CBDB

Comprehensive understanding of the molecular composition in Chinese baijiu is of a great value for understanding the flavor and improving the quality. Liquid chromatography-mass spectrometry (LC-MS) is a good tool for the analysis of Chinese baijiu. However, lack of the related database makes corresponding LC-MS data difficult to be annotated. Therefore, we constructed a Chinese baijiu compound database (CBDB) containing 5709 compounds based on literatures and text mining, and further a Chinese baijiu LC-MS database (LCMS-CBDB) was built by endowing each compound with retention time, exact mass, and MS/MS spectrum. In total 468 compounds were identified in six Chinese baijiu samples by searching LCMS-CBDB. Further, database enhancement strategies were proposed based on biological transformations and theoretical homologue expansion, which allows the identification of new compounds. Five monoglycerides were successfully identified and validated using the extended CBDB, four of them were reported in baijiu for the first time.

全面解析中国白酒的分子组成，对于阐明其风味特质与提升品质具有重要价值。液相色谱-质谱联用法（LC-MS）是分析中国白酒的有效工具。然而，相关数据库的缺失使得对应的LC-MS数据难以完成注释。为此，本研究基于文献与文本挖掘构建了包含5709种化合物的中国白酒化合物数据库（CBDB），并进一步为每种化合物赋予保留时间、精确质量数与串联质谱（MS/MS）谱图信息，建成中国白酒LC-MS数据库（LCMS-CBDB）。通过检索LCMS-CBDB，研究人员在6份中国白酒样品中共计鉴定出468种化合物。此外，本研究基于生物转化与理论同源物拓展提出了数据库增强策略，可实现新化合物的鉴定。利用拓展后的CBDB，研究人员成功鉴定并验证了5种单甘油酯，其中4种为首次在白酒中被报道。