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Fei Wang, Jaanus Liigand, Siyang Tian, David Arndt, Russell Greiner, David Scott Wishart
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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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, 93(34), 11692–11700. https://doi.org/10.1021/acs.analchem.1c01465
Wang, Fei, et al. "CFM-ID 4.0: More Accurate ESI-MS/MS Spectral Prediction and Compound Identification." Analytical Chemistry, vol. 93, no. 34, 2021, pp. 11692–11700, https://doi.org/10.1021/acs.analchem.1c01465.
Wang, Fei, Jaanus Liigand, Siyang Tian, David Arndt, Russell Greiner, and David Scott Wishart. "CFM-ID 4.0: More Accurate ESI-MS/MS Spectral Prediction and Compound Identification." Analytical Chemistry 93, no. 34 (2021): 11692–11700. https://doi.org/10.1021/acs.analchem.1c01465.
Wang F., Liigand J., Tian S. [и др.] CFM-ID 4.0: More Accurate ESI-MS/MS Spectral Prediction and Compound Identification // Analytical Chemistry. — 2021. — Vol. 93, № 34. — P. 11692–11700. — URL: https://doi.org/10.1021/acs.analchem.1c01465
@article{wang2021cfmid,
title = {{CFM-ID 4.0: More Accurate ESI-MS/MS Spectral Prediction and Compound Identification}},
author = {Fei Wang and Jaanus Liigand and Siyang Tian and David Arndt and Russell Greiner and David Scott Wishart},
journal = {Analytical Chemistry},
year = {2021},
volume = {93},
number = {34},
pages = {11692--11700},
doi = {10.1021/acs.analchem.1c01465},
url = {https://doi.org/10.1021/acs.analchem.1c01465}
}TY - JOUR AU - Wang, Fei AU - Liigand, Jaanus AU - Tian, Siyang AU - Arndt, David AU - Greiner, Russell AU - Wishart, David Scott TI - CFM-ID 4.0: More Accurate ESI-MS/MS Spectral Prediction and Compound Identification JO - Analytical Chemistry VL - 93 IS - 34 SP - 11692 EP - 11700 PY - 2021 DA - 2021/08/17 DO - 10.1021/acs.analchem.1c01465 UR - https://doi.org/10.1021/acs.analchem.1c01465 ER -
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