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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. 4 — a Annotated known and unknown metabolites in NIST human urine samples (positive ionization mode). The left panel is the statistics of annotated peaks in the multilayer networks, and the right panel is the statistics of annotated known and unknown peaks. b Corroborations of annotated unknown metabolites with different in silico MS/MS tools. c A corroboration example of unknown metabolite 4-hydroxyhippuric acid using in silico MS/MS tools. d Global annotations of metabolites in different biological samples in positive ionization mode. The left panel is the statistics of annotated peaks in the multilayer network, and the right panel is the statistics of known and unknown metabolites. e Summary of biotransformation types of annotated unknown metabolites. The color represents different biotransformation types, and the node size represents the frequency number. Source data are provided as a Source Data file.