Zhou Jing, Liu Feng-Jie, Li Xin-Xin, Li Ping, Yang Hua, Liu Yuan-Cai, Chen Yan-He, Wei Chao-Dan, Li Hui-Jun
State Key Laboratory of Natural Medicines, China Pharmaceutical University, Nanjing 210009, China.
Hubei Provincial Key Laboratory for Quality and Safety of Traditional Chinese Medicine Health Food, Jing Brand Co., Ltd., Daye 435100, China.
Chin Herb Med. 2021 May 28;13(3):430-438. doi: 10.1016/j.chmed.2021.05.004. eCollection 2021 Jul.
The quality evaluation of herbal products remains a big challenge. Traceable markers are the core concept of the authentication of herbal products. However, the discovery of traceable markers is labor-intensive and time-consuming. The aim of this study is to develop a convenient approach to rapidly screen the traceable markers for herbal product authentication.
Commercial Jing Liqueur and its 22 species of herbal ingredients were analyzed using HPLC-QTOF-MS and GC-MS to characterize nonvolatile and volatile chemicals. The acquired data were imported into MZmine 2 software for mass detection, chromatogram building, deconvolution and alignment. The aligned data were exported into a csv file and then traceable markers were selected using the built-in filter function in Excel. Finally, the traceable markers were identified by searching against online databases or publications, some of which were confirmed by reference standards.
A total of 288 chemical features transferred from herbal materials to Jing Liqueur product were rapidly screened out. Among them, 52 markers detected by HPLC-QTOF-MS were annotated, while nine volatile markers detected by GC-MS were annotated. Moreover, 30 of these markers were confirmed by comparing with reference standards. A chemical fingerprint consisting of traceable markers was finally generated to ensure the authentication and quality consistency of Jing Liqueur.
A strategy for rapid discovery of traceable markers in herbal products using MZmine 2 software was developed.
草药产品的质量评估仍然是一项巨大挑战。可追溯标记是草药产品鉴定的核心概念。然而，可追溯标记的发现既耗费人力又耗时。本研究的目的是开发一种便捷方法，以快速筛选用于草药产品鉴定的可追溯标记。
使用高效液相色谱-四极杆飞行时间质谱（HPLC-QTOF-MS）和气相色谱-质谱联用仪（GC-MS）对市售劲酒及其22种草药成分进行分析，以表征非挥发性和挥发性化学成分。将采集的数据导入MZmine 2软件进行质量检测、色谱图构建、去卷积和校准。校准后的数据导出到csv文件中，然后使用Excel中的内置筛选功能选择可追溯标记。最后，通过在在线数据库或出版物中搜索来鉴定可追溯标记，其中一些通过对照品进行了确认。
共快速筛选出288个从草药原料转移到劲酒产品中的化学特征。其中，通过HPLC-QTOF-MS检测到的52个标记物得到了注释，而通过GC-MS检测到的9个挥发性标记物也得到了注释。此外，通过与对照品比较，确认了其中30个标记物。最终生成了由可追溯标记组成的化学指纹图谱，以确保劲酒的鉴定和质量一致性。
开发了一种使用MZmine 2软件快速发现草药产品中可追溯标记的策略。
