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Comprehensive comparative compositional study of the vapour phase of cigarette mainstream tobacco smoke and tobacco heating product aerosol.??Supporting InformationBenjamin Savareear1, Juan Escobar-Arnanz 1, Micha? Brokl2, MalcolmJ. Saxton2, Chris Wright2, Chuan Liu2 and Jean-Francois Focant1*1. Centre for Analytical Research and Technologies (CART), University of Liege, Belgium2. Research and Development, British American Tobacco, Southampton, UK?CONTENTSFigure S1Generation and collection of THP1.0 aerosol and 3R4F MTS samples Figure S2Vapour phase (VP) sample recollection apparatusFigure S3 Scheme of the TD-GC×GC-TOFMS/FID dual detection set-up (a) and the TD-GC×GC-HRTOFMS set-up (b)Figure S4Scheme of data generation and processing Figure S5Scheme of data processing of individual chromatograms from FID and LRTOFMS data for both THP1.0 VP and 3R4F MTS VP samplesFigure S6TD-GC×GC-HRTOFMS chromatograms of the VP fraction of THP1.0 and 3R4F MTS samplesFigure S7Breakthrough assessment with CFP + Tenax/sulficarb TD tubes in series; TOFMS and FID signals of THP1.0 VP and 3R4F MTS VP samples. Figure S8Breakthrough assessment with quartz wool TD tube + Tenax/sulficarb TD tubes in series; TOFMS and FID signals of THP1.0 VP and 3R4F MTS VP samples. Figure S9Monitoring of the split ratio between FID (black) and TOFMS (grey) signals for TD-GC×GC-TOFMS/FID analyses using the test mixture (error bars show SDs)Figure S10Extracted chromatograms below C5 region of THP1.0 VP and 3R4F MTS VP samples and their number of detected peaks.Table S1Composition and main parameters of the custom standard mixture used for semi-quantification purposesTable S2Qualitative and semi-quantitative results of VP sample from reference cigarette smokeFigure S1Generation and collection of THP1.0 aerosol and 3R4F MTS samplesCollection of vapour phase (VP) samples of THP1.0 aerosol (left) and cigarette 3R4F MTS (right). For both smoking machines, the stream was passing through a set of two TD tubes placed in series. The first tube (Tube 1) contained quartz wool for particulate phase (PP) trapping and the second tube (Tube 2) contained Tenax/sulficarb for VP trapping.Description of THP1.0 deviceThe THP1.0 system comprises two functional parts: an electronic handheld device with a heating chamber, and a specially designed tobacco rod (consumable) to be inserted into the heating chamber. The electronic heating device contains a rechargeable Li-ion battery that supplies the energy to the heating tube when switched on. The heating chamber has two heater segments, which are separately controlled by the inbuilt software, and it peripherally heats the tobacco rod to less than 250 oC [D. Eaton, et.al., Assessment of tobacco heating product THP1.0. Part.2: Product design, operation and thermophysical characterisation, Regul. Toxicol. Pharmacol. 