Chemometrics in Quality Control of Traditional Chinese Medicines

The modernization and globalization of traditional Chinese medicines (TCMs) require the implementation of a robust quality control system, and the application of modern theories and technologies in analytical chemistry can greatly facilitate the establishment of such a system. However, inherent “uncertainties” are often present in the chemical measurement data obtained from TCMs using modern analytical instruments. To address this issue, the utilization and further development of Chemometrics are urgently needed. It plays a crucial role in reducing or eliminating the “uncertainties” associated with the chemical composition, structure, and other relevant information of the TCMs, primarily focusing on qualitative identification and quantitative determination. Given that TCMs are complex multi-component systems, future quality evaluation may encompass in silico prediction of physical/chemical properties and activities. Furthermore, it is essential to establish a link between the measured data and biological activity. Achieving these objectives necessitates continuous advancements in Chemometrics and close collaboration with artificial intelligence. In essence, the quality control of TCMs requires extensive knowledge of Chemometrics, both existing and yet to be explored. This chapter provides a comprehensive discussion on various topics, including “sampling for analytical purposes,” “experimental design and optimization,” “evaluation of experimental measurements,” “fingerprint pre-processing,” “multivariate calibration and multivariate resolution,” “pattern recognition of fingerprint data,” “fingerprint-efficacy modeling,” “structure–property/activity relationship,” and “expert system of TCMs fingerprint.”