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.
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 (Q(2)[Platform#1]=0.89, 0.83 and 0.72; Q(2)[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 compounds. At this stage, there was no coincidence among platforms regarding the suggested metabolites. 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.
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Av. Sos Baynat S/N, 12071 Castellón, Spain.
authors.forename: Ramon
authors.initials: R
authors.lastname: Díaz
authors.affiliation: Department of Analytical Chemistry, Universitat de Barcelona, Martí i Franquès 1-11, E-08028 Barcelona, Spain; Department of Medical Biochemistry and Biophysics, Division of Physiological Chemistry II, Karolinska Institutet, Scheeles väg 2, SE - 17177 Stockholm, Sweden.
authors.forename: Hector
authors.initials: H
authors.lastname: Gallart-Ayala
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Av. Sos Baynat S/N, 12071 Castellón, Spain.
authors.forename: Juan V
authors.initials: JV
authors.lastname: Sancho
authors.affiliation: Department of Analytical Chemistry, Universitat de Barcelona, Martí i Franquès 1-11, E-08028 Barcelona, Spain; Serra Húnter Fellow, Generalitat de Catalunya, Barcelona, Spain.
authors.forename: Oscar
authors.initials: O
authors.lastname: Nuñez
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Av. Sos Baynat S/N, 12071 Castellón, Spain.
authors.forename: Tatiana
authors.initials: T
authors.lastname: Zamora
authors.affiliation: Thermo Fisher Scientific, 355 River Oaks Parkway, 95134 San Jose, CA, USA.
authors.forename: Claudia P B
authors.initials: CP
authors.lastname: Martins
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, Av. Sos Baynat S/N, 12071 Castellón, Spain.
authors.forename: Félix
authors.initials: F
authors.lastname: Hernández
authors.affiliation: Department of Analytical Chemistry, Universitat de Barcelona, Martí i Franquès 1-11, E-08028 Barcelona, Spain.
authors.forename: Santiago
authors.initials: S
authors.lastname: Hernández-Cassou
authors.affiliation: Department of Analytical Chemistry, Universitat de Barcelona, Martí i Franquès 1-11, E-08028 Barcelona, Spain.
authors.forename: Javier
authors.initials: J
authors.lastname: Saurina
authors.affiliation: Department of Analytical Chemistry, Universitat de Barcelona, Martí i Franquès 1-11, E-08028 Barcelona, Spain; Department of Medical Biochemistry and Biophysics, Division of Physiological Chemistry II, Karolinska Institutet, Scheeles väg 2, SE - 17177 Stockholm, Sweden. Electronic address: antonio.checa@ki.se.
authors.forename: Antonio
authors.initials: A
authors.lastname: Checa
mesh_terms: D015415:Biomarkers / Q000032:analysis; D002853:Chromatography, Liquid / Q000379:methods; D055442:Metabolome; D055432:Metabolomics / Q000379:methods*; D053719:Tandem Mass Spectrometry / Q000295:instrumentation; D014920:Wine / Q000032:analysis*
chemical_list: D015415:Biomarkers
keywords: LC-HRMS; Metabolite identification; Metabolomics; Wine