Abstract：
Characterization studies of the plant metabolome are crucial for revealing plant physiology, developing functional foods, and controlling quality. Mass spectrometry-based metabolite profiling allows unprecedented qualitative coverage of complex biological extract composition. However, the electrospray ionization used in metabolite profiling generates multiple artifactual signals for a single analyte, which makes it challenging to filter out redundant signals and organize the signals corresponding to abundant constituents. This study proposed a strategy integrating in-source fragments elimination, diagnostic ions recognition, and feature-based molecular networking (ISFE-DIR-FBMN) to simultaneously characterize cycloartane triterpenoids (CTs) from three medicinal Cimicifuga species. The results showed that 63.1 % of the measured ions were redundant. A total of 184 CTs were annotated, with 27.1 % being reported for the first time. It presents a promising approach to assess the composition of natural extracts, thus facilitating new ingredient registrations or natural-extracts-based drug discovery campaigns. Besides, chemometrics analysis of the three Cimicifuga species identified 32 species-specific markers, highlighting significant differences among them. The valuable information can enhance the sustainable utilization and further development of Cimicifuga resources. The codes involved in ISFE-DIR-FBMN are freely available on GitHub (https://github.com/LHJ-Group/ISFE-DIR-FBMN.git).
摘要：
植物代谢组的表征研究对于揭示植物生理学至关重要。开发功能性食品，和控制质量。基于质谱的代谢物分析允许前所未有的复杂生物提取物组合物的定性覆盖。然而,在代谢物分析中使用的电喷雾电离为单一分析物产生多个人为信号，这使得过滤掉冗余信号并组织与丰富成分相对应的信号具有挑战性。本研究提出了一种整合源中碎片消除的策略，诊断离子识别，和基于特征的分子网络（ISFE-DIR-FBMN），可同时表征三种药用升麻属物种的环artane三萜类化合物（CT）。结果表明，63.1％的测量离子是多余的。总共注释了184个CT，27.1%是首次报告。它提出了一种有前途的方法来评估天然提取物的组成，从而促进新成分注册或基于天然提取物的药物发现活动。此外,化学计量学分析的三个Cimicifuga物种确定32种特定的标记，突出它们之间的显著差异。有价值的信息可以增强Cimicifuga资源的可持续利用和进一步开发。ISFE-DIR-FBMN中涉及的代码可在GitHub(https://github.com/LHJ-Group/ISFE-DIR-FBMN上免费获得。git)。
