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 | |
| State | Published - Jan 3 2018 |
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ASJC Scopus subject areas
- Biotechnology
- Biochemistry
- Molecular Biology
- Cell Biology
Cite this
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
}
TY - JOUR
T1 - Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics
AU - Lai, Zijuan
AU - Tsugawa, Hiroshi
AU - Wohlgemuth, Gert
AU - Mehta, Sajjan
AU - Mueller, Matthew
AU - Zheng, Yuxuan
AU - Ogiwara, Atsushi
AU - Meissen, John
AU - Showalter, Megan
AU - Takeuchi, Kohei
AU - Kind, Tobias
AU - Beal, Peter
AU - Arita, Masanori
AU - Fiehn, Oliver
PY - 2018/1/3
Y1 - 2018/1/3
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85040181528&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85040181528&partnerID=8YFLogxK
U2 - 10.1038/nmeth.4512
DO - 10.1038/nmeth.4512
M3 - Article
AN - SCOPUS:85040181528
VL - 15
SP - 53
EP - 56
JO - PLoS Medicine
JF - PLoS Medicine
SN - 1549-1277
IS - 1
ER -