A strategy for intelligent chemical profiling-guided precise quantitation of multi-components in traditional Chinese medicine formulae-QiangHuoShengShi decoction

Due to the tremendous clinical value, more and more Traditional Chinese Medicines (TCMs) and their formulae are attracted by world's attention. QiangHuoShengShi (QHSS) decoction is one of classic TCM formulae, which is clinically used for treating various rheumatic diseases. However, the phytochemical constituents of QHSS have rarely been reported. A simple, intelligent, and comprehensive strategy was developed to characterize the phytochemical-fingerprint and quantify the chemical-markers for precise quality evaluation of QHSS. Firstly, a new deep-learning assisted mass defect filter (MDF) method was built for rapid and accurate classification of mass spectrum (MS) ions acquired by ultra-high performance liquid chromatography quadrupole time of flight tandem mass spectrometry (UHPLC-Q-TOF/MS). Subsequently, herb species-specific chemical-category and characteristic identification were used for further characterization of multi-components. As the result, seven major types of compounds in QHSS were intelligently differentiated and 183 phytochemical compounds were tentatively identified. Finally, a sensitive scheduled multiple reaction monitoring (sMRM) detection method was applied to precisely quantify 37 target analytes in QHSS decoction. This integrated strategy would provide an alternative method for chemical-material basis study of more herbal medicine or natural products.