计算机辅助UPLC-TOF-MS技术快速分析共煎煮对四物汤化学成分的影响

Identification of Constituents in Siwu Decoction by UPLC-TOF-MS and Computer Aid Analysis

运用计算机辅助UPLC-TOF-MS技术快速分析共煎煮对四物汤化学成分的影响。通过与空白组比较实现信号滤噪,用自制自动化预鉴别Searcher软件与自建四物汤化学成分数据库数据进行自动化比对,并用自制Sourcer程序分析四物汤信号的单药来源,实现化学成分快速鉴别。用t检验p值排序法寻找四物汤药味共煎煮过程中含量发生变化的化学成分。结果显示,从四物汤水煎液中快速鉴别信号达187个,其中鉴别出19种存在多离子证据的化学成分。四物汤共煎煮后大多数成分有较单独煎煮煎出减少的趋势,只有极少数成分在单煎液中没有信号或信号很弱,而在共煎液中信号明显,推测共煎煮过程中可能只有极少量新生成的化学成分或药味固有成分煎出大幅增加。

Using ultra-performance liquid chromatography time-of-flight mass spectrometry( UPLC-TOF-MS)and computer aided technology to rapidly analyze the influences of the chemical composition of Siwu Decoction after boiling the individual crude drugs together. Data were compared with control group to filter noise signal. Using one in-house software Searcher and localized Siwu database for automatic identification and using another in-house software Sourcer to tentatively analyze the origin of the chemical composition from Siwu Decoction. The datasets were processed with t-test and p values sort to holistically compare the contents in Siwu Decoction. 187 chemical compounds separated from Siwu Decoction were achieved and 19 of them were identified through multiple types of ions.The contents of pooled individual boiling extracts were higher than that in co-boiling Siwu Decoction. Few of contents significantly increased after boiling the individual crude drugs together. This work indicates that only a small amount of the new generation produced or crude drugs of natural ingredients may significantly increase through the boiling process.