New and Vintage Solutions to Enhance the Plasma Metabolome Coverage by Single UHPLC-ESI-MS analysis. The Not-So-Simple Process of Method Performance Evaluation in Untargeted Metabolomics

Although LC-MS untargeted metabolomics continues to expand into exiting research domains, methodological issues have not been solved yet by the definition of unbiased, standardized and globally accepted analytical protocols. In the present study, the response of the plasma metabolome coverage to spe...

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Autores: Tulipani, Sara, Mora Cubillos, Lyda Ximena, Jáuregui Pallarés, Olga, Llorach, Rafael, García Fuentes, Eduardo, Tinahones, Francisco J., Andrés Lacueva, Ma. Cristina
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2015
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/164083
Acceso en línea:https://hdl.handle.net/2445/164083
Access Level:acceso abierto
Palabra clave:Metabolòmica
Metabòlits
Plasma sanguini
Anàlisi instrumental
Cromatografia de líquids
Espectrometria de masses
Metabolomics
Metabolites
Blood plasma
Instrumental analysis
Liquid chromatography
Mass spectrometry
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spelling New and Vintage Solutions to Enhance the Plasma Metabolome Coverage by Single UHPLC-ESI-MS analysis. The Not-So-Simple Process of Method Performance Evaluation in Untargeted MetabolomicsTulipani, SaraMora Cubillos, Lyda XimenaJáuregui Pallarés, OlgaLlorach, RafaelGarcía Fuentes, EduardoTinahones, Francisco J.Andrés Lacueva, Ma. CristinaMetabolòmicaMetabòlitsPlasma sanguiniAnàlisi instrumentalCromatografia de líquidsEspectrometria de massesMetabolomicsMetabolitesBlood plasmaInstrumental analysisLiquid chromatographyMass spectrometryAlthough LC-MS untargeted metabolomics continues to expand into exiting research domains, methodological issues have not been solved yet by the definition of unbiased, standardized and globally accepted analytical protocols. In the present study, the response of the plasma metabolome coverage to specific methodological choices of the sample preparation (two SPE technologies, three sample-to-solvent dilution ratios) and the LC-ESI-MS data acquisition steps of the metabolomics workflow (four RP columns, four elution solvent combinations, two solvent quality grades, postcolumn modification of the mobile phase) was investigated in a pragmatic and decision tree-like performance evaluation strategy. Quality control samples, reference plasma and human plasma from a real nutrimetabolomic study were used for intermethod comparisons. Uni- and multivariate data analysis approaches were independently applied. The highest method performance was obtained by combining the plasma hybrid extraction with the highest solvent proportion during sample preparation, the use of a RP column compatible with 100% aqueous polar phase (Atlantis T3), and the ESI enhancement by using UHPLC-MS purity grade methanol as both organic phase and postcolumn modifier. Results led to the following considerations: submit plasma samples to hybrid extraction for removal of interfering components to minimize the major sample-dependent matrix effects; avoid solvent evaporation following sample extraction if loss in detection and peak shape distortion of early eluting metabolites are not noticed; opt for a RP column for superior retention of highly polar species when analysis fractionation is not feasible; use ultrahigh quality grade solvents and 'vintage' analytical tricks such as postcolumn organic enrichment of the mobile phase to enhance ESI efficiency. The final proposed protocol offers an example of how novel and old-fashioned analytical solutions may fruitfully cohabit in untargeted metabolomics protocols.American Chemical Society2015info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/2445/164083Articles publicats en revistes (Nutrició, Ciències de l'Alimentació i Gastronomia)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésVersió postprint del document publicat a: https://doi.org/10.1021/ac503031dAnalytical Chemistry, 2015, vol. 87, num. 5, p. 2639-2647https://doi.org/10.1021/ac503031d(c) American Chemical Society , 2015info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1640832026-05-27T06:46:51Z
dc.title.none.fl_str_mv New and Vintage Solutions to Enhance the Plasma Metabolome Coverage by Single UHPLC-ESI-MS analysis. The Not-So-Simple Process of Method Performance Evaluation in Untargeted Metabolomics
title New and Vintage Solutions to Enhance the Plasma Metabolome Coverage by Single UHPLC-ESI-MS analysis. The Not-So-Simple Process of Method Performance Evaluation in Untargeted Metabolomics
spellingShingle New and Vintage Solutions to Enhance the Plasma Metabolome Coverage by Single UHPLC-ESI-MS analysis. The Not-So-Simple Process of Method Performance Evaluation in Untargeted Metabolomics
Tulipani, Sara
Metabolòmica
