title: Discrimination of raw and processed Dipsacus asperoides by near infrared spectroscopy combined with least squares-support vector machine and random forests.
abstract: Most herbal medicines could be processed to fulfill the different requirements of therapy. The purpose of this study was to discriminate between raw and processed Dipsacus asperoides, a common traditional Chinese medicine, based on their near infrared (NIR) spectra. Least squares-support vector machine (LS-SVM) and random forests (RF) were employed for full-spectrum classification. Three types of kernels, including linear kernel, polynomial kernel and radial basis function kernel (RBF), were checked for optimization of LS-SVM model. For comparison, a linear discriminant analysis (LDA) model was performed for classification, and the successive projections algorithm (SPA) was executed prior to building an LDA model to choose an appropriate subset of wavelengths. The three methods were applied to a dataset containing 40 raw herbs and 40 corresponding processed herbs. We ran 50 runs of 10-fold cross validation to evaluate the model's efficiency. The performance of the LS-SVM with RBF kernel (RBF LS-SVM) was better than the other two kernels. The RF, RBF LS-SVM and SPA-LDA successfully classified all test samples. The mean error rates for the 50 runs of 10-fold cross validation were 1.35% for RBF LS-SVM, 2.87% for RF, and 2.50% for SPA-LDA. The best classification results were obtained by using LS-SVM with RBF kernel, while RF was fast in the training and making predictions.
authors.affiliation: Key Laboratory of Drug Quality Control and Pharmacovigilance, Department of Analytical Chemistry, China Pharmaceutical University, Nanjing, 210009, China.
authors.forename: Ni
authors.initials: N
authors.lastname: Xin
authors.forename: Xiao-Feng
authors.initials: XF
authors.lastname: Gu
authors.forename: Hao
authors.initials: H
authors.lastname: Wu
authors.forename: Yu-Zhu
authors.initials: YZ
authors.lastname: Hu
authors.forename: Zhong-Lin
authors.initials: ZL
authors.lastname: Yang
mesh_terms: D049917:Dipsacaceae / Q000737:chemistry* / Q000145:classification; D016002:Discriminant Analysis; D004365:Drugs, Chinese Herbal / Q000737:chemistry* / Q000145:classification; D016018:Least-Squares Analysis; D015233:Models, Statistical; D012680:Sensitivity and Specificity; D019265:Spectroscopy, Near-Infrared / Q000379:methods*; D060388:Support Vector Machine
chemical_list: D004365:Drugs, Chinese Herbal