基于中药材化学成分的数字化非靶向鉴定及应用平台构建
Digital Non-targeted Identification and Application Platform Construction Based on Chemical Components of Chinese Herbal Medicines
王献瑞 1张佳婷 1郭晓晗 1张宇 1贺方良 2荆文光 1李明华 1程显隆 1魏锋1
作者信息
- 1. 中国食品药品检定研究院 中药民族药检定所,北京 102629;国家药品监督管理局 药品监管科学全国重点实验室,北京 102629
- 2. 中国食品药品检定研究院 中药民族药检定所,北京 102629;中国药科大学 中药学院,江苏 南京 211198
- 折叠
摘要
目的:探索中药材的非靶向鉴定并构建中药化学成分"身份证"信息数据库.方法:基于超高效液相色谱-四极杆飞行时间质谱法(UPLC-QTOF-MS)分析,获取不同中药材的化学成分质谱数据信息,以化学成分的组合特征形成中药材的数字"身份证",构建中药材化学成分"身份证"信息数据库.针对待测样品,采用有序匹配的方法进行数据库检索,实现非靶向鉴定.结果:基于Node.js和Java成功构建了中药材化学成分"身份证"信息数据库,其中包含 237 味中药.基于中药材数字"身份证"特征,实现了中药材的非靶向鉴定.结论:针对中药多成分、整体性的特点,中药化学成分"身份证"信息数据库利用全成分信息的组合特征,实现了中药材及饮片的数字化非靶向鉴定分析,提高鉴定分析效率,可为中药材数字化建设提供参考和帮助.
Abstract
Objective:To explore the non-targeted identification of Chinese herbal medicines and construct an"identity card"information database for the chemical components of Chinese herbal medicines.Methods:Based on ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry(UPLC-QTOF-MS),mass spectrometry data of the chemical components of various Chinese herbal medicines were obtained.Using the combination characteristics of these chemical components,digital"identity card"for Chinese herbal medicines were created,forming the"identity card"information database.For the samples to be tested,an ordered matching method was applied for database retrieval to achieve non-targeted identification.Results:Utilizing Node.js and Java,the"identity card"information database of chemical components for Chinese herbal medicines was successfully constructed,encompassing 237 types of Chinese herbal medicines.Non-targeted identification of Chinese herbal medicines was realized based on their"identity card"characteristics.Conclusion:Considering the multi-component and holistic nature of Chinese herbal medicines,the"identity card"information database for chemical components leverages the combination characteristics of all components to enable digital non-targeted identification and analysis of Chinese herbal medicines and decoction pieces,improving the efficiency of identification and analysis.This database provides valuable reference and support for the digitalization of Chinese herbal medicines.
关键词
中药材/数字化/数据库/Java/非靶向鉴定Key words
Chinese herbal medicines/digitization/database/Java/non-targeted identification引用本文复制引用
出版年
2024
国家科技期刊平台
NSTL
万方数据