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Title: Told through the wine: a liquid chromatography-mass spectrometry interplatform comparison reveals the influence of the global approach on the final annotated metabolites in non-targeted metabolomics
Author: Díaz, Ramon
Gallart Ayala, Hèctor
Sancho, Juan V.
Núñez Burcio, Oscar
Zamora, Tatiana
Martins, Cláudia P. B.
Hernández, F.
Hernández-Cassou, S.
Saurina, Javier
Checa, Antonio
Keywords: Vi
Química dels aliments
Cromatografia de líquids
Espectrometria de masses
Food composition
Liquid chromatography
Mass spectrometry
Issue Date: 2016
Publisher: Elsevier B.V.
Abstract: This work focuses on the influence of the selected LC-HRMS platform on the final annotated compounds in non-targeted metabolomics. Two platforms that differed in columns, mobile phases, gradients, chromatographs, mass spectrometers (Orbitrap [Platform#1] and Q-TOF [Platform#2]), data processing and marker selection protocols were compared. A total of 42 wines samples from three different protected denomination of origin (PDO) were analyzed. At the feature level, good (O)PLS-DA models were obtained for both platforms (Q2[Platform#1]=0.89, 0.83 and 0.72; Q2[Platform#2]=0.86, 0.86 and 0.77 for Penedes, Ribera del Duero and Rioja wines respectively) with 100% correctly classified samples in all cases. At the annotated metabolite level, platforms proposed 9 and 8 annotated metabolites respectively which were identified by matching standards or the MS/MS spectra of the compound. At this stage, none of the suggested metabolites was coincident between platforms. When screened on the raw data, 6 and 5 of these compounds were detected on the other platform with a similar trend. Some of the detected metabolites showed complimentary information when integrated on biological pathways. Through the use of some examples at the annotated metabolite level, possible explanations of this initial divergence on the results are presented. This work shows the complications that may arise on the comparison of non-targeted metabolomics platforms even when metabolite focused approaches are used in the identification
Note: Versió postprint del document publicat a:
It is part of: Journal of Chromatography A, 2016, vol. 1433, p. 90-97
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ISSN: 0021-9673
Appears in Collections:Articles publicats en revistes (Enginyeria Química i Química Analítica)

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