93(2018) 4-13]Figure S2Vapour phase (VP) sample recollection apparatusSample recollection was carried out using Recollect-10 connected to Unity-2. The VP sample trapped on the second 1st level TD tube (Tenax/sulficarb) was placed in the desorber oven and equally divided across three 2nd level TD tubes (Tenax/sulficarb). Figure S3Scheme of the TD-GC×GC-TOFMS/FID dual detection set-up (a) and the TD-GC×GC-HRTOFMS set-up (b)Figure S4Scheme of data generation and processingBoth THP and MTS samples followed the same scheme of analyses and processing, separately.Step 1: Sample collection Step 2: Sample recollectionStep 3: Recollected TD tubes containing VP were analysed by TD-GC×GCLRTOFMS/FID and TD-GC×GC-HRTOFMS, separately. Step 4:Data processing of FID, LRTOFMS and HRTOFMS chromatograms, separately.Step 4a1: GC ImageTM was used for pixel-based data processing of both LRTOFMS and FID data, separately. Chromatograms were phase shifted using feature available in GC ImageTM. Second level TD tubes (three individual chromatograms) chromatograms were aligned using GC ProjectTM. After this, chromatograms were processed and peak areas for each corresponding peak from three individual chromatograms representing the whole consumable summed. This procedure was repeated for both FID and LRTOFMS chromatograms, separately (see Figure S5),Step 4b1: ChromaTOF?-HRT was used for peak table-based data processing of HRTOFMS data.Step 5: The qualitative analysis of VP samples was carried out combining LRTOFMS and HRTOFMS linear retention indices data (match value ±10) and mass spectral library matches (forward and reverse>700), as well as accurate mass values. When possible, the structuration of the GC×GC chromatogram was used as an additional assistance to the peak identification procedure.Step 6 :Semi-quantitative analyses was carried out based on FID data to reduce the risk of possible bias introduced by saturation of the MS analyser due to the presence of analytes at the high end of the large dynamic range exhibited by the THP1.0 and 3R4F MTS samples. A custom nine-point calibration mix (see Table S1) was prepared for relevant chemical families found in tobacco samples. Each chemical compound was semi-quantified using the corresponding chemical family calibration. Prior to semi-quantification, each signal was normalized versus p-xylene used as external standard to minimize errors associated with instrumental drift.Figure S5Scheme of data processing of individual chromatograms from FID and LRTOFMS data for both THP1.0 VP and 3R4F MTS VP samplesGC ImageTM was used for pixel-based separate processing of both LRTOFMS and FID data from 2nd level TD tubes. Alignment of individual chromatograms for each LRTOFMS and FID signal (phase shift), background correction and blob detection were carried out to allow the detection of the highest possible number of unique features (S/N 200). Next step consisted of manual verification and removing unwanted signals (column bleed, peak tailing and artifacts). After this, reliable peak finding was carried between FID and LRTOFMS chromatograms for each sample. The same approach was applied for other two second level TD tube chromatograms for both THP1.0 and 3R4F MTS data, summation of peak area (FID signal) from all three individual chromatograms is the representative of the VP fraction of THP1.0 and 3R4F MTS samples. The same approach was repeated for replicate analysis.Figure S6TD-GC×GC-HRTOFMS chromatograms of the VP fraction of THP1.0 and 3R4F MTS samples18097525403R4F MTS VPTHP1.0 VP3R4F MTS VPTHP1.0 VPEach chromatogram obtained from replicate injections of THP1.0 and 3R4F MTS VP samples was processed separately using ChromaTOF?