title: Anthocyanins as markers for the classification of Argentinean wines according to botanical and geographical origin. Chemometric modeling of liquid chromatography-mass spectrometry data.
abstract: A study of Argentinean red wines was performed by direct injection of untreated wine samples into a liquid chromatography-mass spectrometry system, processing the collected data with two chemometric algorithms: multivariate curve resolution with alternating least-squares and discriminant unfolded partial least-squares (D-UPLS). The objectives were: (1) the chemometric resolution of profiles in the modes represented by elution time and m/z ratio, (2) the discrimination of samples according to varietal and/or geographical origin, and (3) the identification of key compounds helping to perform sample discrimination. The results indicate that all wine varietals can be adequately discriminated, and also three wine producing regions (located in the east, south and north of the Cuyo region) were differentiated from the remaining regions. The applied chemometric models allowed the tentative identification of anthocyanin compounds as responsible for both type of discriminations, in the case of D-UPLS by employing the concept of variables importance in the projection.
authors.affiliation: Departamento de Química Analítica, Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Instituto de Química Rosario (IQUIR-CONICET), Suipacha 531, Rosario S2002LRK, Argentina. Electronic address: pisano@iquir-conicet.gov.ar.
authors.forename: Pablo L
authors.initials: PL
authors.lastname: Pisano
authors.affiliation: Facultad de Ciencias Agrarias, Universidad Nacional de Cuyo, Instituto de Biología Agrícola de Mendoza (IBAM-CONICET), Alte. Brown 500, Chacras de Coria, 5505 Mendoza, Argentina.
authors.forename: María F
authors.initials: MF
authors.lastname: Silva
authors.affiliation: Departamento de Química Analítica, Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Instituto de Química Rosario (IQUIR-CONICET), Suipacha 531, Rosario S2002LRK, Argentina.
authors.forename: Alejandro C
authors.initials: AC
authors.lastname: Olivieri
mesh_terms: D000872:Anthocyanins / Q000032:analysis*; D001118:Argentina; D015415:Biomarkers / Q000032:analysis*; D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D016002:Discriminant Analysis; D016018:Least-Squares Analysis; D013058:Mass Spectrometry / Q000379:methods*; D014920:Wine / Q000032:analysis / Q000145:classification*
chemical_list: D000872:Anthocyanins; D015415:Biomarkers
keywords: Discriminant partial least-squares; Liquid chromatography–mass spectrometry; Multivariate curve resolution; Wine discrimination