The cluster analysis of traditional Chinese medicine authenticity identification technique assisted by chemometrics.

ABSTRACT

This study explore the authenticity identification technique of traditional Chinese medicine (TCM) using chemometrics in conjunction with cluster analysis. A clustering Gaussian mixture model was constructed and applied for the data clustering analysis of four types of TCM. Chemical measurements combined with discrete wavelet transform (DWT), Fourier transform infrared spectroscopy (FTIR), and Fourier self-deconvolution (FSD) were utilized for the detailed differentiation of Bupleurum scorzonerifolium, Bupleurum yinchowense, Bupleurum marginatum, and Bupleurum smithii Wolff var. parvifolium. Differences in the attenuated total reflection-FTIR (ATR-FTIR) spectra among the four TCMs were observed. Utilizing clustering algorithms, the one-dimensional DWT of the infrared spectra of samples was employed for the authentication of Chinese herbal medicines. The model demonstrates optimal performance throughout 2000 rounds of network training. The accuracy (88.6 %), sensitivity (86.5 %), and specificity (82.7 %) of the model constructed in this study significantly surpassed those of the CNN model accuracy (67.7 %), sensitivity (70.4 %), and specificity (68.5 %) (P < 0.05). By setting the cluster size K = 5 and the number of Gaussian mixture model components to 5, the model effectively fits the actual number of categories within the dataset. Infrared spectroscopy analysis revealed distinct carbon-oxygen stretching vibration absorption peaks between 1025 and 1200 cm-1 for Bupleurum scorzonerifolium, Bupleurum yinchowense, Bupleurum marginatum, and Bupleurum smithii Wolff var. parvifolium, indicating strong absorption peaks of carbohydrates. A comprehensive structural information analysis revealed a similarity of above 0.982 among the four types of TCM. Combined with chemometrics and intelligent algorithm-based cluster analysis, successful and accurate authentication of TCM authenticity was achieved, providing an effective methodology for quality control in TCM.