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
投稿时间:2024-04-19  修订日期:2024-06-05   点此下载全文
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作者中文名作者英文名单位中文名单位英文名E-Mail
王献瑞 wangxianrui 中国食品药品检定研究院 National institutes for food and drug control niuyun006097@163.com 
郭晓晗 Guoxiaohan 中国食品药品检定研究院 National institutes for food and drug control guoxiaohan@nifdc.org.cn 
张佳婷 zhangjiating 中国食品药品检定研究院 National institutes for food and drug control 18341441178@163.com 
张宇 zhangyu 中国食品药品检定研究院 National institutes for food and drug control 1015020457@qq.com 
贺方良 贺方良 中国食品药品检定研究院 National institutes for food and drug control hefangliang0602@126.com 
荆文光 jingwenguang 中国食品药品检定研究院 National institutes for food and drug control jingwenguang@nifdc.org.cn 
李明华 liminghua 中国食品药品检定研究院 National institutes for food and drug control liminghua@nifdc.org.cn 
程显隆 chengxianlong 中国食品药品检定研究院 National institutes for food and drug control cxl@nifdc.org.cn 
魏锋* weifeng 中国食品药品检定研究院 National institutes for food and drug control weifeng@nifdc.org.cn 
基金项目:国家重点研发计划中医药现代化重点专项
中文摘要:目的:在数字化时代背景下,秉承数字化理念,探索中药材的非靶向鉴定并构建中药辨识标准数库。方法:基于UPLC-QTOF-MS分析,获取不同中药材的质谱数据信息,以静态csv文件作为后台存储,并利用Java编写中药“数字身份证”的获取算法,利用Node.js构建前端。以数库内每味中药“数字身份证”为基准,依次对比待测样品数据,通过阈值调控输出匹配可信度排名前10的中药材。结果:基于Node.js和Java成功构建了中药辨识标准数库,其中包含237味的中药材数据,可获取每味中药的“数字身份证”,并实现中药材的非靶向鉴定,其中黄连、人参等中药与自身“数字身份证”的匹配可信度均不低于85%。结论:以“数字身份证”为基准的中药标准辨识数库具有一定的实用性,有利于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。
中文关键词:中药材  数字化  数据库  Java  非靶向鉴定
 
Digital non-targeted identification and application platform construction based on chemical components of Chinese herbal medicines
Abstract:Objective: in the context of digital era, adhering to the concept of digitization, we explored the non-targeted identification of Chinese herbal medicines and constructed a standard identification database of Chinese medicines. Methods: Based on UPLC-QTOF-MS analysis, the mass spectrometry data of different Chinese herbal medicines were obtained, and the static CSV files were used as the background storage. While the program algorithms for obtaining "digital identity card" of Chinese herbal medicines were written in Java, the front-end was constructed by using Node.JS. Taking the "digital identity card" of each Chinese medicine as a benchmark to compare the data of samples to be tested in turn, the output will match the top 10 Chinese herbal medicines in terms of matching credibility through the threshold regulation. Results: based on Node.js and Java, we have successfully constructed a Chinese medicine standard identification database, which contains more than 200 Chinese herbal medicines, and can obtain the "digital identity cards" of Chinese medicines and realize the non-targeting identification of Chinese herbal medicines. The matching credibility between Chinese herbal medicines such as Huanglian, Ginseng and their own "digital identity cards" isn""t less than 80.0%. Conclusion: the Chinese medicine standard identification database based on "digital identity card" has certain practicality, which is conducive to the digital non-targeting identification analysis of Chinese herbal medicines, improves the efficiency of identification analysis, and can provide reference and help for the digital construction of Chinese medicines.
keywords:Chinese herbal medicine  digitization  database  Java  non-targeted identification  
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