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. 2022 Jan 30;10:21. doi: 10.1186/s40168-021-01221-8

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© The Author(s) 2022

Open AccessThis 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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated in a credit line to the data.

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Fig. 6 — Molecular network showing bacterial associated metabolites and their molecular families with in silico annotation and hypothetical structures. Metabolomics-based molecular network of 11 bacterial associated metabolites (BAMs) and their molecular families coloured by putative chemical classes retrieved through a consensus of SIRIUS+CSI:FingerID and the GNPS based MolNetEnhancer workflow as indicated in the legend. A total of 350 metabolites were selected based on the bacterial association test and cosine relation to BAMs. Neighbour nodes of the significant nodes were co-selected to increase knowledge on chemical structural information of BAMs. Small nodes indicate metabolites in a network with bacterial associated metabolites. Edges are coloured according to shared motifs from MS2LDA and MotifDB databases or spectral similarity (cosine score > 0.7) as indicated in the legend. Unclassified molecular families were removed from the figure to increase clarity. Hypothetical structures suggested by in silico are shown and substructural motifs are highlighted with corresponding edge colours in the showed hypothetical structures