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使用集成的4合1分析系统和MetaboTarget算法进行草药产品的增强代谢物分析

Mengyuan Wang¹, Yunuo Fan¹, Ye Zhang¹

¹State Key Laboratory of Natural Medicines, School of Traditional Chinese Pharmacy, China Pharmaceutical University, No 639 Longmian Dadao, Nanjing, 211198, China.

Journal of chromatography. A

|January 7, 2026

概括

结合MetaboTarget算法的新型4合1液态染色体质谱系统,增强了复杂草药产品的质量控制. 这种策略可以识别更多的化合物和代谢物,克服分析方面的挑战.

科学领域:

分析化学分析化学
药理学药理学是指药理学的学科.
自然产品化学自然产品化学

背景情况:

草药产品具有复杂的化学特征,这给质量控制带来了重大挑战.
准确识别和定量活性化合物及其代谢物对于确保有效性和安全性至关重要.

研究的目的:

开发一个全面的分析策略,深入分析草药产品.
改善生物矩阵中的代谢物识别,解决内源干扰和低分析物丰度等问题.

主要方法:

使用一个极度扩展的液体染色学质谱系统 (4-in-1分析系统).
开发了一个基于Python的以代谢物为导向的有针对性的选算法 (MetaboTarget),集成了代谢反应规则.
基于特征的分子网络 (FBMN) 用于在血样本中的代谢物表征.

主要成果:

4合1系统扩展了分析物检测在广泛的极性频谱.
该MetaboTarget算法成功预测和识别了潜在的代谢物.
应用于Gegen Qinlian Decoction (GQD),注释了303个成分和181个血代谢物.

结论:

综合策略为复杂的草药产品的全面表征提供了一个强大的工具.
这种方法克服了代谢物识别的局限性,为传统药物提供了更好的质量控制.

关键词:

4在1分析系统的分析系统.对象:良煮的.植物产品植物产品在MetaboTarget算法中,我们使用的是MetaboTarget算法.代谢物的注释.

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