-HRT software. Peaks were matched between LR and HRTOFMS chromatograms using both dimension retention times (1tR and 2tR) and mass spectral information. HRTOFMS mass spectral library matches and accurate mass values supported the peak identification procedure.Figure S7Breakthrough assessment with CFP + Tenax/sulficarb TD tubes in series; TOFMS and FID signals of THP1.0 VP and 3R4F MTS VP samples. Orange-signal from each detector for the corresponding samples and green –signal from each detector for corresponding breakthrough assessment tubes (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article).Figure S8Breakthrough assessment with quartz wool TD tube + Tenax/sulficarb TD tubes in series; TOFMS and FID signals of THP1.0 VP and 3R4F MTS VP samples. Orange-signal from each detector for the corresponding samples and green –signal from each detector for corresponding breakthrough assessment tubes (For interpretation of the references to colour inthis figure legend, the reader is referred to the web version of this article).Figure S9Monitoring of the split ratio between FID (black) and TOFMS (grey) signals for TD-GC×GC-TOFMS/FID analyses using the test mixture (error bars show SDs).Figure S10Extracted chromatograms below C5 region of THP1.0 VP and 3R4F MTS VP samples and their number of detected peaks.Table S1Composition and main parameters of the custom standard mixture used for semi-quantification purposes.Chemical class Chemical class nameAnalyteConcentration range (?g/?L)*Linear equation Coefficient R2Average#RSD%12345678910111213Acyclic hydrocarbonsAlicyclic hydrocarbonsHeterocyclic compoundsMonocyclic aromatic hydrocarbonsPolycyclic aromatic hydrocarbonsAlcoholsAldehydesKetonesEstersNitrilesOrganosulfur compoundsMiscellaneous compoundsUnknownsHeptaneCyclohexanePyridineStyrene m-Cresol2-Butanol-2-methylButyraldehyde2-HexanoneEthylacetateAcetonitrileBromobenzeneAcetonitrile p-Xylene 0.1-500.1-500.1-500.1-500.1-500.1-500.1-500.1-500.1-500.1-500.1-500.1-500.1-50y = 2.0039x - 0.5935y = 1.7419x - 1.1885y = 1.5541x + 0.6262y = 2.5713x + 2.5272y = 2.2219x - 1.1202y = 1.6606x + 0.1245y = 1.0073x + 0.2536y = 1.6627x + 1.4631y = 0.8484x + 0.1891y = 0.8385x + 1.1703y = 1.395x + 0.8309y = 0.8385x + 1.1703y = 2.3606x + 2.13490.99840.99630.99930.99510.99870.99970.99910.99770.99980.99970.99700.99970.99694545635554545*- concentration range from 0.1, 0.25, 0.5, 1, 2.5, 5, 10, 25 and 50?g/?L were prepared and injected four replicates of each concentration, # -Average RSD values of each calibration pointTable S2Qualitative and semi-quantitative results of VP sample from reference cigarette smoke.Peak pound nameChemical formulaFIDLRTOFMSHRTOFMSChemical classLRILRIlibAmount (?g/stick)aMean±SDMS forward matchMS reverse matchMS forward matchMS reverse matchMass accuracy (ppm)1234567891011121314151617181920212223242526272829303132333435363738394041424344454647484950515253545556575859606162636465666768697071727374757677787980818283848586878889909192939495969798991001011021031041051061071081091101111121131141151161171181191201211221231241251261271281291301311321331341351361371381391401411421431441451461471481491501511521531541551561571581591601611621631641651661671681691701711721731741751761771781791801811821831841851861871881891901911921931941951961971981992002012022-Butene, 2-methyl-Pentane2-Propanone*? 