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Chemical profiling of Honghua Xiaoyao tablet and simultaneous determination of its quality markers by liquid chromatography–tandem mass spectrometry combined with chemometrics methods
Author(s) -
Mi Rui,
Li Xiaofeng,
Zhang Zhen,
Cheng Taofang,
Tian Saisai,
Xu Xike,
Zhang Yuhao,
Yuan Wenlin,
Ye Ji,
Liu Li,
Zhang Xinrong
Publication year - 2020
Publication title -
journal of separation science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.72
H-Index - 102
eISSN - 1615-9314
pISSN - 1615-9306
DOI - 10.1002/jssc.202000689
Subject(s) - chemometrics , chromatography , mass spectrometry , chemistry , tandem mass spectrometry , principal component analysis , liquid chromatography–mass spectrometry , quality assessment , computer science , artificial intelligence , evaluation methods , engineering , reliability engineering
Discovering marker components of traditional Chinese medicine formulas is challenging because of the hundreds of components they inherently contain. This study first proposed a reliable and validated method for the comprehensive profiling of chemical constituents in Honghua Xiaoyao tablet by using high‐performance liquid chromatography coupled with mass spectrometry. After searching within the in‐house library, a total of 55 constituents were unambiguously characterized or tentatively identified through reference standards and by comparing mass spectrometry data with literature values. Quantitative analysis of 14 compounds, which were selected as the quality marker components based on a serum pharmacochemistry study, has been performed by triple‐quardrupole mass spectrometry technique. Multiple chemometric methods, including principal components analysis and hierarchical cluster analysis, were subsequently used to analyze the quantitative results, classify samples from three manufacturers, and distinguish the analytical markers. In method validation results, 14 quality marker compounds have shown good linearity ( R 2 ≥ 0.9965) with a relative wide concentration range and acceptable recovery at 98.39–102.46%. The proposed approach provides the chemical evidence for revealing the material basis of Honghua Xiaoyao tablet, and establishes a reliable statistical analysis‐based strategy of quality marker investigation for controlling its quality.