Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry combined with chemometrics to identify the origin of Chinese medicinal materials

• Published in: RSC advances 2022-06, Vol.12 (26), p.16886-16892
• Main Authors: Fang, Huan, Chen, Yue, Wu, Hai-Long, Chen, Yao, Wang, Tong, Yang, Jian, Fu, Hai-Yan, Yang, Xiao-Long, Li, Xu-Fu, Yu, Ru-Qin
• Format: Article
• Language: English
• Subjects: Chemistry; Chemometrics; Chinese medicine; Classification; Desorption; Discriminant analysis; Geographical locations; Ionization; Ions; Mass spectrometry; Principal components analysis; Scientific imaging; Spectroscopy; Traditional Chinese medicine
• ISSN: 2046-2069; 2046-2069
• DOI: 10.1039/d2ra02040h

Geographical origin and authenticity are two core factors to promote the development of traditional Chinese medicine (TCM) herbs perception in terms of quality and price. Therefore, they are important to both sellers and consumers. Herein, we propose an efficient, accurate method for discrimination of genuine and non-authentic producing areas of TCM by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS). Take Atractylodes macrocephala Koidz (AMK) of compositae as an example, the MALDI-TOF MS spectra data of 120 AMK samples aided by principal component analysis-linear discriminant analysis (PCA-LDA), partial least squares discriminant analysis (PLS-DA) and random forest (RF) successfully differentiated Zhejiang province, Anhui province and Hunan province AMK according to their geographical location of origin. The correct classification rates of test set were above 93.3%. Furthermore, 5 recollected AMK samples were used to verify the performance of the classification models. The outcome of this study can be a good resource in building a database for AMK. The combined utility of MALDI-TOF MS and chemometrics is expected to be expanded and applied to the origin traceability of other TCMs. The flow chart for geographical origin traceability of AMK based on matrix-assisted laser desorption/ionization time-of-flight mass spectrometry combined with chemometrics.