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标题：13C NMR-Based Chemical Fingerprint for the Varietal and Geographical Discrimination of Wines
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作者：Alberto Mannu ; Ioannis K. Karabagias ; Maria Enrica Di Pietro 等
期刊名称：Foods
电子版ISSN：2304-8158
出版年度：2020
卷号：9
期号：8
页码：1040-1058
DOI：10.3390/foods9081040
出版社：MDPI Publishing
摘要：A fast, economic, and eco-friendly methodology for the wine variety and geographical origin differentiation using 13C nuclear magnetic resonance (NMR) data in combination with machine learning was developed. Wine samples of different grape varieties cultivated in different regions in Greece were subjected to 13C NMR analysis. The relative integrals of the 13C spectral window were processed and extracted to build a chemical fingerprint for the characterization of each specific wine variety, and then subjected to factor analysis, multivariate analysis of variance, and k-nearest neighbors analysis. The statistical analysis results showed that the 13C NMR fingerprint could be used as a rapid and accurate indicator of the wine variety differentiation. An almost perfect classification rate based on training (99.8%) and holdout methods (99.9%) was obtained. Results were further tested on the basis of Cronbach’s alpha reliability analysis, where a very low random error (0.30) was estimated, indicating the accuracy and strength of the aforementioned methodology for the discrimination of the wine variety. The obtained data were grouped according to the geographical origin of wine samples and further subjected to principal component analysis (PCA) and partial least squares-discriminant analysis (PLS-DA). The PLS-DA and variable importance in projection (VIP) allowed the determination of a chemical fingerprint characteristic of each geographical group. The statistical analysis revealed the possibility of acquiring useful information on wines, by simply processing the 13C NMR raw data, without the need to determine any specific metabolomic profile. In total, the obtained fingerprint can be used for the development of rapid quality-control methodologies concerning wine.
关键词：wine; 13 C NMR fingerprint; MANOVA; factor analysis; k -nearest neighbors; partial least squares-discriminant analysis; variable importance in projection; varietal discrimination; geographical discrimination wine ; 13 C NMR fingerprint ; MANOVA ; factor analysis ; k -nearest neighbors ; partial least squares-discriminant analysis ; variable importance in projection ; varietal discrimination ; geographical discrimination