高等学校化学学报 ›› 2011, Vol. 32 ›› Issue (11): 2515.

• 研究论文 • 上一篇    下一篇

基于选择离子集成谱的中药质量评价新方法

张玉峰, 范骁辉, 瞿海斌   

  1. 浙江大学药物信息学研究所, 杭州 310058
  • 收稿日期:2010-12-03 修回日期:2011-03-25 出版日期:2011-11-10 发布日期:2011-10-14
  • 通讯作者: 瞿海斌 E-mail:quhb@zju.edu.cn
  • 基金资助:

    国家重大科技专项“重大新药创制”项目(批准号: 2009ZX09313-036, 2009ZX09304-002)和国家自然科学基金(批准号: 81001687)资助.

Novel Approach for Quality Evaluation of Traditional Chinese Medicine Based on Integrated Selected-ion Chromatograms

ZHANG Yu-Feng, FAN Xiao-Hui, QU Hai-Bin*   

  1. Pharmaceutical Informatics Institute, Zhejiang University, Hangzhou 310058, China
  • Received:2010-12-03 Revised:2011-03-25 Online:2011-11-10 Published:2011-10-14
  • Contact: QU Hai-Bin E-mail:quhb@zju.edu.cn
  • Supported by:

    国家重大科技专项“重大新药创制”项目(批准号: 2009ZX09313-036, 2009ZX09304-002)和国家自然科学基金(批准号: 81001687)资助.

摘要: 采用液相色谱-质谱(LC-MS)联用技术建立了不同产地的双丹方(丹参和丹皮)煎剂的指纹图谱, 并提出一种将二维的LC-MS数据转化为一维的选择离子集成谱(ISIC)的方法. 通过主成分分析考察了ISIC与总离子流色谱图(TIC)和保留时间校正后的TIC对不同产地药材的区分能力. 结果表明, ISIC能全面反映不同产地的丹参和丹皮成分间的差异; 而TIC由于色谱峰重叠严重, 对不同产地的药材无区分能力, 保留时间校正后的TIC仅能反映不同产地丹参成分间的差异. 该方法运算速度快, 适于大批量样本分析, 生成的ISIC信息量大, 且不需校正保留时间, 可直接用于后续的统计分析.

关键词: 选择离子集成谱, 双丹方, 液相色谱-质谱联用技术

Abstract: A liquid chromatography-mass spectrometry(LC-MS) based fingerprinting method was developed to study the Shuangdan extracts prepared by Danshen and Danpi from different habits; the two-way LC-MS datasets were converted to one-way integrated selected-ion chromatograms(ISICs) by our homely-made software and their discriminate power together with total ion chromatograms(TICs) and retention time corrected TICs were evaluated by principle component analysis. The results showed that ISICs surpassed TICs and retention time corrected TICs to separate herbal extracts from different places of produce. This transformation approach is rather fast and compatible with large datasets. The ISICs having more chemical information than TICs could be directly exported to statistical softwares for further analysis, whose retention times do not need to be corrected.

Key words: Integrated selected-ion chromatogram(ISIC), Shuangdan formula, Liquid chromatography-mass spectrometry(LC-MS)

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