Rapid identification and quantification of Panax notoginseng with its adulterants by near infrared spectroscopy combined with chemometrics

Traditional methods for identification of Panax notoginseng (PN) such as high performance liquid chromatography (HPLC) and gas chromatography (GC) are time-consuming, laborious and difficult to realize rapid and online analysis. In this research, the feasibility of identification and quantification of PN with rhizoma curcumae (RC), Curcuma longa (CL) and rhizoma alpiniae offcinarum (RAO) are investigated by using near infrared (NIR) spectroscopy combined with chemometrics. Five chemical pattern recognition methods including hierarchical cluster analysis (HCA), partial least squares-discriminant analysis (PLS-DA), artificial neural networks (ANN), support vector machine (SVM) and extreme learning machine (ELM) are used to build identification model of the dataset with 109 samples of PN and its three adulterants. Then seven datasets of binary, ternary and quaternary adulterations of PN are designed, respectively. Five multivariate calibration methods, i.e., principal component regression (PCR), support vector regression (SVR), partial least squares regression (PLSR), ANN and ELM are used to build quantitative model and compared for each dataset. separately. Finally, in order to further improve the prediction accuracy, SG smoothing, 1st derivative, 2nd derivative, continuous wavelet transform (CWT), standard normal variate (SNV), multiple scatter correction (MSC) and their combinations are investigated. Results show that PLS-DA and SVM can achieve 100% classification accuracy for identification of 109 PN with its three adulterants. PLSR is an optimal calibration method by comprehensive consideration of prediction accuracy, over-fitting and efficiency for the quantitative analysis of seven adulterated datasets. Furthermore, the predictive ability of the PLSR model for PN contents can be improved obvious by pretreating the spectra by the optimal preprocessing method, with correlation coefficients of which all higher than 0.99. (C) 2018 Elsevier B.V. All rights reserved.