cfmid.wishartlab.com
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CFM-ID | cfmid.wishartlab.com Reviews
https://cfmid.wishartlab.com
CFM-ID
cfmid.wishartlab.com
CFM-ID: Compound Identification
http://cfmid.wishartlab.com/identify
Determines the compounds that most closely match to a given spectra. The spectra for each candidate compound (in the provided list) are predicted using a pre-trained model and compared to the input spectra. The top candidates are ranked according to how closely they match and returned in a list. Or an EI spectra example. Or an example .msp file. Required for .msp files only. The number of results to return. Leave blank to return all results. Please wait while your input is validated (this may take a few ...
CFM-ID: Help
http://cfmid.wishartlab.com/help
The Spectra Prediction utility predicts the spectra for a given input molecule. The molecule must be represented in either InChI format. InChI strings need to start with "InChI=" and are not expected to have any charge - an additional H will be added. InChI strings need to contain AT LEAST the main layer with its chemical formula and atom connections sublayers for proper computation. InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3. Indicates the specific adduct used. InChI=1S/...
CFM-ID: Spectra Prediction
http://cfmid.wishartlab.com/predict
Predicts the spectra for a given input molecule. Spectra are computed for low (10V), medium (20V) and high (40V) collision energy levels and are represented by a list of 'mass intensity' pairs, each corresponding to a peak in the spectra. InChI or SMILES format. InChI strings need to start with "InChI=" and are not expected to have any charge - an additional H will be added. Maximum compound size is 200 atoms. Load an InChI example. Or another SMILES example.
CFM-ID: Publications
http://cfmid.wishartlab.com/publications
More information on the Competitive Fragmentation Modeling method and this web server can be found in the following publications:. Allen F, Greiner R, and Wishart D. Computational prediction of electron ionization mass spectra to assist in GC-MS compound identification. Submitted, 2016. Supporting Data: https:/ sourceforge.net/p/cfm-id/code/HEAD/tree/supplementary material/2016 ei ms paper/. Metabolomics. June 2014. Nucleic Acids Res. June 2014.
CFM-ID: Data
http://cfmid.wishartlab.com/data
Windows executables and cross-platform source code with full documentation are freely available at http:/ sourceforge.net/projects/cfm-id. Supplementary files containing test molecule lists and trained models are also available on that site. Lists of all tested metabolites, with id numbers and SMILES strings. HMDB: hmdb mol list.txt. MassBank: massbank mol list.txt. Metlin (postive): metab mol list.txt. Metlin (negative): neg metab mol list.txt. Spectrum prediction statistics for various datasets. Comple...
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Natural Products Chemistry Breaking News | Scoop.it
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CF Microbiology | Live Richly
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CFM-ID
We have recently updated to CFM-ID 2.0! You may notice some small changes to the user interface, as CFM-ID now supports EI spectra and the .msp file format. Please contact us. If you notice any irregularities or errors. Thank you! Provides a method for accurately and efficiently identifying metabolites in spectra generated by electrospray tandem mass spectrometry (ESI-MS/MS). The program uses Competitive Fragmentation Modeling. Predicting the spectra for a given chemical structure. The models used here w...
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