
4 1
1
i i
798
- benzene laooer
9 0
0
i i
616
CjHj - benzene laooer
9 0
0
i i
636
saturated hydrocarbon
1 1
1
i l
64}
butyl crotonate or laooer
4 0
1
i i
660
phenol
15 0
0
666
saturated hydrocarbon
1 1
1
i i
676
C^Hj • bentene isooer
9 1
1
i i
633
alkyl butyrate
4 1
1
667
saturated hydrocarbon
1 1
0
910
saturated hydrocarbon
1 1
1
i i
028
saturated hydrocarbon
1 0
0
i i
940
C^Hj - benzene Isomer
9 0
0
945
unsaturated hydrocarbon
1 1
1
i i
948
octaoethylcyclotetresllo une
1 0
0
i i
961
saturated hydrocarbon
1 0
0
973
2 - ethyl-1-htxanol
2 1
0
i i
98:
saturated hydrocarbon
1 1
1
989
saturated 6 unsaturated hydrocarbons
1 1
3
i i
1005
acetophenone
5 1
1
i i
1008
saturated hydrocarbon
1 1
1
i i
1062
cresol Itoaer
15 1
0
i i
1G6S
cresol laooer
15 1
0
i i
1075
- btozene isooer
9 0
0
i i
1100
n~nonanal
3 1
1
i i
1127
saturated hydrocarbon
1 1
1
i i
1141
saturated hydrocarbon
1 1
0
i i
1197
dicethy1phenol isooer
IS 1
1
i i
1241
ethylphenol lsoaer
15 0
0
i i
1253
naphthalene
9 0
0
1272
deca=eth>lcyclopentaslloxane
1 0
0
1312
r.-decanal
3 1
0
i i
1338
saturated hydrocarbon
i 1
1
l i
1371
saturated hydrocarbon
1 0
0
i i
1407
unsaturated hydrocarbon
1 0
0
1432
saturated hydrocarbon
1 0
0
i i
1444
saturated hydrocarbon
1 0
0
i i
1451
saturated hydrocarbon
I 0
0
1464
eethylnaphthalene looser
9 0
0
0 1
1470
saturated hydrocarbon
1 1
0
l l
1490
e+th>lnaphthalene iaoaer
9 0
0
l i
1493
unsaturated hydrocarbon
1 0
0
i i
1518
saturated hydrocarbon
1 1
1
i l
1557
Saturated hydrocarbon
1 0
0
0 0
1605
cilane cccpound
1 0
0
0 0
(continued)
155
-------
Table B12 (cont'd.)
HSSS
locos
SCAO
Class
No.
Cheated
Ko.
ND
D
KD D
1630
alkyl butyrate caapound
4
0
1
0 0
1646
saturated hydrocarbon
1
0
0
C 0
1657
saturated hydrocarbon
1
0
0
0 0
1673
saturated hydrocarbon
1
0
0
0 0
1682
dimethyl naphthalene laoaer
9
0
0
0 0
1695
unsaturated hydrocarbon
1
0
0
0 0
1705
dlDethylnaphthalene isooer
9
0
0
0 0
1712
eatuiited hydrocarbon
1
1
1
0 0
1828
saturated hydj^carbon
1
0
0
0 0
156
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