title: HPLC/qTOF-MS-oriented characteristic components data set and chemometric analysis for the holistic quality control of complex TCM preparations: Niuhuang Shangqing pill as an example.
abstract: The quality control of Da-Fu-Fang (DFF), referring to the traditional Chinese medicine (TCM) preparations comprising more than 10 TCMs, is challenging due to their extreme chemical complexity. In this study, a strategy is proposed for the holistic quality control of DFFs based on HPLC/qTOF-MS-oriented characteristic components data set (CCDS) and chemometric analysis. Niuhuang Shangqing pill (NHSQP), composed of 19 TCMs, is used to illustrate this strategy. The fingerprint profiling of NHSQP by HPLC/qTOF-MS resulted in the characterization of 190 compounds, comprising 47 unambiguously identified by reference standard comparison. A CCDS containing 60 characteristic components was constructed by analyzing the MS spectral differentiation of the crude drugs, a laboratory-made NHSQP powder, and negative control preparations. With the established CCDS, it was possible to simultaneously monitor 16 out of the 19 drugs involved in NHSQP. Subsequently, 26 NHSQP samples from different vendors were evaluated by the qualitative and semi-quantitative analyses of their LC/MS fingerprint data. The 60 characteristic components were detected in all of the NHSQP samples, which demonstrated their authenticity. When compared with the standard sample No. 3, however, 15 of the NHSQP samples exhibited inferior quality. Samples No. 21 and No. 13 differed significantly based on a PCA score plot, and the components responsible for the differentiation were confirmed to originate from different TCMs. This strategy is a powerful and easy method to implement and provides a potential approach to establishing the holistic quality control of complex TCM preparations.
authors.affiliation: Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road 501, Shanghai 201203, China.
authors.forename: Dan-dan
authors.initials: DD
authors.lastname: Wang
authors.affiliation: Shenyang Pharmaceutical University, Wenhua Road 103, Shenyang 110016, China.
authors.forename: Jian
authors.initials: J
authors.lastname: Liang
authors.affiliation: Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road 501, Shanghai 201203, China.
authors.forename: Wen-zhi
authors.initials: WZ
authors.lastname: Yang
authors.affiliation: Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road 501, Shanghai 201203, China.
authors.forename: Jin-jun
authors.initials: JJ
authors.lastname: Hou
authors.affiliation: Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road 501, Shanghai 201203, China.
authors.forename: Min
authors.initials: M
authors.lastname: Yang
authors.affiliation: Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road 501, Shanghai 201203, China.
authors.forename: Juan
authors.initials: J
authors.lastname: Da
authors.affiliation: Agilent Technologies Inc., Shanghai 200131, China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Wang
authors.affiliation: Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road 501, Shanghai 201203, China.
authors.forename: Bao-hong
authors.initials: BH
authors.lastname: Jiang
authors.affiliation: Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road 501, Shanghai 201203, China.
authors.forename: Xuan
authors.initials: X
authors.lastname: Liu
authors.affiliation: Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road 501, Shanghai 201203, China. Electronic address: wanyingwu@mail.shcnc.ac.cn.
authors.forename: Wan-ying
authors.initials: WY
authors.lastname: Wu
authors.affiliation: Shanghai Research Center for Modernization of Traditional Chinese Medicine, National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Haike Road 501, Shanghai 201203, China. Electronic address: daguo@simm.ac.cn.
authors.forename: De-an
authors.initials: DA
authors.lastname: Guo
mesh_terms: D002851:Chromatography, High Pressure Liquid; D004365:Drugs, Chinese Herbal / Q000737:chemistry*; D008516:Medicine, Chinese Traditional / Q000379:methods; D010946:Plants, Medicinal / Q000737:chemistry*; D011786:Quality Control; D053719:Tandem Mass Spectrometry / Q000379:methods
chemical_list: D004365:Drugs, Chinese Herbal; C530450:niuhuang shangqing
keywords: Characteristic components data set; Chemometrics; Complex traditional Chinese medicine preparation; High performance liquid chromatography/quadrupole time-of-flight mass spectrometry; Niuhuang Shangqing pill