FragHub

FragHub v1.3.1 Repository v10 INPUT DB: MoNAMSnLib GNPS MassBankMetaboanalyst OUTPUT_FILES available in .csv, .json or .msp Integration results: ======================= FILES ======================= INPUT_FILES: MSP: D:/Axel/DATAS/FragHub_DB/ALL/MassBankNIST.msp D:/Axel/DATAS/FragHub_DB/ALL/MassBankRIKEN.msp D:/Axel/DATAS/FragHub_DB/ALL/MSMS-Public_all-neg-VS19.msp D:/Axel/DATAS/FragHub_DB/ALL/MSMS-Public_all-pos-VS19.msp JSON: D:/Axel/DATAS/FragHub_DB/ALL/ALL_GNPS (1).json D:/Axel/DATAS/FragHub_DB/ALL/MoNA-export-All_Spectra.json CSV: D:/Axel/DATAS/FragHub_DB/ALL/Metaboanalyst_NEG.csv D:/Axel/DATAS/FragHub_DB/ALL/Metaboanalyst_NEG_predicted.csv D:/Axel/DATAS/FragHub_DB/ALL/Metaboanalyst_POS.csv D:/Axel/DATAS/FragHub_DB/ALL/Metaboanalyst_POS_predicted.csv MGF: D:/Axel/DATAS/FragHub_DB/ALL/20241003_enamdisc_neg_ms2.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_enamdisc_neg_msn.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_enamdisc_pos_ms2.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_enamdisc_pos_msn.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_enammol_neg_ms2.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_enammol_neg_msn.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_enammol_pos_ms2.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_enammol_pos_msn.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_mcebio_neg_ms2.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_mcebio_neg_msn.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_mcebio_pos_ms2.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_mcebio_pos_msn.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_mcedrug_neg_ms2.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_mcedrug_neg_msn.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_mcedrug_pos_ms2.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_mcedrug_pos_msn.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_mcescaf_neg_ms2.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_mcescaf_neg_msn.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_mcescaf_pos_ms2.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_mcescaf_pos_msn.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_nihnp_neg_ms2.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_nihnp_neg_msn.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_nihnp_pos_ms2.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_nihnp_pos_msn.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_otavapep_neg_ms2.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_otavapep_neg_msn.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_otavapep_pos_ms2.mgf D:/Axel/DATAS/FragHub_DB/ALL/20241003_otavapep_pos_msn.mgf D:/Axel/DATAS/FragHub_DB/ALL/isdb_neg_predicted.mgf D:/Axel/DATAS/FragHub_DB/ALL/isdb_pos_predicted.mgf OUTPUT_DIRECTORY: D:/Axel/PYTHON/FragHub/OUTPUT/ALL_2 OUTPUT_FORMAT: CSV: YES MSP: YES jSON: YES ===================== 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: 134720 No precursor mz: 259206 No or bad adduct: 53182 Low entropy score: 0 Minimum peaks not required: 319994 All peaks above precursor mz: 3502 No peaks in mz range: 3032 Minimum high peaks not required: 298422 Duplicatas removed: 8104969 ================== SPECTRUM NUMBER ================== POS LC Exp: 2389040 NEG LC Exp: 757172 POS LC InSilico: 1835898 NEG LC InSilico: 1977663 POS GC Exp: 3054 NEG GC Exp: 24 POS GC InSilico: 0 NEG GC InSilico: 0 Total: 6962851 ================= UNIQUE INCHIKEYS ================== POS LC Exp: 140638 NEG LC Exp: 85031 POS LC InSilico: 813098 NEG LC InSilico: 860977 POS GC Exp: 1651 NEG GC Exp: 21 POS GC InSilico: 0 NEG GC InSilico: 0 TOTAL Unique InChIKeys: 1078398