Automated resolution of chromatographic signals by independent component analysis-orthogonal signal deconvolution in comprehensive gas chromatography/mass spectrometry-based metabolomics

Comprehensive gas chromatography-mass spectrometry (GC x GC-MS) provides a different perspective in metabolomics profiling of samples. However, algorithms for GCx GC-MS data processing are needed in order to automatically process the data and extract the purest information about the compounds appear...

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Authors: Domingo Almenara, Xavier, Perera Lluna, Alexandre|||0000-0001-6427-851X, Ramirez, Noelia, Brezmes, Jesus
Format: article
Publication Date:2016
Country:España
Institution:Universitat Politècnica de Catalunya (UPC)
Repository:UPCommons. Portal del coneixement obert de la UPC
Language:English
OAI Identifier:oai:upcommons.upc.edu:2117/89076
Online Access:https://hdl.handle.net/2117/89076
https://dx.doi.org/10.1016/j.cmpb.2016.03.007
Access Level:Open access
Keyword:Gas chromatography
Comprehensive gas chromatography
Orthogonal signal deconvolution
Multivariate curve resolution
Compound deconvolution
Independent component analysis
SPECTRA
FIELD
Cromatografia de gasos
Àrees temàtiques de la UPC::Enginyeria biomèdica
id ES_028d892c8e03e3a0715c882157b072d3
oai_identifier_str oai:upcommons.upc.edu:2117/89076
network_acronym_str ES
network_name_str España
repository_id_str
spelling Automated resolution of chromatographic signals by independent component analysis-orthogonal signal deconvolution in comprehensive gas chromatography/mass spectrometry-based metabolomicsDomingo Almenara, XavierPerera Lluna, Alexandre|||0000-0001-6427-851XRamirez, NoeliaBrezmes, JesusGas chromatographyComprehensive gas chromatographyOrthogonal signal deconvolutionMultivariate curve resolutionCompound deconvolutionIndependent component analysisSPECTRAFIELDCromatografia de gasosÀrees temàtiques de la UPC::Enginyeria biomèdicaComprehensive gas chromatography-mass spectrometry (GC x GC-MS) provides a different perspective in metabolomics profiling of samples. However, algorithms for GCx GC-MS data processing are needed in order to automatically process the data and extract the purest information about the compounds appearing in complex biological samples. This study shows the capability of independent component analysis-orthogonal signal deconvolution (ICA-OSD), an algorithm based on blind source separation and distributed in an R package called osd, to extract the spectra of the compounds appearing in GCx GC-MS chromatograms in an automated manner. We studied the performance of ICA-OSD by the quantification of 38 metabolites through a set of 20 Jurkat cell samples analyzed by GCx GC-MS. The quantification by ICA-OSD was compared with a supervised quantification by selective ions, and most of the R2 coefficients of determination were in good agreement (R-2>0.90) while up to 24 cases exhibited an excellent linear relation (R-2>0.95). We concluded that ICA-OSD can be used to resolve co-eluted compounds in GC x GC-MS. (C) 2016 Elsevier Ireland Ltd. All rights reserved.20162016-07-0120162016-07-22journal articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/2117/89076https://dx.doi.org/10.1016/j.cmpb.2016.03.007reponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2117/890762026-05-27T15:37:01Z
dc.title.none.fl_str_mv Automated resolution of chromatographic signals by independent component analysis-orthogonal signal deconvolution in comprehensive gas chromatography/mass spectrometry-based metabolomics
title Automated resolution of chromatographic signals by independent component analysis-orthogonal signal deconvolution in comprehensive gas chromatography/mass spectrometry-based metabolomics
spellingShingle Automated resolution of chromatographic signals by independent component analysis-orthogonal signal deconvolution in comprehensive gas chromatography/mass spectrometry-based metabolomics
Domingo Almenara, Xavier
Gas chromatography
Comprehensive gas chromatography
