title: High precision mass measurements for wine metabolomics.
abstract: An overview of the critical steps for the non-targeted Ultra-High Performance Liquid Chromatography coupled with Quadrupole Time-of-Flight Mass Spectrometry (UPLC-Q-ToF-MS) analysis of wine chemistry is given, ranging from the study design, data preprocessing and statistical analyses, to markers identification. UPLC-Q-ToF-MS data was enhanced by the alignment of exact mass data from FTICR-MS, and marker peaks were identified using UPLC-Q-ToF-MS(2). In combination with multivariate statistical tools and the annotation of peaks with metabolites from relevant databases, this analytical process provides a fine description of the chemical complexity of wines, as exemplified in the case of red (Pinot noir) and white (Chardonnay) wines from various geographic origins in Burgundy.
authors.affiliation: UMR PAM Université de Bourgogne/AgroSup Dijon, Institut Universitaire de la Vigne et du Vin Jules Guyot, Dijon, France ; Research Unit Analytical BioGeoChemistry, Department of Environmental Sciences, Helmholtz Zentrum München Neuherberg, Germany.
authors.forename: Chloé
authors.initials: C
authors.lastname: Roullier-Gall
authors.affiliation: Research Unit Analytical BioGeoChemistry, Department of Environmental Sciences, Helmholtz Zentrum München Neuherberg, Germany.
authors.forename: Michael
authors.initials: M
authors.lastname: Witting
authors.affiliation: UMR PAM Université de Bourgogne/AgroSup Dijon, Institut Universitaire de la Vigne et du Vin Jules Guyot, Dijon, France.
authors.forename: Régis D
authors.initials: RD
authors.lastname: Gougeon
authors.affiliation: Research Unit Analytical BioGeoChemistry, Department of Environmental Sciences, Helmholtz Zentrum München Neuherberg, Germany ; Chair of Analytical Food Chemistry, Technische Universität München Freising-Weihenstephan, Germany.
authors.forename: Philippe
authors.initials: P
authors.lastname: Schmitt-Kopplin
keywords: FTICR-MS; MS/MS; UPLC-Q-ToF-MS; multivariate data analysis; non-targeted metabolomics; wine