The DOI matches its Crossref record; 39 of the 39 references it cites were found in a registry or an index.
CFM-ID 4.0: More Accurate ESI-MS/MS Spectral Prediction and Compound Identification
Open accessAbstract
mass-spectrum-to-compound identification. This work improves CFM-ID's ability to predict ESI-MS/MS spectra from compounds by (1) learning parameters from features based on the molecular topology, (2) adding a new approach to ring cleavage that models such cleavage as a sequence of simple chemical bond dissociations, and (3) expanding its hand-written rule-based predictor to cover more chemical classes, including acylcarnitines, acylcholines, flavonols, flavones, flavanones, and flavonoid glycosides. We demonstrate that this new version of CFM-ID (version 4.0) is significantly more accurate than previous CFM-ID versions in terms of both EI-MS/MS spectral prediction and compound identification. CFM-ID 4.0 is available at http://cfmid4.wishartlab.com/ as a web server and docker images can be downloaded at https://hub.docker.com/r/wishartlab/cfmid.
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HMDB 4.0: the human metabolome database for 2018
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Perspectives in computational mass spectrometry: recent developments and key challenges
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Metadata
- Authors
- Wang, F., Liigand, J., Tian, S., Arndt, D., Greiner, R., & Wishart, D. S.
- Venue
- Analytical Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2021-08-17
- Volume
- 93
- Issue
- 34
- Pages
- 11692-11700
- ISSN
- 0003-2700 (ISSN-L)
- 1520-6882
- OpenAlex
- W3194841450
- Cited by
- 409
- References
- 39
- FWCI
- 19.92
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Wang, F., Liigand, J., Tian, S., Arndt, D., Greiner, R., & Wishart, D. S. (2021). CFM-ID 4.0: More Accurate ESI-MS/MS Spectral Prediction and Compound Identification. Analytical Chemistry. https://doi.org/10.1021/acs.analchem.1c01465
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