The DOI matches its Crossref record; 32 of the 32 references it cites were found in a registry or an index.
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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