Determination of effective wavelengths for discrimination of fruit vinegars using near infrared spectroscopy and multivariate analysis

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• 作者：Fei Liu ; Yong He ; Li Wang
• 关键词：Near infrared spectroscopy ; Fruit vinegars ; Discrimination ; Effective wavelengths ; Partial least squares discriminant analysis ; Least squares-support vector machine
• 刊名：Analytica Chimica Acta
• 出版年：2008
• 期刊代码：2_00032670
• 类别：ch
• 出版时间：12 May 2008
• 卷：615
• 期：1
• 页码：10-17
• 文件大小：767 K

摘要

Near infrared (NIR) spectroscopy based on effective wavelengths (EWs) and chemometrics was proposed to discriminate the varieties of fruit vinegars including aloe, apple, lemon and peach vinegars. One hundred eighty samples (45 for each variety) were selected randomly for the calibration set, and 60 samples (15 for each variety) for the validation set, whereas 24 samples (6 for each variety) for the independent set. Partial least squares discriminant analysis (PLS-DA) and least squares-support vector machine (LS-SVM) were implemented for calibration models. Different input data matrices of LS-SVM were determined by latent variables (LVs) selected by explained variance, and EWs selected by x-loading weights, regression coefficients, modeling power and independent component analysis (ICA). Then the LS-SVM models were developed with a grid search technique and RBF kernel function. All LS-SVM models outperformed PLS-DA model, and the optimal LS-SVM model was achieved with EWs (4021, 4058, 4264, 4400, 4853, 5070 and 5273 cm⁻¹) selected by regression coefficients. The determination coefficient (R²), RMSEP and total recognition ratio with cutoff value ±0.1 in validation set were 1.000, 0.025 and 100%, respectively. The overall results indicted that the regression coefficients was an effective way for the selection of effective wavelengths. NIR spectroscopy combined with LS-SVM models had the capability to discriminate the varieties of fruit vinegars with high accuracy.