title: The use of high performance liquid chromatography-quadrupole time-of-flight mass spectrometry coupled to advanced data mining and chemometric tools for discrimination and classification of red wines according to their variety.
abstract: In this study, the potential of high performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (HPLC-QTOFMS) for metabolomic profiling of red wine samples was examined. Fifty one wines representing three varieties (Cabernet Sauvignon, Merlot, and Pinot Noir) of various geographical origins were sourced from the European and US retail market. To find compounds detected in analyzed samples, an automated compound (feature) extraction algorithm was employed for processing background subtracted single MS data. Stepwise reduction of the data dimensionality was followed by principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA) which were employed to explore the structure of the data and construct classification models. The validated PLS-DA model based on data recorded in positive ionization mode enabled correct classification of 96% of samples. Determination of molecular formula and tentative identification of marker compound was carried out using accurate mass measurement of full single MS spectra. Additional information was obtained by correlating the fragments obtained by MS/MS accurate mass spectra using the QTOF with collision induced dissociation (CID) of precursor ions.
authors.affiliation: Institute of Chemical Technology Prague, Faculty of Food and Biochemical Technology, Department of Food Chemistry and Analysis, Technicka 5, 16628 Prague 6, Czech Republic.
authors.forename: Lukas
authors.initials: L
authors.lastname: Vaclavik
authors.forename: Ondrej
authors.initials: O
authors.lastname: Lacina
authors.forename: Jana
authors.initials: J
authors.lastname: Hajslova
authors.forename: Jerry
authors.initials: J
authors.lastname: Zweigenbaum
mesh_terms: D002851:Chromatography, High Pressure Liquid / Q000379:methods; D057225:Data Mining; D016002:Discriminant Analysis; D013058:Mass Spectrometry / Q000379:methods*; D025341:Principal Component Analysis; D014920:Wine / Q000032:analysis* / Q000145:classification*