title: Comprehensive two-dimensional gas chromatographic profiling and chemometric interpretation of the volatile profiles of sweat in knit fabrics.
abstract: Human axillary sweat is a poorly explored biofluid within the context of metabolomics when compared to other fluids such as blood and urine. In this paper, we explore the volatile organic compounds emitted from two different types of fabric samples (cotton and polyester) which had been worn repeatedly during exercise by participants. Headspace solid-phase microextraction (SPME) and comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GC×GC-TOFMS) were employed to profile the (semi)volatile compounds on the fabric. Principal component analysis models were applied to the data to aid in visualizing differences between types of fabrics, wash treatment, and the gender of the subject who had worn the fabric. Statistical tools included with commercial chromatography software (ChromaTOF) and a simple Fisher ratio threshold-based feature selection for model optimization are compared with a custom-written algorithm that uses cluster resolution as an objective function to maximize in a hybrid backward-elimination forward-selection approach for optimizing the chemometric models in an effort to identify some compounds that correlate to differences between fabric types. The custom algorithm is shown to generate better models than the simple Fisher ratio approach. Graphical Abstract A route from samples and questions to data and then answers.
authors.affiliation: Department of Chemistry, University of Alberta, 11227 Saskatchewan Drive NW, Edmonton, AB, T6G 2G2, Canada.
authors.forename: A Paulina
authors.initials: AP
authors.lastname: de la Mata
authors.affiliation: Department of Human Ecology, University of Alberta, 302 Human Ecology Building, Edmonton, AB, T6G 2N1, Canada.
authors.forename: Rachel H
authors.initials: RH
authors.lastname: McQueen
authors.affiliation: Department of Chemistry, University of Alberta, 11227 Saskatchewan Drive NW, Edmonton, AB, T6G 2G2, Canada.
authors.forename: Seo Lin
authors.initials: SL
authors.lastname: Nam
authors.affiliation: Department of Chemistry, University of Alberta, 11227 Saskatchewan Drive NW, Edmonton, AB, T6G 2G2, Canada. james.harynuk@ualberta.ca.
authors.forename: James J
authors.initials: JJ
authors.lastname: Harynuk
mesh_terms: D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D006801:Humans; D052617:Solid Phase Microextraction; D013542:Sweat; D013784:Textiles; D014835:Volatilization
keywords: Comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GC×GC TOFMS); Fisher ratio; Human body odor; Metabolomics; Solid-phase microextraction (SPME); Textiles; Variable selection