基于非目标~1H NMR指纹图谱技术验证中国葡萄酒原产地  

Verification of the geographical origin of Chinese wines based on non-targeted ~1H NMR fingerprinting

作　　者：樊双喜 钟其顶[2,3] 黄占斌[1] 杨彤辉 

机构地区：[1]中国矿业大学(北京)化学与环境工程学院,北京100083 [2]中国食品发酵工业研究院,北京100015 [3]全国食品发酵标准化中心,北京100015

出　　处：《食品与发酵工业》2018年第2期187-193,共7页Food and Fermentation Industries

基　　金：国家自然科学基金(31601553和31601580);北京市科技新星计划(xx2016B079);科技部"十三五"重大科技计划(2016YFF0203903);欧盟地平线2020(635690-OLEUM-2020-SFS-2014-2015);科技部国际合作项目(2015DFA31720)

摘　　要：为了探讨非目标指纹图谱技术验证中国葡萄酒原产地的可行性,采用一维核磁共振氢谱(1H NMR)技术,对沙城、昌黎和昌吉三大特色原产地葡萄酒的224个样品进行分析。结果表明,主成分分析(principal component analysis,PCA)结合线性判别分析(linear discriminant analysis,LDA)建立的留一交叉验证模型,实现对沙城、昌黎和昌吉葡萄酒原产地样品准确识别率为92%,73%和68%;为避免PCA/LDA模型出现过拟合现象,采用外部重复双随机交叉验证方法对PCA/LDA模型的有效性进行验证。葡萄酒1H NMR指纹图谱包含葡萄酒原产地特征信息,通过多变量统计分析可以构建非目标1H NMR指纹图谱的中国葡萄酒产地验证技术模型。Herein,the feasibility of discriminating Chinese wines from different geographical origins using nontargeted ~1H NMR fingerprinting was investigated. 224 wine samples from three distinctive geographical origins(Shacheng,Changli and Changji) were measured. Principal component analysis(PCA) combined with linear discriminant analysis(LDA) using internal leave one-out cross validation were employed to establish the discrimination model of the three geographical origins. Accuracy of classification of wine samples from Shacheng,Changli and Changji were 92%,73%,68%,respectively. In order to avoid the overfitting,repeated double random cross validation methods were used to verify the validity of the PCA/LDA model. This study suggested that ~1H NMR fingerprinting of wines contained the geographical origin feature information,the non-targeted ~1H NMR fingerprinting model for verifying Chinese wines based on their geographical origins could be constructed by multivariate statistical analysis technology.

关 键 词：葡萄酒原产地 一维核磁共振氢谱 主成分分析 线性判别分析 留一交叉验证 重复双随机交叉验证 

分 类 号：O657.2[理学—分析化学] TS262.6[理学—化学]