Plant Biochemistry, Albrecht-von-Haller Institute for Plant Sciences, Georg-August University of Goettingen, 37073 Goettingen, Germany.
Cells. 2022 Mar 17;11(6):1025. doi: 10.3390/cells11061025.
The large structural diversity of specialized metabolites represents a substantial challenge in untargeted metabolomics. Modern LC-QTOF instruments can provide three- to four-digit numbers of auto-MS/MS spectra from sample sets. This case study utilizes twelve structurally closely related flavonol glycosides, characteristic specialized metabolites of plant tissues, some of them isomeric and isobaric, to illustrate the possibilities and limitations of their identification. This process requires specific software tools that perform peak picking and feature alignment after spectral deconvolution and facilitate molecular structure base searching with subsequent fragmentation to obtain initial ideas about possible structures. The final assignment of a putative identification, so long as spectral databases are not complete enough, requires structure searches in a chemical reference database, such as SciFinder, in attempts to obtain additional information about specific product ions of a metabolite candidate or check its feasibility. The highlighted problems in this process not only apply to specialized metabolites in plants but to those occurring in other organisms as well. This case study is aimed at providing guidelines for all researchers who obtain data from such analyses but are interested in deeper information than just Venn diagrams of the feature distribution in their sample groups.
专业化代谢产物的结构多样性很大，这给非靶向代谢组学带来了巨大的挑战。现代 LC-QTOF 仪器可以从样品集中提供三到四位自动 MS/MS 谱数字。本案例研究利用了十二种结构上密切相关的黄酮醇糖苷，它们是植物组织的特征性专业化代谢产物，其中一些是同分异构的和等质量的，以说明它们鉴定的可能性和局限性。这个过程需要特定的软件工具，这些工具在光谱解卷积后执行峰提取和特征对齐，并促进分子结构基础搜索，随后进行片段化，以获得关于可能结构的初步想法。只要光谱数据库不够完整，对假定鉴定的最终分配就需要在化学参考数据库（如 SciFinder）中进行结构搜索，以试图获得代谢物候选物的特定产物离子的更多信息或检查其可行性。在这个过程中突出的问题不仅适用于植物中的专业化代谢产物，也适用于其他生物体中的代谢产物。本案例研究旨在为所有从这类分析中获得数据但对其样品组中特征分布的维恩图以外的更深入信息感兴趣的研究人员提供指导。
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