UPLC-MS coupled with a dynamic multiple data processing method for the comprehensive detection of the chemical constituents of the herbal formula San-Miao-Wan

San-Miao-Wan (SMW) is a combination prescription of Cortex Phellodendri Chinensis, Rhizoma Atractylodis, and Radix Achyranthis Bidentatae commonly used to treat arthritis and hyperuricemia, described in the State Pharmacopoeia of the People's Republic of China. However, despite numerous pharmacological studies, the phytochemical constituents of SMW have not been conclusively identified. In the present study, a universally applicable UPLC-ESI-Q-TOF-MS technique coupled with a multiple data processing approach (Mdpa) was developed to carry out comprehensive detection of the chemical constituents of SMW. The Mdpa method can efficiently deal with the large volumes of mass data collected via the use of spectral and chromatographic search algorithms that detect ions at low concentrations. Using an UPLC system, the total analysis time for separation was less than 20 min without the loss of any resolution. In the principal component analysis VIP-plot, 77 ions of interest (36 ions in positive mode, 43 ions in negative mode, and 2 ions in both modes) were extracted. Based on the MS fragmentation patterns of the reference standards, a total of 71 components were identified or tentatively characterized by comparing their retention times, UV and MS spectra with those of reference standards, or through the matching of empirical information with those of the published components in the in-house library. Our results indicated that the developed method could be used as a rapid and effective technique for the structural characterization of phytochemical constituents in SMW. This work is also expected to provide comprehensive information for the quality evaluation study of SMW.