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. 2022 Nov 4;13:6656. doi: 10.1038/s41467-022-34537-6

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© The Author(s) 2022

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 5 — a Workflow for validation of recurrent unknown metabolites using repository-mining. b Repository-mining statistics of data sets and data files for 186 recurrent unknown metabolites in human urine samples. c Repository-mining distributions of 186 recurrent unknown metabolites in species and sample types (left panel). The right panel is the summed distributions of 186 recurrent unknowns in species and sample types. d–f Repository-mining and structural validation of a recurrent unknown metabolite (M262T526): d recurrent distributions of species and sample types; the inner and outer pie plots are the distributions in species and sample types, respectively; e peak of M262T526 was annotated as O-sulfotyrosine by KGMN; f structural validation using the synthetic standard by matching retention time and MS/MS spectrum. g–i Repository-mining and structural validation of a recurrent unknown metabolite (M196T420): g recurrent distributions of species and sample types; h peak of M196T420 was annotated as 4-hydroxyhippuic acid by KGMN; i structural validation using the synthetic standard by matching retention time and MS/MS spectrum. Source data are provided as a Source Data file.