Chemometric Strategies for Peak Detection and Profiling from Multidimensional Chromatography

The increasing complexity of omics research has encouraged the development of new instrumental technologies able to deal with these challenging samples. In this way, the rise of multidimensional separations should be highlighted due to the massive amounts of information that provide with an enhanced...

Descripción completa

Detalles Bibliográficos
Autores: Navarro-Reig, Meritxell, Bedia, Carmen, Tauler, Romà, Jaumot, Joaquim
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2018
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/168078
Acceso en línea:http://hdl.handle.net/10261/168078
Access Level:acceso abierto
Palabra clave:Chemometrics
Comprehensive chromatography
Multidimensional chromatography
Peak detection
Peak resolution
id ES_b09734d4f7813c22d3d13874dfd4eff0
oai_identifier_str oai:digital.csic.es:10261/168078
network_acronym_str ES
network_name_str España
repository_id_str
spelling Chemometric Strategies for Peak Detection and Profiling from Multidimensional ChromatographyNavarro-Reig, MeritxellBedia, CarmenTauler, RomàJaumot, JoaquimChemometricsComprehensive chromatographyMultidimensional chromatographyPeak detectionPeak resolutionThe increasing complexity of omics research has encouraged the development of new instrumental technologies able to deal with these challenging samples. In this way, the rise of multidimensional separations should be highlighted due to the massive amounts of information that provide with an enhanced analyte determination. Both proteomics and metabolomics benefit from this higher separation capacity achieved when different chromatographic dimensions are combined, either in LC or GC. However, this vast quantity of experimental information requires the application of chemometric data analysis strategies to retrieve this hidden knowledge, especially in the case of nontargeted studies. In this work, the most common chemometric tools and approaches for the analysis of this multidimensional chromatographic data are reviewed. First, different options for data preprocessing and enhancement of the instrumental signal are introduced. Next, the most used chemometric methods for the detection of chromatographic peaks and the resolution of chromatographic and spectral contributions (profiling) are presented. The description of these data analysis approaches is complemented with enlightening examples from omics fields that demonstrate the exceptional potential of the combination of multidimensional separation techniques and chemometric tools of data analysis. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.The research leading to these results has received funding from the Euro- pean Research Council under the European Union’s Seventh Framework Programme (FP/2007-2013)/ERC Grant Agreement no. 320737. Also, the authors acknowledge support from both the Ministry of Economy, In- dustry and Competitiveness (Grant CTQ2017-82598-P) and the Catalan Agency for Management of University and Research Grants (AGAUR) (2017SGR753).Peer reviewedWiley-BlackwellEuropean CommissionConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]201820182018info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/168078reponame: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/10.1002/pmic.201700327Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1680782026-05-22T06:33:51Z
dc.title.none.fl_str_mv Chemometric Strategies for Peak Detection and Profiling from Multidimensional Chromatography
title Chemometric Strategies for Peak Detection and Profiling from Multidimensional Chromatography
spellingShingle Chemometric Strategies for Peak Detection and Profiling from Multidimensional Chromatography
Navarro-Reig, Meritxell
Chemometrics
Comprehensive chromatography
Multidimensional chromatography
Peak detection
Peak resolution
title_short Chemometric Strategies for Peak Detection and Profiling from Multidimensional Chromatography
title_full Chemometric Strategies for Peak Detection and Profiling from Multidimensional Chromatography
title_fullStr Chemometric Strategies for Peak Detection and Profiling from Multidimensional Chromatography
title_full_unstemmed Chemometric Strategies for Peak Detection and Profiling from Multidimensional Chromatography
title_sort Chemometric Strategies for Peak Detection and Profiling from Multidimensional Chromatography
dc.creator.none.fl_str_mv Navarro-Reig, Meritxell
Bedia, Carmen
Tauler, Romà
Jaumot, Joaquim
author Navarro-Reig, Meritxell
author_facet Navarro-Reig, Meritxell
Bedia, Carmen
Tauler, Romà
Jaumot, Joaquim
author_role author
author2 Bedia, Carmen
Tauler, Romà
Jaumot, Joaquim
author2_role 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 Chemometrics
Comprehensive chromatography
Multidimensional chromatography
Peak detection
Peak resolution
topic Chemometrics
Comprehensive chromatography
Multidimensional chromatography
Peak detection
Peak resolution
description The increasing complexity of omics research has encouraged the development of new instrumental technologies able to deal with these challenging samples. In this way, the rise of multidimensional separations should be highlighted due to the massive amounts of information that provide with an enhanced analyte determination. Both proteomics and metabolomics benefit from this higher separation capacity achieved when different chromatographic dimensions are combined, either in LC or GC. However, this vast quantity of experimental information requires the application of chemometric data analysis strategies to retrieve this hidden knowledge, especially in the case of nontargeted studies. In this work, the most common chemometric tools and approaches for the analysis of this multidimensional chromatographic data are reviewed. First, different options for data preprocessing and enhancement of the instrumental signal are introduced. Next, the most used chemometric methods for the detection of chromatographic peaks and the resolution of chromatographic and spectral contributions (profiling) are presented. The description of these data analysis approaches is complemented with enlightening examples from omics fields that demonstrate the exceptional potential of the combination of multidimensional separation techniques and chemometric tools of data analysis. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
publishDate 2018
dc.date.none.fl_str_mv 2018
2018
2018
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/10261/168078
url http://hdl.handle.net/10261/168078
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/10.1002/pmic.201700327
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Wiley-Blackwell
publisher.none.fl_str_mv Wiley-Blackwell
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
_version_ 1869416839503675392
score 15,811543

Similares en LA Referencia