Li Wu, Hu Bing, Wang Ming-wei
Guang Pu Xue Yu Guang Pu Fen Xi. 2014 Dec;34(12):3235-40.
In the present paper, the terahertz time-domain spectroscopy (THz-TDS) identification model of borneol based on principal component analysis (PCA) and support vector machine (SVM) was established. As one Chinese common agent, borneol needs a rapid, simple and accurate detection and identification method for its different source and being easily confused in the pharmaceutical and trade links. In order to assure the quality of borneol product and guard the consumer's right, quickly, efficiently and correctly identifying borneol has significant meaning to the production and transaction of borneol. Terahertz time-domain spectroscopy is a new spectroscopy approach to characterize material using terahertz pulse. The absorption terahertz spectra of blumea camphor, borneol camphor and synthetic borneol were measured in the range of 0.2 to 2 THz with the transmission THz-TDS. The PCA scores of 2D plots (PC1 X PC2) and 3D plots (PC1 X PC2 X PC3) of three kinds of borneol samples were obtained through PCA analysis, and both of them have good clustering effect on the 3 different kinds of borneol. The value matrix of the first 10 principal components (PCs) was used to replace the original spectrum data, and the 60 samples of the three kinds of borneol were trained and then the unknown 60 samples were identified. Four kinds of support vector machine model of different kernel functions were set up in this way. Results show that the accuracy of identification and classification of SVM RBF kernel function for three kinds of borneol is 100%, and we selected the SVM with the radial basis kernel function to establish the borneol identification model, in addition, in the noisy case, the classification accuracy rates of four SVM kernel function are above 85%, and this indicates that SVM has strong generalization ability. This study shows that PCA with SVM method of borneol terahertz spectroscopy has good classification and identification effects, and provides a new method for species identification of borneol in Chinese medicine.
本文建立了基于主成分分析(PCA)和支持向量机(SVM)的冰片太赫兹时域光谱(THz-TDS)识别模型。冰片作为一种常用的中药材,由于其来源不同且在制药和贸易环节容易混淆,需要一种快速、简便、准确的检测和识别方法。为保证冰片产品质量,维护消费者权益,快速、高效、准确地鉴别冰片对其生产和交易具有重要意义。太赫兹时域光谱是一种利用太赫兹脉冲表征材料的新型光谱方法。采用透射式太赫兹时域光谱系统,在0.2~2 THz范围内测量了艾片、冰片和合成冰片的太赫兹吸收光谱。通过主成分分析得到三种冰片样品的二维图(PC1×PC2)和三维图(PC1×PC2×PC3)的主成分得分,二者对三种不同类型的冰片均具有良好的聚类效果。用前10个主成分(PCs)的数值矩阵代替原始光谱数据,对三种冰片的60个样本进行训练,然后对另外60个未知样本进行识别。由此建立了四种不同核函数的支持向量机模型。结果表明,SVM径向基核函数对三种冰片的识别分类准确率均为100%,选取径向基核函数的SVM建立冰片识别模型,此外,在有噪声的情况下,四种SVM核函数的分类准确率均在85%以上,表明SVM具有较强的泛化能力。本研究表明,PCA结合SVM方法对冰片太赫兹光谱具有良好的分类识别效果,为中药材冰片的品种鉴定提供了一种新方法。