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利用~H NMR 指纹图谱和多元统计分析对兵豆(Lens culinaris Medik.)进行地理来源判别。

Geographical origin discrimination of lentils (Lens culinaris Medik.) using H NMR fingerprinting and multivariate statistical analyses.

机构信息

Dipartimento di Chimica, Università di Bari "Aldo Moro", Via Orabona 4, 70126 Bari, Italy.

Dipartimento di Chimica, Università di Bari "Aldo Moro", Via Orabona 4, 70126 Bari, Italy.

出版信息

Food Chem. 2017 Dec 15;237:743-748. doi: 10.1016/j.foodchem.2017.05.159. Epub 2017 Jun 1.

Abstract

Lentil samples coming from two different countries, i.e. Italy and Canada, were analysed using untargeted H NMR fingerprinting in combination with chemometrics in order to build models able to classify them according to their geographical origin. For such aim, Soft Independent Modelling of Class Analogy (SIMCA), k-Nearest Neighbor (k-NN), Principal Component Analysis followed by Linear Discriminant Analysis (PCA-LDA) and Partial Least Squares-Discriminant Analysis (PLS-DA) were applied to the NMR data and the results were compared. The best combination of average recognition (100%) and cross-validation prediction abilities (96.7%) was obtained for the PCA-LDA. All the statistical models were validated both by using a test set and by carrying out a Monte Carlo Cross Validation: the obtained performances were found to be satisfying for all the models, with prediction abilities higher than 95% demonstrating the suitability of the developed methods. Finally, the metabolites that mostly contributed to the lentil discrimination were indicated.

摘要

来自意大利和加拿大两个不同国家的小扁豆样本采用非靶向核磁共振指纹图谱结合化学计量学进行分析,以建立能够根据其地理来源对其进行分类的模型。为此,采用软独立建模分类类比(SIMCA)、k-最近邻(k-NN)、主成分分析后线性判别分析(PCA-LDA)和偏最小二乘判别分析(PLS-DA)对 NMR 数据进行分析,并对结果进行比较。对于 PCA-LDA,获得了最佳的平均识别率(100%)和交叉验证预测能力(96.7%)组合。所有统计模型均通过使用测试集和进行蒙特卡罗交叉验证进行验证:对于所有模型,获得的性能都令人满意,预测能力均高于 95%,证明了所开发方法的适用性。最后,确定了对小扁豆分类贡献最大的代谢物。

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