MS-DIAL ver. 4.70 #Project MS1 Data type Profile MS2 Data type Profile Ion mode Positive Target Metablomics Mode ddMSMS #Data collection parameters Retention time begin 0 Retention time end 26.5 Mass range begin 80 Mass range end 1500 MS2 mass range begin 50 MS2 mass range end 1500 #Centroid parameters MS1 tolerance 0.025 MS2 tolerance 0.075 #Isotope recognition Maximum charged number 2 #Data processing Number of threads 12 #Peak detection parameters Smoothing method SavitzkyGolayFilter Smoothing level 2 Minimum peak width 7 Minimum peak height 1000 #Peak spotting parameters Mass slice width 0.1 Exclusion mass list (mass & tolerance) #Deconvolution parameters Sigma window value 0.5 MS2Dec amplitude cut off 0 Exclude after precursor True Keep isotope until 0.5 Keep original precursor isotopes False #MSP file and MS/MS identification setting MSP file Retention time tolerance 100 Accurate mass tolerance (MS1) 0.025 Accurate mass tolerance (MS2) 0.25 Identification score cut off 70 Using retention time for scoring False Using retention time for filtering False #Text file and post identification (retention time and accurate mass based) setting Text file E:\Auswertungen MSDIAL\00_Files (Vorlagen)\PostIdentificationFiles\Pos\mzRT_DatabaseMRI_full_pos.txt Retention time tolerance 0.1 Accurate mass tolerance 0.015 Identification score cut off 60 #Advanced setting for identification Relative abundance cut off 1 Top candidate report False #Adduct ion setting [M+H]+ [M+NH4]+ [M+Na]+ [M+K]+ [M+H-H2O]+ [M+H-2H2O]+ [M+2Na-H]+ [M-C6H10O4+H]+ [M-C6H10O5+H]+ [M-C6H8O6+H]+ [2M+H]+ [2M+NH4]+ [2M+Na]+ [2M+K]+ [M+2H]2+ [M+Ca]2+ #Alignment parameters setting Reference file E:\Auswertungen MSDIAL\20210809_Messung_pos\wiff\S218_QC15_QC_pos.abf Retention time tolerance 0.15 MS1 tolerance 0.025 Retention time factor 0.5 MS1 factor 0.5 Peak count filter 1.5 N% detected in at least one group 75 Remove feature based on peak height fold-change True Sample max / blank average 5 Sample average / blank average 5 Keep identified and annotated metabolites False Keep removable features and assign the tag for checking True Gap filling by compulsion False #Tracking of isotope labels Tracking of isotopic labels FALSE #Ion mobility Ion mobility data FALSE