Metabòlits
Plasma sanguini
Anàlisi instrumental
Cromatografia de líquids
Espectrometria de masses
Metabolomics
Metabolites
Blood plasma
Instrumental analysis
Liquid chromatography
Mass spectrometry
title_short New and Vintage Solutions to Enhance the Plasma Metabolome Coverage by Single UHPLC-ESI-MS analysis. The Not-So-Simple Process of Method Performance Evaluation in Untargeted Metabolomics
title_full New and Vintage Solutions to Enhance the Plasma Metabolome Coverage by Single UHPLC-ESI-MS analysis. The Not-So-Simple Process of Method Performance Evaluation in Untargeted Metabolomics
title_fullStr New and Vintage Solutions to Enhance the Plasma Metabolome Coverage by Single UHPLC-ESI-MS analysis. The Not-So-Simple Process of Method Performance Evaluation in Untargeted Metabolomics
title_full_unstemmed New and Vintage Solutions to Enhance the Plasma Metabolome Coverage by Single UHPLC-ESI-MS analysis. The Not-So-Simple Process of Method Performance Evaluation in Untargeted Metabolomics
title_sort New and Vintage Solutions to Enhance the Plasma Metabolome Coverage by Single UHPLC-ESI-MS analysis. The Not-So-Simple Process of Method Performance Evaluation in Untargeted Metabolomics
dc.creator.none.fl_str_mv Tulipani, Sara
Mora Cubillos, Lyda Ximena
Jáuregui Pallarés, Olga
Llorach, Rafael
García Fuentes, Eduardo
Tinahones, Francisco J.
Andrés Lacueva, Ma. Cristina
author Tulipani, Sara
author_facet Tulipani, Sara
Mora Cubillos, Lyda Ximena
Jáuregui Pallarés, Olga
Llorach, Rafael
García Fuentes, Eduardo
Tinahones, Francisco J.
Andrés Lacueva, Ma. Cristina
author_role author
author2 Mora Cubillos, Lyda Ximena
Jáuregui Pallarés, Olga
Llorach, Rafael
García Fuentes, Eduardo
Tinahones, Francisco J.
Andrés Lacueva, Ma. Cristina
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Metabolòmica
Metabòlits
Plasma sanguini
Anàlisi instrumental
Cromatografia de líquids
Espectrometria de masses
Metabolomics
Metabolites
Blood plasma
Instrumental analysis
Liquid chromatography
Mass spectrometry
topic Metabolòmica
Metabòlits
Plasma sanguini
Anàlisi instrumental
Cromatografia de líquids
Espectrometria de masses
Metabolomics
Metabolites
Blood plasma
Instrumental analysis
Liquid chromatography
Mass spectrometry
description Although LC-MS untargeted metabolomics continues to expand into exiting research domains, methodological issues have not been solved yet by the definition of unbiased, standardized and globally accepted analytical protocols. In the present study, the response of the plasma metabolome coverage to specific methodological choices of the sample preparation (two SPE technologies, three sample-to-solvent dilution ratios) and the LC-ESI-MS data acquisition steps of the metabolomics workflow (four RP columns, four elution solvent combinations, two solvent quality grades, postcolumn modification of the mobile phase) was investigated in a pragmatic and decision tree-like performance evaluation strategy. Quality control samples, reference plasma and human plasma from a real nutrimetabolomic study were used for intermethod comparisons. Uni- and multivariate data analysis approaches were independently applied. The highest method performance was obtained by combining the plasma hybrid extraction with the highest solvent proportion during sample preparation, the use of a RP column compatible with 100% aqueous polar phase (Atlantis T3), and the ESI enhancement by using UHPLC-MS purity grade methanol as both organic phase and postcolumn modifier. Results led to the following considerations: submit plasma samples to hybrid extraction for removal of interfering components to minimize the major sample-dependent matrix effects; avoid solvent evaporation following sample extraction if loss in detection and peak shape distortion of early eluting metabolites are not noticed; opt for a RP column for superior retention of highly polar species when analysis fractionation is not feasible; use ultrahigh quality grade solvents and 'vintage' analytical tricks such as postcolumn organic enrichment of the mobile phase to enhance ESI efficiency. The final proposed protocol offers an example of how novel and old-fashioned analytical solutions may fruitfully cohabit in untargeted metabolomics protocols.
publishDate 2015
dc.date.none.fl_str_mv 2015
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/164083
url https://hdl.handle.net/2445/164083
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1021/ac503031d
Analytical Chemistry, 2015, vol. 87, num. 5, p. 2639-2647
https://doi.org/10.1021/ac503031d
dc.rights.none.fl_str_mv (c) American Chemical Society , 2015
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Chemical Society , 2015
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Nutrició, Ciències de l'Alimentació i Gastronomia)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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