Orthogonal signal deconvolution
Multivariate curve resolution
Compound deconvolution
Independent component analysis
SPECTRA
FIELD
Cromatografia de gasos
Àrees temàtiques de la UPC::Enginyeria biomèdica
title_short Automated resolution of chromatographic signals by independent component analysis-orthogonal signal deconvolution in comprehensive gas chromatography/mass spectrometry-based metabolomics
title_full Automated resolution of chromatographic signals by independent component analysis-orthogonal signal deconvolution in comprehensive gas chromatography/mass spectrometry-based metabolomics
title_fullStr Automated resolution of chromatographic signals by independent component analysis-orthogonal signal deconvolution in comprehensive gas chromatography/mass spectrometry-based metabolomics
title_full_unstemmed Automated resolution of chromatographic signals by independent component analysis-orthogonal signal deconvolution in comprehensive gas chromatography/mass spectrometry-based metabolomics
title_sort Automated resolution of chromatographic signals by independent component analysis-orthogonal signal deconvolution in comprehensive gas chromatography/mass spectrometry-based metabolomics
dc.creator.none.fl_str_mv Domingo Almenara, Xavier
Perera Lluna, Alexandre|||0000-0001-6427-851X
Ramirez, Noelia
Brezmes, Jesus
author Domingo Almenara, Xavier
author_facet Domingo Almenara, Xavier
Perera Lluna, Alexandre|||0000-0001-6427-851X
Ramirez, Noelia
Brezmes, Jesus
author_role author
author2 Perera Lluna, Alexandre|||0000-0001-6427-851X
Ramirez, Noelia
Brezmes, Jesus
author2_role author
author
author
dc.subject.none.fl_str_mv Gas chromatography
Comprehensive gas chromatography
Orthogonal signal deconvolution
Multivariate curve resolution
Compound deconvolution
Independent component analysis
SPECTRA
FIELD
Cromatografia de gasos
Àrees temàtiques de la UPC::Enginyeria biomèdica
topic Gas chromatography
Comprehensive gas chromatography
Orthogonal signal deconvolution
Multivariate curve resolution
Compound deconvolution
Independent component analysis
SPECTRA
FIELD
Cromatografia de gasos
Àrees temàtiques de la UPC::Enginyeria biomèdica
description Comprehensive gas chromatography-mass spectrometry (GC x GC-MS) provides a different perspective in metabolomics profiling of samples. However, algorithms for GCx GC-MS data processing are needed in order to automatically process the data and extract the purest information about the compounds appearing in complex biological samples. This study shows the capability of independent component analysis-orthogonal signal deconvolution (ICA-OSD), an algorithm based on blind source separation and distributed in an R package called osd, to extract the spectra of the compounds appearing in GCx GC-MS chromatograms in an automated manner. We studied the performance of ICA-OSD by the quantification of 38 metabolites through a set of 20 Jurkat cell samples analyzed by GCx GC-MS. The quantification by ICA-OSD was compared with a supervised quantification by selective ions, and most of the R2 coefficients of determination were in good agreement (R-2>0.90) while up to 24 cases exhibited an excellent linear relation (R-2>0.95). We concluded that ICA-OSD can be used to resolve co-eluted compounds in GC x GC-MS. (C) 2016 Elsevier Ireland Ltd. All rights reserved.
publishDate 2016
dc.date.none.fl_str_mv 2016
2016-07-01
2016
2016-07-22
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/2117/89076
https://dx.doi.org/10.1016/j.cmpb.2016.03.007
url https://hdl.handle.net/2117/89076
https://dx.doi.org/10.1016/j.cmpb.2016.03.007
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:UPCommons. Portal del coneixement obert de la UPC
instname:Universitat Politècnica de Catalunya (UPC)
instname_str Universitat Politècnica de Catalunya (UPC)
reponame_str UPCommons. Portal del coneixement obert de la UPC
collection UPCommons. Portal del coneixement obert de la UPC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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