1-Butene, 2-methyl- 1,3-Pentadiene, (E)-2-Pentene1,3-CyclopentadieneCyclopentene Propanal, 2-methyl-*Methane, nitro- 1,2,3-Trimethylcyclopropane2-Propenal, 2-methyl-*PropanenitrileUnknownPentane, 3-methyl2,3-Butanedione*1-Hexene2-Butanone*?$Hexane$ Furan, 2-methyl-* 2-Pentene, 3-methyl-, (Z)- 2-Pentene, 3-methyl-, (E)-Furan, 3-methyl-*1,3-Butadiene, 2-ethyl-2-Butene, 2,3-dimethyl-Propanenitrile, 2-methyl-1,3-HexadieneCyclopentane, methyl-1,3-Pentadiene, 3-methyl-, (E)-* 1,3,5-Hexatriene1,3-Cyclopentadiene, 5-methyl-2-Butenal, (E)-?Cyclopentene, 1-methyl-Butanal, 3-methyl-*Benzene?$1-Hexene, 5-methyl(Z),(Z)-2,4-Hexadiene2-Butanenitrile 3-Buten-2-one, 3-methyl- Hexane, 3-methyl-2,4-Hexadiene, (E,Z)-2-Hexene, 5-methyl-, (E)-Cyclohexene2-Pentanone1-Heptene2,3-Pentanedione* Heptane$ Furan, 2-ethyl-2-Hexene, 3-methyl- Furan, 2,5-dimethyl-* 2-Heptene, (E)- Thiocyanic acid, methyl ester* 3-Methyl-3-hexene2-Heptene 2,4-Dimethylfuran*Butanenitrile, 2-methyl-1,4-Heptadiene2-Vinylfuran*Cyclohexene, 4-methyl- Butanenitrile, 3-methyl-1,3,5-Heptatriene, (E,E)-Cyclopentane, ethyl- 2-Pentanone, 4-methyl-* 1H-Pyrrole, 1-methyl-*Cyclopentane, 1,3-bis(methylene)-2-Butenal, 2-methyl-Pyridine*?$Disulfide, dimethyl*1-Methylcyclohexa-2,4-dieneCyclobutane, (1-methylethylidene)-3-MethylenecyclohexeneHeptane, 2-methyl-1,4-Cyclohexadiene, 1-methyl-Toluene*?$1-Heptene, 2-methyl- 1-Methylcyclohexa-1,3-dienePropanenitrile, 2-hydroxy-Thiophene, 3-methyl-*2-Heptene, 6-methyl2-Hexanone*$ 1-Octene Cyclopentanone* OctaneFuran, 2-ethyl-5-methyl-*2-Octene1,3-Cycloheptadiene1,3,5-Cycloheptatriene2,3,5-Trimethylfuran1H-Pyrrole, 1-ethyl-*1,4-cyclohexadiene, 1,2-dimethyl-1,3-Octadienetrans-3,5-DimethylcyclohexeneHeptane, 2,6-dimethyl-2-Vinyl-5-methylfuran*Cyclohexene, 1,4-dimethyl-2-Cyclopenten-1-one1,6-Dimethylhepta-1,3,5-trieneHexanenitrilePentanenitrile, 4-methyl-Cyclopentanone, 2-methyl-2,3-Dimethyl-cyclohexa-1,3-diene2-Heptene, 2,6-dimethyl-Cyclopentanone, 3-methyl- 2,4-Hexadiene, 2,5-dimethylEthylbenzene$Heptane, 2,3-dimethyl- 1,5-Dimethyl-1,4-cyclohexadienep-Xylene*$3-Octyne-7-methyl-o-Xylene*1,6-Heptadiene, 3,3-dimethyl-Furan, 4-methyl-2-propyl-Cyclohexene, 3-(1-methylethyl)-1-Nonene3,3-Dimethyl-6-methylenecyclohexeneStyrene*?$Nonane$m-Xylene1,5-Heptadiene, 3,3,6-trimethyl-Propanal, 3-(methylthio)- 3,4-Octadiene, 7-methyl-Octa-2,4,6-triene-Thiophene, 2,3-dihydro-5-methyl-Cyclohexene, 3,3,5-trimethylEthanone, 1-(2-furanyl)- 1-Nonen-4-yneBicyclo[3.1.0]hexane, 6-isopropylidene-1-methyl- 8-Azabicyclo[3.2.1]oct-2-eneBenzene, (1-methylethyl)- 3,7-Dimethyl-1,6-octadiene, (3R)Octane, 2,6-dimethyl-1,5-Heptadiene, 3,3,5-trimethyl-1,6-Octadiene, 3,7-dimethyl-, (S)-(+)-CampheneBenzene, 1-ethenyl-2-methyl-1,6-Octadiene, 3,7-dimethylBenzene, propyl- Camphene Benzene, 1-ethyl-2-methyl- Benzaldehyde* Mesitylenealpha-MyrceneTrisulfide, dimethyl* cis-2,6-Dimethyl-2,6-octadieneBenzene, 