MS2FinProp_Data_Files

The R Shiny applications for single-spectrum and batch processing of MS/MS spectra are available at the following links: https://maniuams.shinyapps.io/r_shiny_ms2finprop/ https://maniuams.shinyapps.io/r_shiny_ms2finprop_batch/ https://acnc-shinyapps.shinyapps.io/MS2FinProp/ https://acnc-shinyapps.shinyapps.io/MS2FinProp_Batch/ MS2FinProp Datasets MS2FinProp_Dashboard_User_Manual.pdf The user's manual for the MS2FinProp Shinny Dashboard HMDB_Molecular_Descriptors_Database.csv: The rCDK calculated Molecular Descriptors for HMDB Database HMDB_MACCS_Fingerprint_Database.csv: 166 MACCS Fingerprints calculated for HMDB Database HMDB_Smiles_Representation.csv: SMILES representation of HMDB Molecules Predicted_HMDB_Retention_Time.csv The predicted retention time for HMDB molecules under same conditions High_Resolution_Mass_Spectra_Plasma_Samples.db HR MS2 spectra of Plasma samples in .db (SQLite) format HR_Mass_Spectra_Plasma_Samples_Full.csv High Resolution MS2 data for plasma samples in csv format High_Resolution_MZ_Peaks_MetaData_Full.csv Recorded m/z channels for MS2 spectra for plasma samples MetaData_HR_Mass_Spectra_Plasma_Samples.csv The spectral meta data for all molecules reported in plasma samples Urine_Level-1_Pos_Mode.db HR MS2 spectra of Level 1 Test set molecules in Urine samples in .db (SQLite) format Plasma_All_Unknowns_csv_folder.zip ZIP folder including all 1902 unknown spectra for plasma samples MetaData_AllUnknown_Spectra_Plasma.csv The metadata for all 1902 unknown spectra for plasma samples MS2FinProp_Batch_ZIP_CSV_Final_Results_All_Unknowns.csv The output of the MS2FinProp dashboard for processing the zip folde of all unknown spectra with default parameters (Tan>0.7, logP±5, TPSA±20, RT±1.5) Mass_Spectra_TestSet_Level_1.zip ZIP file including MS Spectra for running test set molecules on MS2FinProp Dashboad Urine_Level-1_Test_Set.mgf Input mgf file for Urine Level 1 test set molecules for SIRIUS SIRIUS_Structure_Identifications_Level1_Urine_TestSet_HMDB.csv SIRIUS results for Urine Level 1 Test Set Molecules Plasma_Level-1_Test_Set.mgf Input mgf file for Plasma Level 1 test set molecules for SIRIUS SIRIUS_Structure_Identifications_Level1_Plasma_TestSet_HMDB.csv SIRIUS results for Plasma Level 1 Test Set Molecules