Targeted and Nontargeted Wine Analysis by 1H NMR Spectroscopy Combined with Multivariate Statistical Analysis. Differentiation of Important Parameters: Grape Variety, Geographical Origin, Y
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- 作者：Rolf Godelmann ; Fang Fang ; Eberhard Humpfer ; Birk Sch眉tz ; Melanie Bansbach ; Hartmut Sch盲fer ; Manfred Spraul
- 刊名：Journal of Agricultural and Food Chemistry
- 出版年：2013
- 出版时间：June 12, 2013
- 年：2013
- 卷：61
- 期：23
- 页码：5610-5619
- 全文大小：476K
- 年卷期：v.61,no.23(June 12, 2013)
- ISSN：1520-5118
文摘
The authenticity, the grape variety, the geographical origin, and the year of vintage of wines produced in Germany were investigated by 1H NMR spectroscopy in combination with several steps of multivariate data analysis including principal component analysis (PCA), linear discrimination analysis (LDA), and multivariate analysis of variance (MANOVA) together with cross-validation (CV) embedded in a Monte Carlo resampling approach (MC) and others. A total of about 600 wines were selected and carefully collected from five wine-growing areas in the southern and southwestern parts of Germany. Simultaneous saturation of the resonances of water and ethanol by application of a low-power eight-frequency band irradiation using shaped pulses allowed for high receiver gain settings and hence optimized signal-to-noise ratios. Correct prediction of classification of the grape varieties of Pinot noir, Lemberger, Pinot blanc/Pinot gris, M眉ller-Thurgau, Riesling, and Gew眉rztraminer of 95% in the wine panel was achieved. The classification of the vintage of all analyzed wines resulted in correct predictions of 97 and 96%, respectively, for vintage 2008 (n = 318) and 2009 (n = 265). The geographic origin of all wines from the largest German wine-producing regions, Rheinpfalz, Rheinhessen, Mosel, Baden, and W眉rttemberg, could be predicted 89% correctly on average. Each NMR spectrum could be regarded as the individual 鈥渇ingerprint鈥?of a wine sample, which includes information about variety, origin, vintage, physiological state, technological treatment, and others.