Chemometric analysis of comprehensive two dimensional gas chromatography–mass spectrometry metabolomics data

Comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GC×GC-TOFMS) is a powerful tool for separation and identification of analytes in complex natural samples. In this paper, different chemometric methods were compared for fast non-targeted GC×GC-TOFMS metabolomic profil...

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Autores: Izadmanesh, Yahya, Garreta-Lara, Elba, Ghasemi, Jahan B., Lacorte Bruguera, Silvia, Matamoros, Víctor, Tauler, Romà
Formato: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2017
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/157983
Acesso em linha:http://hdl.handle.net/10261/157983
Access Level:acceso abierto
Palavra-chave:GC×GC-TOFMS
Chemometrics
Metabolomics
Multivariate curve resolution-alternating least squares (MCR-ALS)
Wavelet compression
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spelling Chemometric analysis of comprehensive two dimensional gas chromatography–mass spectrometry metabolomics dataIzadmanesh, YahyaGarreta-Lara, ElbaGhasemi, Jahan B.Lacorte Bruguera, SilviaMatamoros, VíctorTauler, RomàGC×GC-TOFMSChemometricsMetabolomicsMultivariate curve resolution-alternating least squares (MCR-ALS)Wavelet compressionComprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GC×GC-TOFMS) is a powerful tool for separation and identification of analytes in complex natural samples. In this paper, different chemometric methods were compared for fast non-targeted GC×GC-TOFMS metabolomic profiling of the crustaceous species Daphnia magna and a general chemometric strategy and workflow is proposed. The strategy proposed in this work combined the compression of GC×GC-TOFMS data matrices in the retention time direction using wavelets and the appropriate column-wise data matrix augmentation arrangement, and its modeling by Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS). Using the proposed strategy, eighty different D. magna metabolites were resolved and identified. After calculation of the peak capacities of different columns and peak area changes of these metabolites, the best instrumental configuration and column combination for the GC×GC-TOFMS metabolomic study of D. magna are proposed and discussed. The procedure described in this work can be applied as a general method for untargeted GC×GC-TOFMS data processing and metabolomic profiling. © 2017 Elsevier B.V.The authors would like to thank Dr. B. Campos and Dr. C. Barata who supplied the biological samples for this study, and Dr. R. Chaler and D. Fanjul for GC×GC-TOFMS support. Yahya Izadmanesh acknowledges partial funding of his research stay in Institute of Environmental Assessment and Water Research (IDAEA) of CSIC by the Ministry of Science, Research and Technology (MSRT) of Iran. Romà Tauler and Elba Garreta-Lara acknowledge research funding from MINECO Spain grant Nr. CTQ2015-66254-C2-1-P and to CHEMAGEB project, (EU FP/2007-2013/ERC Grant Agreement n. 320737).Peer reviewedElsevierEuropean CommissionConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]201720172017info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/157983reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/FP7/320737https://doi.org/10.1016/j.chroma.2017.01.052Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1579832026-05-22T06:33:51Z
dc.title.none.fl_str_mv Chemometric analysis of comprehensive two dimensional gas chromatography–mass spectrometry metabolomics data
title Chemometric analysis of comprehensive two dimensional gas chromatography–mass spectrometry metabolomics data
spellingShingle Chemometric analysis of comprehensive two dimensional gas chromatography–mass spectrometry metabolomics data
Izadmanesh, Yahya
GC×GC-TOFMS
Chemometrics
Metabolomics
Multivariate curve resolution-alternating least squares (MCR-ALS)
Wavelet compression
title_short Chemometric analysis of comprehensive two dimensional gas chromatography–mass spectrometry metabolomics data
title_full Chemometric analysis of comprehensive two dimensional gas chromatography–mass spectrometry metabolomics data
title_fullStr Chemometric analysis of comprehensive two dimensional gas chromatography–mass spectrometry metabolomics data
title_full_unstemmed Chemometric analysis of comprehensive two dimensional gas chromatography–mass spectrometry metabolomics data
title_sort Chemometric analysis of comprehensive two dimensional gas chromatography–mass spectrometry metabolomics data
dc.creator.none.fl_str_mv Izadmanesh, Yahya
Garreta-Lara, Elba
Ghasemi, Jahan B.
Lacorte Bruguera, Silvia
Matamoros, Víctor
Tauler, Romà
author Izadmanesh, Yahya
author_facet Izadmanesh, Yahya
Garreta-Lara, Elba
Ghasemi, Jahan B.
Lacorte Bruguera, Silvia
Matamoros, Víctor
Tauler, Romà
author_role author
author2 Garreta-Lara, Elba
Ghasemi, Jahan B.
Lacorte Bruguera, Silvia
Matamoros, Víctor
Tauler, Romà
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv European Commission
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv GC×GC-TOFMS
Chemometrics
Metabolomics
Multivariate curve resolution-alternating least squares (MCR-ALS)
Wavelet compression
topic GC×GC-TOFMS
Chemometrics
Metabolomics
Multivariate curve resolution-alternating least squares (MCR-ALS)
Wavelet compression
description Comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GC×GC-TOFMS) is a powerful tool for separation and identification of analytes in complex natural samples. In this paper, different chemometric methods were compared for fast non-targeted GC×GC-TOFMS metabolomic profiling of the crustaceous species Daphnia magna and a general chemometric strategy and workflow is proposed. The strategy proposed in this work combined the compression of GC×GC-TOFMS data matrices in the retention time direction using wavelets and the appropriate column-wise data matrix augmentation arrangement, and its modeling by Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS). Using the proposed strategy, eighty different D. magna metabolites were resolved and identified. After calculation of the peak capacities of different columns and peak area changes of these metabolites, the best instrumental configuration and column combination for the GC×GC-TOFMS metabolomic study of D. magna are proposed and discussed. The procedure described in this work can be applied as a general method for untargeted GC×GC-TOFMS data processing and metabolomic profiling. © 2017 Elsevier B.V.
publishDate 2017
dc.date.none.fl_str_mv 2017
2017
2017
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/157983
url http://hdl.handle.net/10261/157983
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/EC/FP7/320737
https://doi.org/10.1016/j.chroma.2017.01.052
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812429

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