Research and Development Center of Chinese Medicine Resources and Biotechnology, Institute of Chinese Materia Medica, Shanghai University of Traditional Chinese Medicine, Shanghai 201203, China.
Department of Pharmacy, Changzheng Hospital, Second Military Medical University, Shanghai 200433, China.
Cells. 2022 Mar 6;11(5):907. doi: 10.3390/cells11050907.
The screening of real features among thousands of ions remains a great challenge in the study of metabolomics. In this research, a workflow designed based on the MetaboFR tool and "feature-rating" rule was developed to screen the real features in large-scale data analyses. Seventy-four reference standards were used to test the feasibility, with 83.21% of real features being obtained after MetaboFR processing. Moreover, the full workflow was applied for systematic characterization of 14 species of the genus , with the result that 87.72% of real features were retained and 69.19% of the in-source fragments were removed. To gain insights into metabolite diversity within this plant family, 1697 real features were tentatively identified, including lipids, phenylpropanoids, organic acids, indole derivatives, etc. Indole derivatives were demonstrated to be the best chemical markers with which to differentiate different species. The rare existence of indole derivatives in () and subsp. Steveniana (S) indicates that the biosynthesis of indole derivatives could play a key role in driving the chemical diversity and evolution of genus . Our workflow provides the foundations for the exploration of real features in metabolomics, and has the potential to reveal the chemical composition and marker metabolites of secondary metabolites in plant fields.
在代谢组学研究中，从数千种离子中筛选真正的特征仍然是一个巨大的挑战。本研究基于 MetaboFR 工具和“特征评分”规则设计了一个工作流程，用于在大规模数据分析中筛选真正的特征。使用 74 个参比标准来测试可行性，经 MetaboFR 处理后可获得 83.21%的真实特征。此外，该完整工作流程还应用于 14 种属的系统特征描述，结果保留了 87.72%的真实特征，并去除了 69.19%的源内碎片。为了深入了解该植物科内代谢物的多样性，共初步鉴定了 1697 个真实特征，包括脂质、苯丙烷类、有机酸、吲哚衍生物等。吲哚衍生物被证明是区分不同物种的最佳化学标志物。吲哚衍生物在 () 和 subsp. Steveniana (S) 中的罕见存在表明，吲哚衍生物的生物合成可能在驱动属的化学多样性和进化中发挥关键作用。我们的工作流程为代谢组学中真正特征的探索提供了基础，并有可能揭示植物领域次生代谢物的化学成分和标记代谢物。
