Subject Index. STP1019-EB/Apr. 1989

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1 STP101-EB/Apr. 18 Subject Index A Alkylbenzene chemical ionization-proton exchange analysis, 42, Kendrick mass analysis, metastable spectra, n-alkylbenzenes GC/MS analysis, Arabian Heavy asphaltenes, n-alkylbenzothiophenes, 4, 108, 115 GC/MS analysis background, 4-5 hydrocarbon and sulfur carbon types, 5, magnified view, 101, 104 pyrolysis GC/MS and, 5 homologs, singlek doublet, and multiplet, 105, 108 mass spectra, major isomers, metastable spectra, molecular and fragment ions, 108, 111 Alkylindans, chemical ionization-proton exchange analysis, 42, Alkyltetralins, chemical ionization-proton exchange analysis, 42, Ammonia, oil shale pyrolysis, Ammonia chemical ionization geoporphyrin analysis, 2 metalloporphyrins, 3, mass spectra, 86 porphyrin mass spectrometry, 88-2 Arabian heavy asphaltenes n-akylbenzenes, n-aklylbenzothiophenes, Aromatics, hydrotreatment effect, ASTM Test Methods D , 25 D , 25, 33-37, , 168 Autoscaling, multivariate analysis, 148 Benzene, chemical ionization-proton exchange analysis, Biomarker analysis, gas chromatography/ mass spectrometry, 3 Biomarkers, 5-60 Buddingtonite, pyrolysis of, C ~oc combinations, Kendrick masses, 182, CH34S combinations, Kendrick masses, 182, Chemical ionization (CI) (see also Ammonia chemical ionization; Isobutane chemical ionization) coal-derived liquids, 145 metalloporphyrins, 84-2 reagent gas pressure, 138 role in SFC-MS, 21 SFC-MS interfaces and flow restrictors, sterane analysis, mass spectrometry, 4 Chemical ionization-proton exchange (CIPE), 3 jet fuel analysis, peak identification, 45 CHY software program,! 85, 188 Coal-derived liquids chemical ionization-proton exchange analysis, low-voltage mass spectrometry, SFC-MS analyses, Coal extracts LVHRMS-direct insertion probe, molten-caustic treatment, 117 preparation,! 17 raw versus molten-caustic-treated, Coal tar, SFC-MS analyses, 7-8, Collisionally activated dissociation (CAD) metalloporphyrins, 85 Copyright by ASTM International 17

2 18 FOSSIL FUEL MASS SPECTROMETRY Computer programming (see Hardware; Software programs) Contamination, tandem mass spectrometry, 56, 58 Crude oil, sterane traces in, D Deuterium exchange, chemical ionizationproton exchange analysis, Diesel fuel SFE-MS analysis, methane CI mass spectra, 10, 13 Dipyrrole fragments, pyrrole formation, 8-2 Direct fluid injection (DFI) mass spectrometry, 10, SFC-MS interfaces and flow restrictors, Direct-insertion-probe technique, LVHRMS Bevier coal extracts, coal-derived materials, Direct-probe inlet mass spectrometry, DS-55 software system, ECNCI sterane analysis, 4 methane-enhanced, 50-5 l Electron impact spectra CIPE analysis and, 3 daughter spectra, 62, 64 full-scan, Electron ionization (EI) geoporphyrin analysis, 2 metalloporphyrin, 3, 84-2 mass spectra, 86 porphyrin mass spectrometry, SFC-MS interfaces and flow restrictors, sterane analysis, daughter mass spectra, mass spectra, 4 Electron ionization mass spectrometry (EIMS), 134 Expert systems, comparisons with other analytical methods, 171 future research trends, GC/MS fossil fuel analysis evaluation and reliability, 170 experimental systems, future research, hydrocarbon carbon number assignment, 165 main principles of, molecular ion search, need for, n-paraffin identification, quantitation and sorting, structure assignment, type analysis, 164 human expert comparisons, schematic, 161 Factor analysis Factor I spectra, 152, 156 Factor II spectra, 152, 156 hydrotreatment data, 148, Factor spectrum hydrotreatment data, 148, time/temperature trends, 153, 155 Fast atom bombardment (FAB), 1 Field ionization (FI), coal-derived liquids, 145 Flame ionization detection CIPE analysis and, 38 gas chromatography and, 27 supercritical fluid chromatography, 5-6 Fourier transform infrared spectroscopy (FTIR), 134 Gas chromatography (GC) apparatus, 3-m DuraBond system, 26 component discrimination, flame ionization detection, 27 fossil fuel analysis, mass spectrometry (GC/MS) (see Gas chromatography/mass spectrometry) sample introduction methods, sterane analysis, 48-4 Gas chromatography/mass spectrometry (GC/MS) n-alkylbenzothiophenes/n-alkylbenzenes, apparatus used, ASTM comparisons, biomarkers, 60 G

