期刊
ANALYTICAL CHEMISTRY
卷 93, 期 38, 页码 12833-12839出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.analchem.1c01520
关键词
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资金
- Deutsche Forschungsgemeinschaft [PE 2600/1-1]
- CMFI Cluster of Excellence [EXC 2124]
- National Sciences Foundation [IOS-1656481]
- National Institutes of Health [1DP2GM137413-01]
- ERC Starting Grant [637971]
- Ministerio de Ciencia e Innovacion [PID2019-107724GBI00]
- European Research Council (ERC) [637971] Funding Source: European Research Council (ERC)
ChemProp is a tool for contextualizing molecular networks by scoring abundance changes between connected nodes over sequential data series, which can help prioritize potential biological and chemical transformations or proportional changes of related compounds. This workflow has been tested on defined mixtures and shown utility in prioritizing specific molecules within biological samples, including bacterial transformations of bile acids, human drug metabolism, and bacterial natural products biosynthesis. The ChemProp workflow is freely available through the Global Natural Products Social Molecular Networking (GNPS) environment.
Molecular networking of non-targeted tandem mass spectrometry data connects structurally related molecules based on similar fragmentation spectra. Here, we report the Chemical Proportionality (ChemProp) contextualization of molecular networks. ChemProp scores the changes of abundance between two connected nodes over sequential data series (e.g., temporal or spatial relationships), which can be displayed as a direction within the network to prioritize potential biological and chemical transformations or proportional changes of (biosynthetically) related compounds. We tested the ChemProp workflow on a ground truth data set of a defined mixture and highlighted the utility of the tool to prioritize specific molecules within biological samples, including bacterial transformations of bile acids, human drug metabolism, and bacterial natural products biosynthesis. The ChemProp workflow is freely available through the Global Natural Products Social Molecular Networking (GNPS) environment.
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