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Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics
Open accessAbstract
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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Metadata
- Authors
- Lai, Z., Tsugawa, H., Wohlgemuth, G., Mehta, S., Mueller, M., Zheng, Y., Ogiwara, A., Meissen, J., Showalter, M., Takeuchi, K., Kind, T., Beal, P., Arita, M., & Fiehn, O.
- Venue
- Nature Methods
- Published
- 2017-11-27
- Volume
- 15
- Issue
- 1
- Pages
- 53-56
- ISSN
- 1548-7091 (ISSN-L)
- 1548-7105
- OpenAlex
- W2770501663
- Cited by
- 560
- References
- 32
- FWCI
- 12.04
- Type
- journal article
- Language
- en
- Open access
- green
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