3 INDEX 1 CIPE analysis and, 3 coal-derived liquids, 145 comparisons with MS/MS, 2 computer hardware and software, 27 expert systems, fuel variations, HTA sample introduction methods, hydrocarbon analysis, 3 injection port temperature versus area ratios, ion summation chromatograms, jet fuel analysis, limits of detection, 31, short column and simulated distillation, software programs for, splitless versus on-column injection, sterane analysis, Geoporphyrins defined, EI and ammonia CI analysis, 0 H Hardware (computer), Hewlett Packard- Interface Buss (HPIB), 135 Heuristics, expert systems, HFR interface, SFC-MS analysis, 15 High Resolution Mass Spectral analysis, Kendric masses and, Hydroaromatics, hydrotreatment effect, Hydrocarbon carbon number assignment, homologs, coal extracts, techniques, 124 Hydrocarbon-type analysis (HTA), 3 fuel variations, jet fuels, GS/MS, sample introduction methods, versus ASTM test methods, Hydronium ion, ammonia determination, 140 Hydrotreatment effect, 4 average mass spectra, coal-derived liquids, sample identification, Hydroxy-polynuclear aromatic hydrocarbons, IF-THEN-Else rules, 162 Indans, chemical ionization-proton exchange analysis, Injection techniques area ratio accuracies, 31 gas chromatography, Integrated Two-Stage Liquefaction (ITSL) coal-derived liquids, schematic, Ion current instability, direct-insertionprobe techniques, Ionization techniques, 1-3 Isobutane chemical ionization ammonia determination, ammonia from oil shale pyrolysis, ammonia volume versus concentration, 14 isobutane fragment monitoring, quadruple analyzer transmission, 138 reagent gas pressure, 138 secondary electron multiplier (SEM) gain, 138 Jet fuel analysis CIPE method, coal-derived, GS/MS hydrocarbon-type analysis, Kendrick masses, 4 ~2C mass, defect, 175 factor, 175 high-resolution mass spectrometry and, root mean square errors, 18 Knowledge engineering, 162 J K Laser desorption, 1-2 Liquid chromatography/mass spectrometry (LC/MS), 145 LISP language, 162 L

200 FOSSIL FUEL MASS SPECTROMETRY Low-voltage high-resolution mass spectrometry (LVHRMS), 4 direct-insertion-probe technique formula class distributions, 123 summary of compound types, 122-123

4 200 FOSSIL FUEL MASS SPECTROMETRY Low-voltage high-resolution mass spectrometry (LVHRMS), 4 direct-insertion-probe technique formula class distributions, 123 summary of compound types, Low-voltage, high-resolution mass spectrometry direct-insertion probe and coal-derived materials, Low-voltage mass spectrometry coal-derived liquids, multivariate analysis and, 4 schematic diagram, 147 M MAP, n-alkylbenzenes analysis, 5, Marine diesel fuel, SFC-MS analysis, 10, 12 Mass spectrometry (MS) (see also Tandem mass spectrometry (MS/MS)) n-alkylbenzothiophenes and n- alkylbenzenes, apparatus, MAT TSQ45, 26 chemical ionization-proton exchange and, coal-derived liquids, 145 gas chromatography (see Gas chromatography/mass spectrometry (GC/MS)) jet fuel analysis, low-voltage high-resolution (see Lowvoltage high-resolution mass spectrometry (LVHRMS)) metalloporphyrins, overview, 1 software programs for, sterane analysis, normal MS, 4-51 supercritical fluid chromatography (see Supercritical fluid chromatography/mass spectrometry (SFC/MS)) Medium-resolution SIR, 62, 65 Metalloporphyrins chemical ionization, 84-2 electron ionization, 84-2 Metastable ions, multiple reaction monitoring, Methane chemical ionization, metalloporphyrins, Methylene, repeating unit concept, 173 Microbore SFC-MS, hydroxy-pac fractions, Molecular ions, Molten-caustic-treated coal extracts, techniques Bevier coal extracts, mole percent determinations, Monoaromatics, hydrocarbon carbon numbers, Monooxygenated compounds, LVHRMdirect-insertion-probe techniques, 124 MS/MS (see Tandem mass spectrometry) Multiple reaction monitoring crude oil extracts used, 60-61, 65 sterane responses, 65, triterpenes, 65, Multivariate analysis, standardization, 148 Nitrogen-containing polycyclic aromatic hydrocarbon (NPAC) techniques, mass spectra from, 16, 18-1, 21 SFC-MS analysis, Nominal mass Z series (NMZ) first array combinations, 182, 184 rectangular array concept, unassigned peaks, 175, N-paraffins, expert system identification, N O Octaethylporphyrin, EI and ammonia CI analysis, 86-2 Oil-oil correlation, multiple reaction monitoring, Oil shale (see Shale oil) On-column injection, gas chromatography, One-ring aromatic neutrals, Kendric mass rectangular array, On-line mass spectrometry, ammonia from oil shale pyrolysis, Organosulfur compounds (see Sulfur) PCI, sterane analysis daughter mass spectra, MS/MS, 4 Petroleum analysis, high-resolution mass spectrometry and, Plasma desorption ionization, 2 P

