中药分析中质谱数据的可视化分析技术及其应用  

Applications of Mass Spectrometry Combined with Data Visualization Techniques in Research of Traditional Chinese Drugs Analysis

作　　者：单琪媛[1] 华一卉 刘骞[1] 田港[1] 贾艳丽[1] 石森林[1] 

机构地区：[1]浙江中医药大学药学院,浙江杭州310053 [2]句容市市场监督管理局,江苏句容212400

出　　处：《中华中医药学刊》2017年第12期3138-3142,I0027-I0032,共11页Chinese Archives of Traditional Chinese Medicine

基　　金：国家自然科学基金青年科学基金项目(81703707);浙江省教育厅一般科研项目(Y201738438);浙江省科技厅科技计划项目(2013C33179);浙江中医药大学校级科研基金项目[(2015)751200F011]

摘　　要：中药成分复杂多样,含量千差万别;然而随着质谱技术日新月异的发展,能从中药样本中获得的原始数据急剧增长,这为进一步的中药质谱数据解析提出了新的挑战。质谱数据的可视化数据处理技术能够从多角度辅助解析质谱数据,实现解析过程的图像化、高效率、多视角;在中药分析中,通过数据挖掘手段,获得中药成分、来源、亲缘关系等相关信息,进一步揭示药效基础、毒性作用、代谢途径等深层次信息,探索潜在的疾病生物标记物、疾病诊断因子,成为寻找潜在药物靶点、设计先导化合物、开发新药的有力工具。通过综述近年来国内外中药质谱可视化分析技术相关文献,介绍质谱数据的可视化分析技术及其在中药分析中的具体应用,希望能为广大中药研究者提供有益参考。There are many components in traditional Chinese medicine, with contents varies. As the updated technol- ogies in mass spectrometry industry, we could obtain the data with exponential growth, which brings heavy tasks for inves- tigators. The data visualization techniques can help analyzing mass spectrometry in a broad way, realizing the whole ana- lyzing progress visible and high - efficiency from multiple angles. We can obtain the chemical components, origins, clus- ter relation information from theses TCM drugs as well as enclosure effects and mechanisms, toxicity, metabolic path- ways, biomarkers and diagnosis factors. It is a powerful tool for leading compound design and drug discovery. This paper reviewed the application of mass spectrometry coupled with data visualization techniques in vivo - vitro analysis of tradi- tional Chinese drugs.

关 键 词：中药分析 质谱数据可视化分析 代谢组学 生物标记物 

分 类 号：R284.1[医药卫生—中药学]