title: Joint NMR and Solid-Phase Microextraction-Gas Chromatography Chemometric Approach for Very Complex Mixtures: Grape and Zone Identification in Wines.
abstract: In very complex mixtures, classification by chemometric methods may be limited by the difficulties to extract from the NMR or gas chromatography/mass spectrometry (GC/MS) experimental data information useful for a reliable classification. The joint analysis of both data has showed its superiority in the biomedical field but is scarcely used in foodstuffs and never in wine in spite of the complexity of their spectra and classification. In this article we show that univariate and multivariate principal component analysis-discriminant analysis (PCA-DA) statistics applied to the combined (1)H NMR and solid-phase microextraction-gas chromatography (SPME-GC) data of a collection of 270 wines from Galicia (northwest Spain) allows a discrimination and classification not attainable from the separate data, distinguishing wines from autochthonous and nonautochthonous grapes, mono- from the plurivarietals, and identifying, in part, the geographical subzone of origin of the albariño wines. A general and automatable protocol, based on the signal integration of selected ROIs (regions of interest), is proposed that allows the fast and reliable identification of the grape in Galician wines.
authors.affiliation: Unidade de Resonancia Magnética, RIAIDT, Edificio CACTUS, ‡Unidade de Espectrometría de Masas e Proteómica, RIAIDT, Edificio CACTUS, and §Centro Singular de Investigación en Química Biológica y Materiales Moleculares, CIQUS, Universidad de Santiago , Campus Vida, Santiago de Compostela, 15782, Spain.
authors.forename: Manuel
authors.initials: M
authors.lastname: Martin-Pastor
authors.affiliation: Unidade de Resonancia Magnética, RIAIDT, Edificio CACTUS, ‡Unidade de Espectrometría de Masas e Proteómica, RIAIDT, Edificio CACTUS, and §Centro Singular de Investigación en Química Biológica y Materiales Moleculares, CIQUS, Universidad de Santiago , Campus Vida, Santiago de Compostela, 15782, Spain.
authors.forename: Esteban
authors.initials: E
authors.lastname: Guitian
authors.affiliation: Unidade de Resonancia Magnética, RIAIDT, Edificio CACTUS, ‡Unidade de Espectrometría de Masas e Proteómica, RIAIDT, Edificio CACTUS, and §Centro Singular de Investigación en Química Biológica y Materiales Moleculares, CIQUS, Universidad de Santiago , Campus Vida, Santiago de Compostela, 15782, Spain.
authors.forename: Ricardo
authors.initials: R
authors.lastname: Riguera