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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PubChem Substance and Compound databases
Kim, S., Thiessen, P. A., Bolton, E. E., Chen, J., Fu, G., Gindulyte, A., Han, L., He, J., He, S., Shoemaker, B. A., et al. (2016) · Nucleic Acids Research · doi:10.1093/nar/gkv951 · Cited by 5,436
MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis
Tsugawa, H., Cajka, T., Kind, T., Ma, Y., Higgins, B., Ikeda, K., Kanazawa, M., VanderGheynst, J., Fiehn, O., & Arita, M. (2015) · Nature Methods · doi:10.1038/nmeth.3393 · Cited by 3,397
Self-citationMetabolomics analysis reveals large effects of gut microflora on mammalian blood metabolites
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Self-citationEnzyme promiscuity: A mechanistic and evolutionary perspective
Tawfik, O. K. A. D. S. (2010) · Annual Review of Biochemistry · doi:10.1146/annurev-biochem-030409-143718 · Cited by 1,355
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Self-citationMetabolomics by Gas Chromatography–Mass Spectrometry: Combined Targeted and Untargeted Profiling
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Self-citationQuality control for plant metabolomics: reporting MSI‐compliant studies
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Identification of bioactive metabolites using activity metabolomics
Rinschen, M. M., Ivanisevic, J., Giera, M., & Siuzdak, G. (2019) · Nature Reviews Molecular Cell Biology · doi:10.1038/s41580-019-0108-4 · Cited by 1,008
Multi-omics analyses of radiation survivors identify radioprotective microbes and metabolites
Guo, H., Chou, W.-C., Lai, Y., Liang, K., Tam, J. W., Brickey, W. J., Chen, L., Montgomery, N. D., Li, X., Bohannon, L. M., et al. (2020) · Science · doi:10.1126/science.aay9097 · Cited by 561
McGarrah, R. W., Crown, S. B., Zhang, G.-F., Shah, S. H., & Newgard, C. B. (2018) · Circulation Research · doi:10.1161/circresaha.117.311002 · Cited by 423
CFM-ID 4.0: More Accurate ESI-MS/MS Spectral Prediction and Compound Identification
Wang, F., Liigand, J., Tian, S., Arndt, D., Greiner, R., & Wishart, D. S. (2021) · Analytical Chemistry · doi:10.1021/acs.analchem.1c01465 · Cited by 409
Zhou, Z., Luo, M., Zhang, H., Yin, Y., Cai, Y., & Zhu, Z.-J. (2022) · Nature Communications · doi:10.1038/s41467-022-34537-6 · Cited by 339
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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