药学学报, 2021, 56(1): 113-129
引用本文:
刘洁, 李月婷, 陈奕君, 肖红斌. 高分辨质谱数据处理策略在中药体内外成分检测和表征中的应用进展[J]. 药学学报, 2021, 56(1): 113-129.
LIU Jie, LI Yue-ting, CHEN Yi-jun, XIAO Hong-bin. Advances in high-resolution mass spectrometric-based data-mining technologies for detecting and characterizing the components and metabolites of Chinese materia medica[J]. Acta Pharmaceutica Sinica, 2021, 56(1): 113-129.

高分辨质谱数据处理策略在中药体内外成分检测和表征中的应用进展
刘洁1,2, 李月婷2,3, 陈奕君2,4, 肖红斌1,2
1. 北京中医药大学, 北京中医药研究院, 北京 100029;
2. 北京中医药大学中药分析与转化研究中心, 北京 100029;
3. 北京中医药大学中药学院, 北京 100029;
4. 北京中医药大学中医学院, 北京 100029
摘要:
中药物质基础研究是中药现代化研究的基础。现代高分辨质谱(HRMS)已成为成分定性分析的有力手段。近年来,一些基于高分辨质谱的数据处理策略,如全信息串联质谱扫描采集策略、基于MS/MSALL的所有理论碎片离子的连续窗口采集技术、质量亏损过滤技术、特征离子过滤技术、质谱树状图过滤技术等极大地推动了中药物质基础的阐明。本文分别从中药类成分、全成分和中药体内成分三个方面综述高分辨质谱数据处理策略在中药体内外成分检测和表征中的应用进展,为中药成分和体内代谢物的快速发现和结构表征提供方法参考。
关键词:    中药      高分辨质谱      数据处理策略      类成分      全成分      体内成分     
Advances in high-resolution mass spectrometric-based data-mining technologies for detecting and characterizing the components and metabolites of Chinese materia medica
LIU Jie1,2, LI Yue-ting2,3, CHEN Yi-jun2,4, XIAO Hong-bin1,2
1. Beijing Research Institute of Chinese Medicine, Beijing University of Chinese Medicine, Beijing 100029, China;
2. Research Center for Chinese Medicine Analysis and Transformation, Beijing University of Chinese Medicine, Beijing 100029, China;
3. School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 100029, China;
4. School of Traditional Chinese Medicine, Beijing University of Chinese Medicine, Beijing 100029, China
Abstract:
Research on the material basis of Chinese materia medica (CMM) is the basis for modernization of CMM. High-resolution mass spectrometry (HRMS) has become a powerful tool for the qualitative analysis of the components of CMM. Some data-mining strategies based on high-resolution mass spectrometry, such as full-information tandem mass spectrometry scanning acquisition strategy, sequential windowed acquisition of all theoretical fragment ions, mass detect filter, characteristic ion filter, mass spectral tree similarity filter, etc. have greatly promoted the elucidation of the qualitative basis of CMM. In order to provide methods for the rapid discovery and structural characterization of components and metabolites of CMM, this review summarized the advances in HRMS-based data-mining technologies for detecting and characterizing the compounds and metabolites of CMM, which includes class compounds, all compounds and metabolites.
Key words:    Chinese materia medica    high-resolution mass spectrometry    data mining strategy    class compound    total compounds    metabolite   
收稿日期: 2020-08-24
DOI: 10.16438/j.0513-4870.2020-1385
基金项目: 国家自然科学基金项目(81803703,81774155);重大新药创制国家科技重大专项(2019ZX09201004);中国博士后科学基金面上项目(2018M630119);北京中医药大学新教师启动基金项目(2020-JYB-XJSJJ-022).
通讯作者: 肖红斌,Tel/Fax:86-10-64286490,E-mail:hbxiao69@163.com
Email: hbxiao69@163.com
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