Plant specialized metabolites have diversified vastly over the course of plant evolution, and they are considered key players in complex interactions between plants and their environment. The chemical diversity of these metabolites has been widely explored and utilized in agriculture and crop enhancement, the food industry, and drug development, among other areas. However, the immensity of the plant metabolome can make its exploration challenging. Here we describe a protocol for exploring plant specialized metabolites that combines high-resolution mass spectrometry and computational metabolomics strategies, including molecular networking, identification of structural motifs, as well as prediction of chemical structures and metabolite classes.

Bioinformatics Group Wageningen University and Research Wageningen the Netherlands

Department of Biochemistry University of Johannesburg Johannesburg South Africa

Department of Genetics and Microbiology Faculty of Science Charles University Prague Czechia

Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences Prague Czechia

International Research and Development Division Omnia Group Ltd Johannesburg South Africa

Methods Mol Biol. 2024;2788:C1-C2. doi: 10.1007/978-1-0716-3782-1_24. PubMed

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