Chapter 16 - Multivariate Data Analysis for Rapid Identification of Chemical Constituents of Simiao Wan

Abstract

Traditional Chinese medicine (TCM) has been an important resource for providing a large number of potential lead compounds for drug discovery, and represents a cornucopia of plant-derived remedies to discover novel lead molecules for the development of new drugs. Because TCM plays an important role in drug discovery and human health, investigation of phytochemical constituents of TCM has become a hotspot. Therefore the detection and identification of components may be equally important for understanding the pharmacological basis. Since almost every TCM is a multicomponent system, it is important to establish selective, sensitive, and feasible analytical methods for recognition, separation, and identification of multicomponents present in TCM. Recent improvements in analytical instrumentation with improved sensitivity and precision to allow greater resolution of multicomponents are driving the investigation of TCM. Ultrahigh performance liquid chromatography mass spectrometry (UHPLC-MS) technology with automated multivariate data processing approach was established for screening and identification of phytochemical constituents in TCM. Simiao Wan (SW), a well-known and widely used TCM formula, has been extensively used as an adjuvant to chemotherapy for rheumatoid arthritis disease treatment in clinics. UHPLC-MS provides a great deal of data, which are best used for structural elucidation and play an important role in the analysis of complex constituents of herbal medicine. In this study, UHPLC coupled with the electrospray ionization quadrupole time-of-flight mass spectrometry system using a C18 column (1.7μm particle size) was established for rapid separation and structural identification of the constituents in SW.