Joint NMR and Solid-Phase Microextraction–Gas Chromatography Chemometric Approach for Very Complex Mixtures: Grape and Zone Identification in Wines

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• 作者：Manuel Martin-Pastor ; Esteban Guitian ; Ricardo Riguera
• 刊名：Analytical Chemistry
• 出版年：2016
• 出版时间：June 21, 2016
• 年：2016
• 卷：88
• 期：12
• 页码：6239-6246
• 全文大小：345K
• 年卷期：0
• ISSN：1520-6882

文摘

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 ¹H 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.