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dc.contributor.authorDomingo Almenara, Xavier
dc.contributor.authorPerera Lluna, Alexandre
dc.contributor.authorRamirez, Noelia
dc.contributor.authorCanellas, Nicolau
dc.contributor.authorCorreig, Xavier
dc.contributor.authorBrezmes, Jesus
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament d'Enginyeria de Sistemes, Automàtica i Informàtica Industrial
dc.date.accessioned2016-03-30T14:00:28Z
dc.date.available2017-07-15T00:30:16Z
dc.date.issued2015-08-28
dc.identifier.citationDomingo, X., Perera, A., Ramirez, N., Canellas, N., Correig, X., Brezmes, J. Compound identification in gas chromatography/mass spectrometry-based metabolomics by blind source separation. "Journal of chromatography A", 28 Agost 2015, vol. 1409, p. 226-233.
dc.identifier.issn0021-9673
dc.identifier.urihttp://hdl.handle.net/2117/84888
dc.description.abstractMetabolomics GC-MS samples involve high complexity data that must be effectively resolved to produce chemically meaningful results. Multivariate curve resolution-alternating least squares (MCR-ALS) is the most frequently reported technique for that purpose. More recently, independent component analysis (ICA) has been reported as an alternative to MCR. Those algorithms attempt to infer a model describing the observed data and, therefore, the least squares regression used in MCR assumes that the data is a linear combination of that model. However, due to the high complexity of real data, the construction of a model to describe optimally the observed data is a critical step and these algorithms should prevent the influence from outlier data. This study proves independent component regression (ICR) as an alternative for GC-MS compound identification. Both ICR and MCR though require least squares regression to correctly resolve the mixtures. In this paper, a novel orthogonal signal deconvolution (OSD) approach is introduced, which uses principal component analysis to determine the compound spectra. The study includes a compound identification comparison between the results by ICA-OSD, MCR-OSD, ICR and MCR-ALS using pure standards and human serum samples. Results shows that ICR may be used as an alternative to multivariate curve methods, as ICR efficiency is comparable to MCR-ALS. Also, the study demonstrates that the proposed OSD approach achieves greater spectral resolution accuracy than the traditional least squares approach when compounds elute under undue interference of biological matrices. (C) 2015 Elsevier B.V. All rights reserved.
dc.format.extent8 p.
dc.language.isoeng
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Enginyeria química::Biotecnologia
dc.subjectÀrees temàtiques de la UPC::Enginyeria biomèdica
dc.subject.otherCompound deconvolution
dc.subject.otherIndependent component analysis
dc.subject.otherMultivariate curve resolution
dc.subject.otherOrthogonal signal deconvolution
dc.subject.otherMass spectrometry
dc.subject.otherMetabolomics
dc.subject.otherINDEPENDENT COMPONENT ANALYSIS
dc.subject.otherANALYTICAL-CHEMISTRY
dc.subject.otherSPECTROSCOPY
dc.subject.otherRESOLUTION
dc.subject.otherSPECTRA
dc.subject.otherDECONVOLUTION
dc.subject.otherALGORITHMS
dc.subject.otherPROFILES
dc.subject.otherSIGNALS
dc.titleCompound identification in gas chromatography/mass spectrometry-based metabolomics by blind source separation
dc.typeArticle
dc.subject.lemacBiotecnologia
dc.contributor.groupUniversitat Politècnica de Catalunya. SISBIO - Senyals i Sistemes Biomèdics
dc.identifier.doi10.1016/j.chroma.2015.07.044
dc.rights.accessOpen Access
local.identifier.drac16889627
dc.description.versionPostprint (published version)
local.citation.authorDomingo, X.; Perera, A.; Ramirez, N.; Canellas, N.; Correig, X.; Brezmes, J.
local.citation.publicationNameJournal of chromatography A
local.citation.volume1409
local.citation.startingPage226
local.citation.endingPage233


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