基于特征的分子网络与MS2LDA在Lanbuzheng对化合物进行分析,基于超高性能液体染色学-四极 Exactive Orbitrap高分辨率质谱学
Xixian Kong1, Guanghuan Tian1,2, Tong Wu1
1Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing, China.
Journal of separation science
|August 21, 2024
概括
这项研究描述了兰布 (Geum japonicum var. 中国) 使用先进的质谱法. 分子网络识别了210种未知的化合物,有助于发现这种传统中医药中潜在的活性成分.
科学领域:
- 植物化学 植物化学
- 分析化学 分析化学
- 药理学是指药理学,它是指药理学.
背景情况:
- 兰布 (Geum japonicum var. 在日本有很多种. 中药 (Chinese) 是一种来自中国西南的传统中药.
- 它以造血和抗氧化特性而闻名.
- 未知的化学成分阻碍了药理学理解和质量控制.
研究的目的:
- 为了全面描述兰布的化学成分.
- 用先进的分析技术识别未知的成分.
- 建立一个质量控制和药理学研究的基础.
主要方法:
- 超高性能液态染色学与四极 Exactive Orbitrap 高分辨率质谱学 (UHPLC-QE-Orbitrap-HRMS) 相结合.
- 基于特征的分子网络 (FBMN) 和MS2LDA用于亚结构分析.
- 使用自定义库进行化合物识别的SIRIUS和网络注释传播.
主要成果:
- 构建了兰布成分的分子网络.
- 坦宁,三烯,黄和被确定为主要成分.
- 210个未知的化合物被用65个已知的化合物作为参考进行了注释.
结论:
- 分子网络促进了复杂植物提取物中有效的化合物注释.
- 这种方法有助于在Lanbuzheng中初步识别药理活性成分.
- 这项研究为进一步研究兰布的药用特性提供了基础.
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