Journal
NATURE METHODS
Volume 15, Issue 1, Pages 53-+Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/NMETH.4512
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Funding
- US National Science Foundation (NSF)-Japan Science and Technology Agency (JST) Strategic International Collaborative Research Program (SICORP)
- US National Science Foundation [MCB 113944, MCB 1611846]
- US National Institutes of Health [U24 DK097154]
- AMED-Core Research for Evolutionary Science and Technology (AMED-CREST)
- JSPS KAKENHI [15K01812, 15H05897, 15H05898, 17H03621]
- Grants-in-Aid for Scientific Research [15H05898, 15K01812, 15K21738, 15H05897] Funding Source: KAKEN
- NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASES [U24DK097154] Funding Source: NIH RePORTER
- NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES [R01GM080784] Funding Source: NIH RePORTER
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Novel metabolites distinct from canonical pathways can be identified through the integration of three cheminformatics tools: BinVestigate, which queries the BinBase gas chromatography-mass spectrometry (GC-MS) metabolome database to match unknowns with biological metadata across over 110,000 samples; MS-DIAL 2.0, a software tool for chromatographic deconvolution of high-resolution GC-MS or liquid chromatography-mass spectrometry (LC-MS); and MS-FINDER 2.0, a structure-elucidation program that uses a combination of 14 metabolome databases in addition to an enzyme promiscuity library. We showcase our workflow by annotating N-methyl-uridine monophosphate (UMP), lysomonogalactosyl-monopalmitin, N-methylalanine, and two propofol derivatives.
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