title: Toward automated chromatographic fingerprinting: A non-alignment approach to gas chromatography mass spectrometry data.
abstract: In contrast to targeted analysis of volatile compounds, non-targeted approaches take information of known and unknown compounds into account, are inherently more comprehensive and give a more holistic representation of the sample composition. Although several non-targeted approaches have been developed, there's still a demand for automated data processing tools, especially for complex multi-way data such as chromatographic data obtained from multichannel detectors. This work was therefore aimed at developing a data processing procedure for gas chromatography mass spectrometry (GC-MS) data obtained from non-targeted analysis of volatile compounds. The developed approach uses basic matrix manipulation of segmented GC-MS chromatograms and PARAFAC multi-way modelling. The approach takes retention time shifts and peak shape deformations between samples into account and can be done with the freely available N-way toolbox for MATLAB. A demonstration of the new fingerprinting approach is presented using an artificial GC-MS data set and an experimental full-scan GC-MS data set obtained for a set of experimental wines.
authors.affiliation: Université de Bordeaux, ISVV, EA 4577, Unité de recherche Œnologie, 33882 Villenave d'Ornon, France; INRA, ISVV, USC 1366 Œnologie, 33882 Villenave d'Ornon, France; Department of Microbiology and Biochemistry, Hochschule Geisenheim University, Von-Lade-Straße 1, 65366 Geisenheim, Germany. Electronic address: jochen.vestner@gmx.de.
authors.forename: Jochen
authors.initials: J
authors.lastname: Vestner
authors.affiliation: Université de Bordeaux, ISVV, EA 4577, Unité de recherche Œnologie, 33882 Villenave d'Ornon, France; INRA, ISVV, USC 1366 Œnologie, 33882 Villenave d'Ornon, France.
authors.forename: Gilles
authors.initials: G
authors.lastname: de Revel
authors.affiliation: Lallemand, In den Seiten 53, 70825 Korntal-Münchingen, Germany.
authors.forename: Sibylle
authors.initials: S
authors.lastname: Krieger-Weber
authors.affiliation: Department of Microbiology and Biochemistry, Hochschule Geisenheim University, Von-Lade-Straße 1, 65366 Geisenheim, Germany.
authors.forename: Doris
authors.initials: D
authors.lastname: Rauhut
authors.affiliation: Institute of Wine Biotechnology, Department of Viticulture and Oenology, Stellenbosch University, Private Bag X1, Matieland (Stellenbosch) 7602, South Africa.
authors.forename: Maret
authors.initials: M
authors.lastname: du Toit
authors.affiliation: Department of Chemistry and Polymer Science, Stellenbosch University, Private Bag X1, Matieland (Stellenbosch) 7602, South Africa.
authors.forename: André
authors.initials: A
authors.lastname: de Villiers
mesh_terms: D001331:Automation; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D025341:Principal Component Analysis; D052617:Solid Phase Microextraction
keywords: Fingerprinting; Gas chromatography; Metabolomics; Multi-way analysis; Non-alignment; Non-targeted analysis