FragHub

FragHub v1.2.4 Repository v8 INPUT_FILES downloaded in .mgf, .msp, .json or .csv) https://systemsomicslab.github.io/compms/msdial/main.html#MS https://github.com/MassBank/MassBank-data/releases/tag/2024.11 https://mona.fiehnlab.ucdavis.edu/downloads https://external.gnps2.org/gnpslibrary https://www.metaboanalyst.ca/docs/Databases.xhtml https://zenodo.org/records/8287341 https://zenodo.org/records/13911806 OUTPUT_FILES available in .csv, .json or .msp Integration results: ===================== PARAMETERS ===================== normalize_intensity: ON remove_peak_above_precursormz: ON check_minimum_peak_requiered: ON n_peaks: 3.0 reduce_peak_list: ON max_peaks: 500.0 remove_spectrum_under_entropy_score: OFF entropy_score_value: 0.5 keep_mz_in_range: ON from_mz: 50.0 to_mz: 2000.0 check_minimum_of_high_peaks_requiered: ON intensity_percent: 5 no_peaks: 2 reset_updates: NO ======================= FILTERED OUT ======================= No peaks list: 0 No smiles, no inchi, no inchikey: 123401 No precursor mz: 9898 No or bad adduct: 4315818 Low entropy score: 0 Minimum peaks not required: 159243 All peaks above precursor mz: 3502 No peaks in mz range: 1006 Minimum high peaks not required: 93163 ================== SPECTRUM NUMBER ================== POS LC Exp: 1056998 NEG LC Exp: 389093 POS LC InSilico: 233623 NEG LC InSilico: 228443 POS GC Exp: 46 NEG GC Exp: 0 POS GC InSilico: 1 NEG GC InSilico: 0 Total: 1908204 ================= UNIQUE INCHIKEYS ================== POS LC Exp: 138374 NEG LC Exp: 80992 POS LC InSilico: 109085 NEG LC InSilico: 105233 POS GC Exp: 43 NEG GC Exp: 0 POS GC InSilico: 1 NEG GC InSilico: 0 TOTAL Unique InChIKeys: 304124