1-ethyl-2-methyl-2,6-Octadiene, 2,7-dimethyl-Thiophene, 2-methoxy-5-methyl- 2,6-Dimethyl-2-trans-6-octadieneBenzene, 1,2,4-trimethyl-2-Methyl-1-nonene-3-yneBenzene, cyclopropyl-delta-3-Carene*o-Cymene*Nonane, 2,6-dimethyl-delta-4-CareneCyclohexene, 1-methyl-4-(1-methylethyl)- p-Menth-1-eneLimonene*trans-beta-Ocimene*IndaneBenzene, 1-methyl-2-propyl-Benzene, 1-propynyl-p-Mentha-1,5,8-trieneBicyclo[5.1.0]octane, 8-(1-methylethylidene)- Benzene, 1-methyl-4-propyl-1-Undecyne1,7-Nonadiene, 4,8-dimethyl-Bicyclo[3.3.0]oct-2-en-7-one, 6-methyl-Benzene, 1-ethyl-2,4-dimethyl- Benzene, 4-ethyl-1,2-dimethyl-3-Undecene Benzene, 2-ethyl-1,4-dimethyl-Cyclohexene, 1-methyl-4-(1-methylethylidene)-Benzene, 1-methyl-4-(1-methylethenyl)- Undecane$Cyclohexene, 3-(3-methyl-1-butenyl)-EExo-7-(2-propenyl)bicyclo[4.2.0]oct-1(2)-eneUnknownCyclohexane, 2-ethenyl-1,1-dimethyl-3-methylene-Benzene, 1,2,3,5-tetramethylBenzene, 1,3-diethyl-5-methyl-Benzene, 1-methyl-3-(1-methyl-2-propenyl)-Bicyclo[5.1.0]octane, 8-(1-methylethylidene)- Unknown2,4,6-Octatriene, 2,6-dimethyl-, (E,Z)-Benzene, 1,2,4,5-tetramethyl-2,6-Dimethyl-1,3,5,7-octatetraene, E,E-2,4,6-Octatriene, 2,6-dimethyl-, (E,E)-Methyl-5-methyl-8,9,10-trinorborn-5-en-2-endo-yl ketoneBenzene, 1-methyl-4-butylMethyl-5-methyl-8,9,10-trinorborn-5-en-2-exo-yl ketoneUnknown1H-Indene, 3-methyl- 1H-Indene, 1-methyl- Benzene, (1-methyl-4-(1-methyl-2-propenyl)- 3-DodeceneDodecane $Undecane, 2,6-dimethyl-Naphthalene1H-Indene, 2,3-dihydro-1,3-dimethyl-Naphthalene, 1-methyl-Naphthalene, 1,3-dimethyl-*C5H10C5H12C3H6OC5H10C5H8C5H10C5H6C5H8C4H8OCH3NO2C6H12C4H6OC3H5N-C6H14C4H6O2C6H12C4H8OC6H14C5H6OC6H12C6H12C5H6OC6H10C6H12C4H7NC6H10C6H12C6H10C6H8C6H8C4H6OC6H10C5H10OC6H6C7H14C6H10C4H7NC5H8OC7H16C6H10C7H14C6H10C5H10OC7H14C5H8O2C7H16C6H8OC7H14C6H8OC7H14C2H3NSC7H14C7H14C6H8OC6H8N2C7H12C6H6OC7H12C5H9NC7H10C7H14C6H12OC5H7NC7H10C5H8OC5H5NC2H6S2C7H10C7H12C7H10C8H18C7H10C7H8C8H16C7H10C3H5NOC5H6SC8H16C6H12OC8H16C5H8OC8H16C7H10OC8H16C7H10C7H8C7H10OC6H9NC8H12C8H14C8H14C9H20C7H8OC8H14C5H6OC9H14C6H11NC6H11NC6H10OC8H12C9H18C6H10OC9H16C8H10C9H20C8H12C8H10C9H16C8H10C9H16C8H12OC9H16C9H18C9H14C8H8C9H20C10H10C10H18C4H8OSC9H16C8H12C5H8SC9H16C6H6O2C9H14C10H16C7H11NC9H12C10H18C10H22C10H18C10H18C10H16C9H10C10H18C9H12C10H16C9H12C7H6OC9H12C10H16C2H6S3C10H18C9H12C10H18C6H8OSC10H18C9H12C10H16C9H10C10H16C10H14C11H24C10H16C8H10OC10H18C10H16C10H16C9H10C10H14C9H8C10H14C11H18C10H14C11H20C11H20C9H12OC10H14C10H14C11H22C10H14C10H16C10H12C11H24C11H18C11H16-C11H18C10H14C11H16C11H14C11H18-C10H16C10H14C10H14C10H16C10H14OC11H16C10H14O-C10H10C10H10C11H14C12H24C12H26C13H28C10H8C11H14C11H10C12H124955005195215275325535625625715715735815815855885905956006046066106126136196226246296356406446496516536636636666696716746766796846856906947007017047067067117117157167237247257297307337387397417447447477497527567617667677717737787787857867897917948008008068068088168168218278308308328328388408408438458498518538558578588628698738778848878888928968999009069079109149179179179219229259299329359369439479509569579639689699749789819869899899929961000100510091011101510231024102710271035103910501053106210641068107110791079108510881088109110921097109811021102110811131116111811211123112711271129113411351140114811551155116011661171117711921194120012141216121713021387 