Liu Xu, Chen Hua-cai, Liu Tai-ang, Li Yin-ling, Lu Zhi-rong, Lu Wen-cong
Laboratory of Chemical Data Mining, Department of Chemistry, College of Sciences, Shanghai University, Shanghai 200444, China.
Guang Pu Xue Yu Guang Pu Fen Xi. 2007 Dec;27(12):2460-3.
Near infrared diffuse reflectance spectra of 50 tobacco samples were pretreated with PCA. The calibration models of determination of the main components in tobacco were developed with support v ector regression (SVR). The models weretested with leave-one-out (LOOCV) method and optimized with parameters of kernel function, penalty coefficient C and insensitive loss function. The root mean square errors (RMSE) with leave-one-out cross validation of the optimal models of nicotine, and total sugars, reductive sugar, and total nitrogen were 0.313, 1.581, 1.412 and 0.117 respectively. Based on the comparison of RMSE of the SVM model with those of the partial least square (PLS), multiplicative linear regression (MLR) and back propagation artificial neuron network (BP-ANN) models, it was found that the SVR model was the most robust one. This study suggested that it is feasible to rapidly determine the main components concentrations by near infrared spectroscopy method based on SVR.
采用主成分分析(PCA)对50个烟草样品的近红外漫反射光谱进行预处理。利用支持向量回归(SVR)建立了烟草中主要成分的测定校准模型。采用留一法(LOOCV)对模型进行测试,并通过核函数参数、惩罚系数C和不敏感损失函数进行优化。尼古丁、总糖、还原糖和总氮最优模型的留一法交叉验证均方根误差(RMSE)分别为0.313、1.581、1.412和0.117。通过比较支持向量机(SVM)模型与偏最小二乘法(PLS)、多元线性回归(MLR)和反向传播人工神经网络(BP-ANN)模型的RMSE,发现SVR模型是最稳健的。本研究表明,基于SVR的近红外光谱法快速测定主要成分浓度是可行的。