AUTHOR=Roullier-Gall Chloé, Witting Michael, Gougeon Régis D., Schmitt-Kopplin Philippe TITLE=High precision mass measurements for wine metabolomics JOURNAL=Frontiers in Chemistry VOLUME=2 YEAR=2014 URL=https://www.frontiersin.org/articles/10.3389/fchem.2014.00102 DOI=10.3389/fchem.2014.00102 ISSN=2296-2646 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-MS2. 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.