A non-target chemometric strategy applied to UPLC-MS sphingolipid analysis of a cell line exposed to chlorpyrifos pesticide: a feasibility study

A non-target chemometrics study based on the application of Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) method to a data set obtained by ultra-performance liquid chromatographic coupled to mass spectrometry (UPLC-MS) has been applied to the study of human prostate cancer (DU145...

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Detalles Bibliográficos
Autores: Lima, Kássio M. G., Bedia, Carmen, Tauler, Romà
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2014
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/108375
Acceso en línea:http://hdl.handle.net/10261/108375
Access Level:acceso abierto
Palabra clave:lipidomics
Chlorpyriphos
sphingolipids
Cancer cells
MCR-ALS
UPLC-MS
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spelling A non-target chemometric strategy applied to UPLC-MS sphingolipid analysis of a cell line exposed to chlorpyrifos pesticide: a feasibility studyLima, Kássio M. G.Bedia, CarmenTauler, RomàlipidomicsChlorpyriphossphingolipidsCancer cellsMCR-ALSUPLC-MSA non-target chemometrics study based on the application of Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) method to a data set obtained by ultra-performance liquid chromatographic coupled to mass spectrometry (UPLC-MS) has been applied to the study of human prostate cancer (DU145) cell line samples treated with the organophosphate pesticide chlorpyrifos (CPF). Full scan UPLC-MS data sets were segmented in 17 different chromatographic windows and submitted to a non-target detailed study. Every one of these chromatographic windows of the different analyzed samples (treated and non-treated with CPF) was column-wise augmented in a new data matrix with their m/z values in the common column mode to preserve the fulfillment of the assumed spectral bilinear model. MCR-ALS was used to recover the elution and mass spectral profiles of the pure components present in each of the analyzed chromatographic windows. ANOVA (p  0.05) was then applied to compare the areas under the concentration profiles of the MCR-ALS resolved components in the CPS treated and control samples. This analysis allowed the detection of those sphingolipids having their concentration in cells modified by the presence of CPS compared to control samples where this contaminant was absent. Positively identified sphingolipids included sphingomyelins, dihydrosphingomyelin and C16 ceramide. The strategy described in this work is proposed for a general non-target UPLC-MS MCR-ALS analysis of the effect of environmental contaminants in cells in lipidomic and metabonomic studies.Peer reviewedEuropean CommissionConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2014info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/108375reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/FP7/32073http://doi.org/10.1016/j.microc.2014.07Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1083752026-05-22T06:33:51Z
dc.title.none.fl_str_mv A non-target chemometric strategy applied to UPLC-MS sphingolipid analysis of a cell line exposed to chlorpyrifos pesticide: a feasibility study
title A non-target chemometric strategy applied to UPLC-MS sphingolipid analysis of a cell line exposed to chlorpyrifos pesticide: a feasibility study
spellingShingle A non-target chemometric strategy applied to UPLC-MS sphingolipid analysis of a cell line exposed to chlorpyrifos pesticide: a feasibility study
Lima, Kássio M. G.
lipidomics
Chlorpyriphos
sphingolipids
Cancer cells
MCR-ALS
UPLC-MS
title_short A non-target chemometric strategy applied to UPLC-MS sphingolipid analysis of a cell line exposed to chlorpyrifos pesticide: a feasibility study
title_full A non-target chemometric strategy applied to UPLC-MS sphingolipid analysis of a cell line exposed to chlorpyrifos pesticide: a feasibility study
title_fullStr A non-target chemometric strategy applied to UPLC-MS sphingolipid analysis of a cell line exposed to chlorpyrifos pesticide: a feasibility study
title_full_unstemmed A non-target chemometric strategy applied to UPLC-MS sphingolipid analysis of a cell line exposed to chlorpyrifos pesticide: a feasibility study
title_sort A non-target chemometric strategy applied to UPLC-MS sphingolipid analysis of a cell line exposed to chlorpyrifos pesticide: a feasibility study
dc.creator.none.fl_str_mv Lima, Kássio M. G.
Bedia, Carmen
Tauler, Romà
author Lima, Kássio M. G.
author_facet Lima, Kássio M. G.
Bedia, Carmen
Tauler, Romà
author_role author
author2 Bedia, Carmen
Tauler, Romà
author2_role 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 lipidomics
Chlorpyriphos
sphingolipids
Cancer cells
MCR-ALS
UPLC-MS
topic lipidomics
Chlorpyriphos
sphingolipids
Cancer cells
MCR-ALS
UPLC-MS
description A non-target chemometrics study based on the application of Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) method to a data set obtained by ultra-performance liquid chromatographic coupled to mass spectrometry (UPLC-MS) has been applied to the study of human prostate cancer (DU145) cell line samples treated with the organophosphate pesticide chlorpyrifos (CPF). Full scan UPLC-MS data sets were segmented in 17 different chromatographic windows and submitted to a non-target detailed study. Every one of these chromatographic windows of the different analyzed samples (treated and non-treated with CPF) was column-wise augmented in a new data matrix with their m/z values in the common column mode to preserve the fulfillment of the assumed spectral bilinear model. MCR-ALS was used to recover the elution and mass spectral profiles of the pure components present in each of the analyzed chromatographic windows. ANOVA (p  0.05) was then applied to compare the areas under the concentration profiles of the MCR-ALS resolved components in the CPS treated and control samples. This analysis allowed the detection of those sphingolipids having their concentration in cells modified by the presence of CPS compared to control samples where this contaminant was absent. Positively identified sphingolipids included sphingomyelins, dihydrosphingomyelin and C16 ceramide. The strategy described in this work is proposed for a general non-target UPLC-MS MCR-ALS analysis of the effect of environmental contaminants in cells in lipidomic and metabonomic studies.
publishDate 2014
dc.date.none.fl_str_mv 2014
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/10261/108375
url http://hdl.handle.net/10261/108375
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/FP7/32073
http://doi.org/10.1016/j.microc.2014.07
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
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
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