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Supplementary material for this article is available on the journal—s website at http://www.wileyonlinelibrary.com.

FilenameFormatSizeDescription
jcp0091270011434157-sup-0001-FigS1.pdf179KFigure S1. Raw data of relative abundance of several relevant taggants, alcohols, and ketones in human breath after addition to a gas impermeable bag. Panel A: Peaks for each noted species using traditional gas chromatography-mass spectroscopy (GS-MS). Panel B: Peaks for each noted species using miniature gas chromatography (mGC).
jcp0091270011434157-sup-0002-FigS2.pdf76KFigure S2. Superimposed raw data from the miniature gas chromatograph (mGC) demonstrating the concentration response of the device to increasing concentrations of 2-butanone gas standards placed in a gas impermeable bag with human breath. A and I represent acetone and isoprene, respectively, that are native to human breath and assist to identify the matrix as human breath.
jcp0091270011434157-sup-0003-FigS3.pdf257KFigure S3. Correlation plots of relevant taggants and metabolites (10-200 ppb) in human breath (see labels) measured by conventional gas chromatography-mass spectroscopy or miniature gas chromatography (mGC). Noted are the associated linear equations and coefficients of determination for each relationship.
jcp0091270011434157-sup-0004-FigS4.pdf85KFigure S4. Correction of 2-butanone concentrations for carbon dioxide (CO2) concentrations in eight women following vaginal administration of 2-butyl acetate (30 mg). One factor potentially confounding reproducible measurement of taggant and/or metabolite concentrations was collection of breath from different phases of breath. That is, one would not expect exhaled breath markers to transit from blood to pulmonary gas across non-alveolar epithelium. This part of breath is composed of gas from the naso-/oropharyngeal cavity to the terminal bronchioles of the lung and is estimated to be approximately 2 mL/kg body weight of a tidal volume of about 6-8 mL/kg. Because carbon dioxide is freely diffusible across the alveolar epithelium and constant at an end-tidal concentration of approximately 35 mm Hg, we used this gas to provide both CO2-uncorrected and CO2-corrected taggant/metabolite concentrations by multiplying each value by 35/measured CO2 concentration in each breath. The CO2 was measured from each bag using a commercially available CO2 meter (Capnograph Model 8400, Smiths Medical PM Inc, Waukesha, WI, USA) and expressed in mm Hg.
jcp0091270011434157-sup-0001-TabS1.pdf32KSupplementary Table S1
jcp0091270011434157-sup-0002-TabS2.pdf112KSupplementary Table S2
jcp0091270011434157-sup-0003-TabS3.pdf112KSupplementary Table S3
jcp0091270011434157-sup-0004-TabS4.pdf30KSupplementary Table S4

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