Data
Source code:
Docker:CFM-ID 3.0 Supplementary Material
Supplementary material for CFM-ID 3.0 can be obtained here.
CFM-ID 2.0 Supplementary Data
ESI Data
Metabolite Lists:
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
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.
- Replicate Set: replib.txt
- Kerber Set: kerber.txt
- Small Molecule Set: smallmols.txt
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