Classification of Chinese wine varieties using 1H NMR spectroscopy combined with multivariate statistical analysis
Classification of Chinese wine varieties using 1H NMR spectroscopy combined with multivariate statistical analysis
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H-1核磁共振波谱结合多元统计分析对中国葡萄酒品种进行分类
DOI：
10.1016/j.foodcont.2017.11.002
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发表时间：
2018-06-01
期刊：
影响因子：
6
通讯作者：
Huang, Zhanbin
中科院分区：
文献类型：
--
作者：
Fan, Shuangxi;Zhong, Qiding;Huang, Zhanbin
本研究利用核磁共振氢谱结合主成分分析（PCA）和线性判别分析（LDA）两步多元统计方法，探讨了鉴别中国红、白色葡萄酒品种的可行性。分别对赤霞珠、玫瑰蜜、蛇龙珠3个葡萄品种和白鹅膏、龙眼、霞多丽3个白色葡萄品种进行了葡萄酒品质测定。采用分段峰对齐来处理记录的H-1 NMR谱的峰错位。对齐的H-1 NMR光谱的合并用于数据简化。将所得箱用作随后的PCA和LDA分析的输入变量。PCA和LDA的组合产生了足够的歧视的审查葡萄品种。PCA/LDA模型的有效性通过内部留一交叉验证（LOOCV）和外部重复双随机交叉验证（RDRCV）得到证实。LOOCV和RDRCV对红葡萄酒品种的平均正确分类率分别为82%和83%，对白色葡萄酒品种的平均正确分类率分别为94%和90%。结果表明，1H-1 NMR谱结合多元分析是鉴别中国葡萄酒真伪的有效工具。(C)2017爱思唯尔有限公司版权所有
In this study, the feasibility of discriminating grape varieties of Chinese red and white wines was investigated using H-1 NMR spectroscopy in combination with a multivariate statistical procedure consisting of two steps: principal component analysis (PCA) plus linear discriminant analysis (LDA). Three grape varieties of red wines (Cabernet Sauvignon, Rose Honey, Cabernet Gernischt) and white wines (Ugni Blanc, Long Yan, Chardonnay) were examined, respectively. A segment-wise peak alignment was employed to handle peak misalignments of recorded H-1 NMR spectra. Binning of the aligned H-1 NMR spectra was performed for data reduction. The resulting bins were employed as input variables for the subsequent PCA and LDA analyses. The combination of PCA and LDA yielded in a sufficient discrimination of the examined grape varieties. The validity of the PCA/LDA model was confirmed by internal leave-one-out cross validation (LOOCV) as well as by external repeated double random cross validation (RDRCV). LOOCV and RDRCV led to average correct classification rates of 82% and 83% for red wine varieties, respectively, and 94% and 90% for white wine varieties, respectively. The results demonstrate that H-1 NMR spectroscopy combined with multivariate analysis is an effective tool for verifying the authenticity of Chinese wines. (C) 2017 Elsevier Ltd. All rights reserved.