Enzlein 2024 M²ara - Example data

This is example data for the M²ara application published in Enzlein, et. al., 2024.File Unger2020_OATP2B1_inhibition_mzML.rar contains mzML data (converted from Bruker Flex using MSConvert) originally published in Unger, et. al., 2020.<br>To replicate the results shown use the following parameters:<br>Under Settings set File Format to mzMLset Concentration unit to nMset Normalization/re-calibration m/z to 354.1418 (D4-E3S, [M-H]-)set recalibration tolerance to 0.1 Daset normalization to m/zactivate smoothing and baseline removalset Aggregation method to meanset SNR to 3set alignment to 0 mDa (no alignment)set binning tolerance to 100 ppmselect the parent folder of the mzML files, please make sure that no other files are in this folder.The target m/z is 349.11 (E3S, [M-H]-) the pIC50 value should be 6.1.The file Weigt2018_BCR-ABL_inhibition_Dasatinib_BrukerFlex.rar contains data in the Bruker Flex format originally published in Weigt, et. al., 2018.To replicate the results shown use the following parameters:<br>Under Settings set File Format to Bruker Flexset Concentration unit to µMset Normalization/re-calibration m/z to 760.5851 (PC(34:1) [M+H]+)set recalibration tolerance to 0.1 Daset normalization to TICactivate smoothing and baseline removalset Aggregation method to meanset SNR to 3set alignment to 0 mDa (no alignment)set binning tolerance to 100 ppmselect the parent folder of the folders inside the .rar file, make sure no other files/folders are present.The target m/z is m/z 826.5722 (PC(36:1) [M+K]+) and m/z 616.1767 (Heme B [M+H]+) the pIC50 values should be 9.5 and 9.7.