Toward Automated Chromatographic Fingerprinting: A Non-Alignment Approach to Gas Chromatography Mass Spectrometry Data
| dc.rights.license | open | en_US |
| hal.structure.identifier | Unité de Recherche Oenologie [Villenave d'Ornon] [OENO] | |
| dc.contributor.author | VESTNER, Jochen | |
| hal.structure.identifier | Unité de Recherche Oenologie [Villenave d'Ornon] [OENO] | |
| dc.contributor.author | DE REVEL, Gilles | |
| dc.contributor.author | KRIEGER-WEBER, Sibylle | |
| dc.contributor.author | RAUHUT, Doris | |
| dc.contributor.author | DU TOIT, Maret | |
| dc.contributor.author | DE VILLIERS, André | |
| dc.date.accessioned | 2020-10-19T10:07:48Z | |
| dc.date.available | 2020-10-19T10:07:48Z | |
| dc.date.issued | 2016-01-01 | |
| dc.identifier.issn | 0003-2670 | en_US |
| dc.identifier.uri | https://www.researchgate.net/publication/291555852_Toward_Automated_Chromatographic_Fingerprinting_A_Non-Alignment_Approach_to_Gas_Chromatography_Mass_Spectrometry_Data | |
| dc.identifier.uri | oai:crossref.org:10.1016/j.aca.2016.01.020 | |
| dc.identifier.uri | oai:researchgate.net:291555852 | |
| dc.identifier.uri | https://oskar-bordeaux.fr/handle/20.500.12278/11416 | |
| dc.description.abstractEn | 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. | |
| dc.language.iso | EN | en_US |
| dc.source | crossref | |
| dc.source | researchgate | |
| dc.subject.en | Non-targeted analysis | |
| dc.subject.en | Gas chromatography | |
| dc.subject.en | Fingerprinting | |
| dc.subject.en | Multi-way analysis | |
| dc.subject.en | Metabolomics | |
| dc.subject.en | Non-alignment | |
| dc.title.en | Toward Automated Chromatographic Fingerprinting: A Non-Alignment Approach to Gas Chromatography Mass Spectrometry Data | |
| dc.type | Article de revue | en_US |
| dc.identifier.doi | 10.1016/j.aca.2016.01.020 | en_US |
| dc.subject.hal | Sciences du Vivant [q-bio]/Biologie végétale | en_US |
| bordeaux.journal | Analytica Chimica Acta | en_US |
| bordeaux.page | 42-58 | en_US |
| bordeaux.volume | 911 | en_US |
| bordeaux.hal.laboratories | Oenologie - EA 4577 | en_US |
| bordeaux.institution | Bordeaux INP | en_US |
| bordeaux.institution | Université de Bordeaux | en_US |
| bordeaux.peerReviewed | oui | en_US |
| bordeaux.inpress | non | en_US |
| bordeaux.import.source | dissemin | |
| hal.export | false | |
| workflow.import.source | dissemin | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Analytica%20Chimica%20Acta&rft.date=2016-01-01&rft.volume=911&rft.spage=42-58&rft.epage=42-58&rft.eissn=0003-2670&rft.issn=0003-2670&rft.au=VESTNER,%20Jochen&DE%20REVEL,%20Gilles&KRIEGER-WEBER,%20Sibylle&RAUHUT,%20Doris&DU%20TOIT,%20Maret&rft.genre=article |
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