502500509523526522552552552566543#567565-584595596598600606609613614612614623620631643647645647647652658658662664671676673678679685690698700703702707705711702707711723715725729731723737735743733746746746745748768#765773770776773727#786787790789791800802810806800816821832827824827826826831837845847846856850853858855855863865869881877931#897889903893900902906907-925896#897#911921956#989#928939933906946952955947953967970971972984984985985990960#10041005100010101011102610181030102510251030104910481058105810771099#107310831026#1076108710851086109310881095110011041122-1071#1117113011311131-11311133113111441110#11471110#-11551172119011851200121012111135#1310138519.5±1.1714.8±0.78152.1±3.1228.9±2.01216.9±8.5659.4±2.6723.2±1.8810.2±0.3614.3±2.021.0±0.0512.7±0.7111.6±0.4611.1±0.650.8±0.112.8±0.1239.6±1.2011.5±0.5943.6±2.238.1±0.5329.9±1.568.0±0.533.6±0.158.1±0.783.3±0.345.7±0.275.6±0.322.8±0.175.5±0.243.6±0.2014.7±0.9710.6±0.907.8±0.1210.8±0.6321.6±0.3845.8±0.550.6±0.032.2±0.163.4±0.368.8±0.331.2±0.051.4±0.150.7±0.012.0±0.148.8±0.576.0±0.278.1±0.474.7±0.302.3±0.122.9±0.071.0±0.0915.3±0.952.5±0.031.2±0.121.7±0.073.5±0.194.3±0.331.2±0.121.4±0.082.9±0.166.5±0.451.5±0.041.6±0.030.2±0.114.7±0.337.9±0.341.0±0.161.1±0.164.3±0.534.7±0.195.4±0.483.0±0.162.2±0.082.4±0.1147.4±2.930.9±0.041.8±0.053.0±0.457.5±0.351.4±0.040.2±0.084.0±0.141.1±0.063.4±0.153.5±0.221.2±0.051.8±0.022.2±0.081.1±0.141.1±0.102.1±0.030.8±0.061.8±0.050.5±0.021.7±0.061.3±0.070.2±0.021.3±0.131.6±0.351.4±0.300.9±0.103.3±0.151.3±0.050.4±0.060.7±0.000.5±0.060.5±0.012.6±0.154.7±0.330.7±0.069.1±0.691.1±0.052.0±0.281.8±0.061.9±0.153.1±0.324.1±0.401.6±0.100.3±0.012.9±0.241.1±0.161.2±0.040.6±0.030.2±0.011.2±0.060.2±0.010.9±0.041.6±0.040.3±0.020.3±0.031.4±0.120.5±0.031.5±0.161.1±0.062.0±0.140.2±0.020.8±0.020.7±0.063.8±0.190.9±0.170.3±0.040.4±0.041.5±0.070.4±0.071.4±0.190.8±0.054.0±0.260.2±0.033.2±0.211.0±0.061.1±0.090.2±0.013.8±0.350.3±0.030.4±0.020.9±0.021.0±0.026.0±0.4019.4±1.181.2±0.070.1±0.010.3±0.020.2±0.021.4±0.051.2±0.030.1±0.010.5±0.020.5±0.040.9±0.020.2±0.020.1±0.010.7±0.040.1±0.011.1±0.040.2±0.011.1±0.041.0±0.021.0±0.020.1±0.011.1±0.030.1±0.01trace0.1±0.010.9±0.020.1±0.010.5±0.020.1±0.010.4±0.010.6±0.030.1±0.010.2±0.010.2±0.010.1±0.000.2±0.030.1±0.010.1±0.010.5±0.030.4±0.010.4±0.010.7±0.030.1±0.001.0±0.020.7±0.02927891920845929915909916963949822954978-902860922887961929931910917893873943923925973876937987914911893824894992890954908889963960967976957978947944913954867908916858875873901912872842865949853832965979956902824889846917892865947975926976945942956876941844878823874857895866919846858920805756856954863925916845975858837951800941791792773875832956970975850929814821771784-856855708873805900837906849876830918792920956898821951923923921731881922-923828872895858933899926912940796923835833800778-794831863901868825940909750789-795800777-834-841849804859922795944-8408740849839865908---938891931848930915939932963949823947978-920891922894961932931912922909906961930935973910942987914947953827940992890961908889963960967976957978947944913969921908916870914875901919908897886949853945965979956902832892920918892870947975939976