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.


ESI Data

Metabolite Lists:

Lists of all tested metabolites, with id numbers and SMILES strings.


Metabolite Identification:

Rankings and scores for metabolite identification validations and comparisons.

Complete result files at https://sourceforge.net/p/cfm-id/code/HEAD/tree/supplementary_material/2015_esi_msms_paper/results/metabolite_identification/


Spectrum Prediction:

Spectrum prediction statistics for various datasets.

Complete statistics files at https://sourceforge.net/p/cfm-id/code/HEAD/tree/supplementary_material/2015_esi_msms_paper/results/spectrum_prediction/


The complete set of supplementary data files for ESI spectra can be found at https://sourceforge.net/p/cfm-id/code/HEAD/tree/supplementary_material/2015_esi_msms_paper/

EI Data

Metabolite Lists:

Lists of all tested metabolites, with id numbers and InChI strings.


Metabolite Identification:

Rankings and scores for metabolite identification validations and comparisons.

Complete result files at https://sourceforge.net/p/cfm-id/code/HEAD/tree/supplementary_material/2016_ei_ms_paper/metabolite_identification/results/


Spectrum Prediction:

Predicted spectra and corresponding statistics for various datasets.

Complete predicted spectra files at https://sourceforge.net/p/cfm-id/code/HEAD/tree/supplementary_material/2016_ei_ms_paper/spectrum_prediction/predicted_spectra

Complete statistics files at https://sourceforge.net/p/cfm-id/code/HEAD/tree/supplementary_material/2016_ei_ms_paper/spectrum_prediction/results/


The complete set of supplementary data files for EI spectra can be found at https://sourceforge.net/p/cfm-id/code/HEAD/tree/supplementary_material/2016_ei_ms_paper/

Other Data

Trained Models:

Trained models for ESI and EI spectra can be found at https://sourceforge.net/p/cfm-id/code/HEAD/tree/supplementary_material/trained_models


Predicted Spectra:

Sets of predicted spectra for ESI and EI can be found at https://sourceforge.net/p/cfm-id/code/HEAD/tree/supplementary_material/predicted_spectra