Data processing results summary.

Salvia schimperi is widely used in Ethiopian folk medicine, particularly its raw and roasted seeds for treating ailments such as diarrhea. While numerous reports on its traditional uses and biological activities exist, limited chemical datasets are available on this plant. This study aimed to annotate and identify the phytochemical constituents in S. schimperi seed extracts. The ground samples of S. schimperi seeds (raw and roasted) were extracted with 80% methanol prior to metabolomic analysis using LCMS. Data processing and compound identification were conducted using MZmine, SIRIUS and XCMS platforms. Multivariate statistical analyses and biological targets prediction were carried out via XCMS, MetaboAnalyst, BindingDB and Therapeutic Target Databases. Annotation by SIRIUS based on ZODIAC, SIRIUS and confidence scores criteria, validated 99 of the 689 identified compounds. Among the compounds annotated by METLIN in XCMS, 105 were predicted to be of significant value based on multivariate analysis of MetaboAnalyst. Compounds annotated comprised of primary and secondary metabolites. Two alkaloid compounds (actinonin and indole acrylate) were identified as significant from SIRIUS and METLIN/MetaboAnalyst, with actinonin described as a potent antibacterial metabolite. To our knowledge, this study represents the first metabolomic fingerprinting of S. schimperi seed extracts, revealing diverse bioactive phytochemicals with nutritional and therapeutic potential. The consistent identification of actinonin suggests promising antibacterial applications. Roasting significantly alters the metabolite profile, reducing certain nutritional components such as isoleucine. These findings underline the importance of processing methods in determining phytochemical composition and bioactivity. Further research would explore the toxicity and potential functional food applications.

辛氏鼠尾草（Salvia schimperi）在埃塞俄比亚民间医药中应用广泛，其生籽与焙烤籽尤其常用于治疗腹泻等病症。尽管已有诸多关于其传统用途与生物活性的研究报道，但针对该植物的化学数据集仍较为匮乏。本研究旨在对辛氏鼠尾草籽提取物中的植物化学成分进行注释与鉴定。将研磨后的辛氏鼠尾草生籽与焙烤籽样品用80%甲醇进行提取，随后采用液相色谱-质谱联用（LCMS）开展代谢组学分析。数据处理与化合物鉴定工作依托MZmine、SIRIUS及XCMS平台完成。多变量统计分析与生物靶点预测工作则通过XCMS、MetaboAnalyst、结合数据库（BindingDB）与治疗靶点数据库（Therapeutic Target Databases）开展。基于ZODIAC、SIRIUS及置信度评分标准，通过SIRIUS完成的注释验证了689个鉴定化合物中的99个。在通过XCMS中METLIN注释的化合物中，经MetaboAnalyst多变量分析后，有105个被预测具有较高研究价值。注释得到的化合物涵盖初生代谢物与次生代谢物。经SIRIUS、METLIN/MetaboAnalyst鉴定得到的两种生物碱化合物（肌氨素（actinonin）与吲哚丙烯酸酯（indole acrylate））具有显著研究价值，其中肌氨素被报道为一种强效抗菌代谢物。据我们所知，本研究首次对辛氏鼠尾草籽提取物开展代谢组学指纹图谱分析，揭示了多种兼具营养与治疗潜力的活性植物化学成分。肌氨素的稳定检出提示其在抗菌领域具有良好的应用前景。焙烤工艺会显著改变代谢物谱，降低异亮氨酸（isoleucine）等部分营养成分的含量。上述研究结果凸显了加工方式对植物化学成分组成与生物活性的重要影响。未来的研究将进一步探索其毒性与潜在的功能食品应用场景。