945960956876941858893863892912918876947932864920831760873954864929938846975918901951810949829831774875837957970975863933848849852829-8728777889008119148479088729168309387949249699208489519259309217619129240947829881914861933906926918940845946854895845801-811918871903929900956919799814-853835828-930-899869820912922876944-8739290892911945946---923906811862930843846873778964715939959-854885867887855952881861933880888958961907941785929935929916909-857902889937904753934925963762925928869957923950890878917921772969817920787885914923827919962965913906883914919948875838949958801935936931925890891883968914918907857896944897857960735808717729918918969831916928936899758956803788760930859962953910917869862875850708898830826734932877942893915785930-957810944949914-946875940875793908947841908809715926883739905909860919937936865806887817775705925918921914918920927----837816752800-950908729945-800731-895907870935927938951890911919939913928873931843912880778964735943959-952958867930945952897863938912912963961922953825929951929916909-857902937939904779934925963809928928872957939950890879920927801969834924869908935945828919962965942906887914940952884894949958814946936933925890912887968964918912860902944925885960768812722773927924976906920935939899795956808799760930859974953913917942870875856788928830835742936880942893915795931-957810944953914-954888940875814909949870913816736927894817905909866930937947865830903844777718927918922914922920927----837834768840-950915773948-808917-915936879936927938952890920919-1.9-2.31.5-0.7-0.2-1.7-0.10.60.31.8-0.11.02.5--0.2-1.8-0.6-0.3-1.6-2.70.5-0.60.3-0.51.02.5^-0.10.30.40.30.20.40.2-1.0-0.3-1.6-0.50.7-0.50.3-0.9-0.4-1.1-0.2-0.8-0.7-0.6-0.7-1.5-1.1-1.4-1.1-0.7-0.8-0.30.5^-0.8-1.2-1.23.0^-0.6-0.9-0.8-1.4-0.8-0.4-0.7-1.5-1.1-0.8-0.9-0.8-0.8-0.4-0.8-0.60.6^-1.0-0.9-0.4-0.6-0.4-0.9-1.0-0.8-0.8-1.0-1.0-0.8-0.3-1.0-0.9-0.2-0.9-0.4-0.6-0.5-1.6^0.4^-1.4-1.0-0.8-1.0-1.7-0.40.1-0.6-0.0-0.7-0.6-0.1-1.2-1.4-0.8-1.1-1.7-0.7-1.2-0.2-1.0-0.2-0.8-0.30.3-0.90.20.3-0.8-0.60.1-0.40.8-0.4-0.4-1.0-0.6-0.8-0.7-0.9-0.9-1.0-0.2-0.6-0.9-1.0-1.2-0.5-0.9-0.9-0.6-1.3-0.2-0.6-1.2-0.3-0.8-0.6-2.4^-0.9-1.3-0.2-1.3-1.00.40.4-0.30.70.7-0.1-0.51.10.0-0.3-1.1-1.81.80.4--0.80.40.40.00.3--0.40.1-0.7-0.51.20.1-0.9--0.5-0.70.2-0.0^0.48^-0.1^-0.4-0.5-0.6-3.011811122712271013181813113111012112727411108111281813131911310132101283273112221241210318181312233212132811010821814124141321241417113231212411112414247411114131414241222214442241124414241221324442131411848134441115455a sample mean (n=4) along with standard deviation of the measurements, * compounds found in THP1.0 VP sample, ? compounds found in Hoffmann list,$ compounds were positively identified using their respective standard, 3R4F MTS VP compounds tentatively identified in ref [5], - information not available, trace- concentration below 0.1?g/stick, # estimated non-polar retention index, but semi-standard column retention index information not available from NIST database, ^ base peak or characteristic peak mass accuracy values due to the absence or weak molecular ion, chemical classes labelled herein numerical defined in Table 2 or Table S1. ................
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