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dc.rights.licenseopenen_US
hal.structure.identifierUnité de Recherche Oenologie [Villenave d'Ornon] [OENO]
dc.contributor.authorVESTNER, Jochen
hal.structure.identifierUnité de Recherche Oenologie [Villenave d'Ornon] [OENO]
dc.contributor.authorDE REVEL, Gilles
dc.contributor.authorKRIEGER-WEBER, Sibylle
dc.contributor.authorRAUHUT, Doris
dc.contributor.authorDU TOIT, Maret
dc.contributor.authorDE VILLIERS, André
dc.date.accessioned2020-10-19T10:07:48Z
dc.date.available2020-10-19T10:07:48Z
dc.date.issued2016-01-01
dc.identifier.issn0003-2670en_US
dc.identifier.urihttps://www.researchgate.net/publication/291555852_Toward_Automated_Chromatographic_Fingerprinting_A_Non-Alignment_Approach_to_Gas_Chromatography_Mass_Spectrometry_Data
dc.identifier.urioai:crossref.org:10.1016/j.aca.2016.01.020
dc.identifier.urioai:researchgate.net:291555852
dc.identifier.urihttps://oskar-bordeaux.fr/handle/20.500.12278/11416
dc.description.abstractEnIn 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.
dc.language.isoENen_US
dc.sourcecrossref
dc.sourceresearchgate
dc.subject.enNon-targeted analysis
dc.subject.enGas chromatography
dc.subject.enFingerprinting
dc.subject.enMulti-way analysis
dc.subject.enMetabolomics
dc.subject.enNon-alignment
dc.title.enToward Automated Chromatographic Fingerprinting: A Non-Alignment Approach to Gas Chromatography Mass Spectrometry Data
dc.typeArticle de revueen_US
dc.identifier.doi10.1016/j.aca.2016.01.020en_US
dc.subject.halSciences du Vivant [q-bio]/Biologie végétaleen_US
bordeaux.journalAnalytica Chimica Actaen_US
bordeaux.page42-58en_US
bordeaux.volume911en_US
bordeaux.hal.laboratoriesOenologie - EA 4577en_US
bordeaux.institutionBordeaux INPen_US
bordeaux.institutionUniversité de Bordeauxen_US
bordeaux.peerReviewedouien_US
bordeaux.inpressnonen_US
bordeaux.import.sourcedissemin
hal.exportfalse
workflow.import.sourcedissemin
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