Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics

Zijuan Lai; Hiroshi Tsugawa; Gert Wohlgemuth; Sajjan Mehta; Matthew Mueller; Yuxuan Zheng; Atsushi Ogiwara; John Meissen; Megan Showalter; Kohei Takeuchi; Tobias Kind; Peter Beal; Masanori Arita; Oliver Fiehn

doi:10.1038/nmeth.4512

Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics

Zijuan Lai, Hiroshi Tsugawa, Gert Wohlgemuth, Sajjan Mehta, Matthew Mueller, Yuxuan Zheng, Atsushi Ogiwara, John Meissen, Megan Showalter, Kohei Takeuchi, Tobias Kind, Peter Beal, Masanori Arita, Oliver Fiehn

Chemistry

Research output: Contribution to journal › Article › peer-review

107 Scopus citations

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.

Original language	English (US)
Pages (from-to)	53-56
Number of pages	4
Journal	Nature Methods
Volume	15
Issue number	1
DOIs	https://doi.org/10.1038/nmeth.4512
State	Published - Jan 3 2018

ASJC Scopus subject areas

Biotechnology
Biochemistry
Molecular Biology
Cell Biology

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Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics. / Lai, Zijuan; Tsugawa, Hiroshi; Wohlgemuth, Gert; Mehta, Sajjan; Mueller, Matthew; Zheng, Yuxuan; Ogiwara, Atsushi; Meissen, John; Showalter, Megan; Takeuchi, Kohei; Kind, Tobias; Beal, Peter; Arita, Masanori; Fiehn, Oliver.

In: Nature Methods, Vol. 15, No. 1, 03.01.2018, p. 53-56.

Research output: Contribution to journal › Article › peer-review

Lai, Zijuan ; Tsugawa, Hiroshi ; Wohlgemuth, Gert ; Mehta, Sajjan ; Mueller, Matthew ; Zheng, Yuxuan ; Ogiwara, Atsushi ; Meissen, John ; Showalter, Megan ; Takeuchi, Kohei ; Kind, Tobias ; Beal, Peter ; Arita, Masanori ; Fiehn, Oliver. / Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics. In: Nature Methods. 2018 ; Vol. 15, No. 1. pp. 53-56.

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