VESTNER, Jochen; DE REVEL, Gilles; KRIEGER-WEBER, Sibylle; RAUHUT, Doris; DU TOIT, Maret; DE VILLIERS, André

doi:10.1016/j.aca.2016.01.020

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VESTNER, Jochen
Unité de Recherche Oenologie [Villenave d'Ornon] [OENO]

DE REVEL, Gilles

Unité de Recherche Oenologie [Villenave d'Ornon] [OENO]

KRIEGER-WEBER, Sibylle

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Analytica Chimica Acta. 2016-01-01, vol. 911, p. 42-58

Résumé en anglais

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.< Réduire

Mots clés en anglais

Non-targeted analysis

Gas chromatography

Fingerprinting

Multi-way analysis

Metabolomics

Non-alignment

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Toward Automated Chromatographic Fingerprinting: A Non-Alignment Approach to Gas Chromatography Mass Spectrometry Data

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