5 INDEX 201 Polar modifiers, supercritical fluid chromatography and, 7- Polynuclear aromatic hydrocarbons (PNAs) hydrotreatment effect, MS/MS analysis, 2 Pressure programming, SFC-MS analysis, PROB software program, 185, 188 Programming for fuel analysis (see Software programs) Prophyrins, SFC-MS analyses, Pyridine dialyzate, direct-insertion-probe techniques, Pyrolysis Buddingtonite, GC/MS n-alkylbenzothiophenes, 5 Arabian Heavy asphaltenes, metastable spectra, sulfur in, 105 oil shale, 4, Pyrrole formation, mono and tripyrrolic fragments, 8-2 Q Quadruple analyzer transmission, isobutane chemical ionization, 138 Quantitation, hydrocarbon mixtures, READTAP software program, 182, 185 Reconstructed ion current (RIC) hydrocarbon-type analysis, 31, 33-34, Rectangular array ion formulas, second array combinations, Retort, ammonia determination SS retort, steam retort, RETROFIT software program, R Secondary electron multiplier (SEM) gain, 138 Secondary ion mass spectrometry (SIMS), 1 Selected' ion recording (SIR), 60-62, 65 Separation techniques, overview, 1-2 Shale oil, pyrolysis, 4, sterane traces in, Short column GC/MS, SIGMA software system, 148, 151 Simulated distillation, GC/MS, Software for fuel analysis CHY program, 185, 188 DS-55 system, HP 347A thermocouple conditioning and digitizing system, 135 HRMS data analysis, 182, 185 IBM CAPMC4 Chromatography Applications Program, 27 mass spectrometry data with, 4 PROB program, 185, 188 READTAP program, 182, 185 RETROFIT program, SIGMA system, 148 SPECTR program, 182, 185 XFER program, 182, 185 Solid probe analysis confirmation, sterane analysis, 4 tandem mass spectrometry, Sorting carbon numbers and isomers, hydrocarbon mixtures, isomer summing, 16 Specific Z series (SPZ), one-ring aromatic neutrals, , 13 SPECTR software program, 182, 185 Splitless injection techniques, 2-31 SS retort, ammonia determination, Stability index (SI) defined, 85 doubly charged ions in EI, 88-8 electron ionization and, 3-4 fragmentation under Ammonia CI, 88-8 metalloporphyrin reactivity, 85 pyrrole formation, 8-2 Steam retort, ammonia determination, Steranes biomarkers, 5-60 carbon number distribution, 58 marine oil, 65, molecular formulas and standard weights, 48 multiple reaction monitoring peak identifications, 65-66

6 202 FOSSIL FUEL MASS SPECTROMETRY tandem mass spectrometry abundance measurements, crude and shale oils, parent spectra, terrestrial oil, 67, Structure assignments, hydrocarbon mixtures, Sulfur n-alkylbenzenes and, 5, coal extract removal, techniques, Supercritical fluid chromatography (SFC), 203 flame ionization detector, 5-6 Supercritical fluid chromatography/mass spectrometry (SFC/MS), 3, 5-21 direct fluid injection (DFI) and, experimental procedure, 6-7 fossil fuel analysis, 10-1 l hydroxy-containing polynuclear aromatic compounds~20-21 interfaces and flow restrictors, microbore techniques, 15-2 l nitrogen-containing polycyclic aromatic hydrocarbon (NPAC), 16-1 polar fluid and column development, 7- polar sediments from marine diesel fuels, 10, 13 pressure programming, split injection techniques, 15 Supercritical fluid extraction (SFE) fossil fuels, 10, mass spectrometry and, 6-7 Tandem mass spectrometry (MS/MS) contamination and chemical interface, 56, 58 metalloporphyrins, 85 overview, 2 solid probe configuration, sterane analysis CAD daughter spectra, 51 El-CAD daughter spectra, sterane traces, 3, Tetralins, chemical ionization-proton exchange analysis, Thermospray, 2 Trimethylamine, isobutane chemical ionization, 140 Triple quadrupole mass spectrometry (TQMS) ammonia determination, nitric oxide, Tri-sector geometry, multiple reaction monitoring, Triterpene biomarkers, 5-60 marine oil, 65, multiple reaction monitoring, 65, 67 terrestrial oil, 7-83 Ultraviolet absorption detection, 5-6 Variance Diagram Technique, hydrotreatment data, XFER software program, 182, 185 T U V X

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