Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics

Z Lai, H Tsugawa, G Wohlgemuth, S Mehta… - Nature …, 2018 - nature.com
Z Lai, H Tsugawa, G Wohlgemuth, S Mehta, M Mueller, Y Zheng, A Ogiwara, J Meissen…
Nature methods, 2018nature.com
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 …
Abstract
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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