Enzlein 2024 M²ara - Example data

This is example data for the M²ara application.Unger2020_OATP2B1_inhibition_mzML.zipThe file contains mzML data (converted from Bruker Flex using MSConvert) originally published in Unger, et. al., 2020, Anal Chem.<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 <i>m/z</i> to 354.1418 (D4-E3S, [M-H]-)set re-calibration tolerance to 0.1 Daset normalization to <i>m/z</i>deactivate smoothing and activate baseline removalset Aggregation method to meanset SNR to 3set alignment to 0 mDa (no alignment)set binning tolerance to 100 ppmselect the folder <code>mzML</code> (containting the mzML files named with concentrations), please make sure that no other files are in this folder.Or see the corresponding processing parameters file for processing settings.The target <i>m/z</i> is 349.11 (E3S, [M-H]-) the pIC50 value should be 6.1.Weigt2018_BCR-ABL_inhibition_Dasatinib_BrukerFlex.zipThe file contains data in the Bruker Flex format originally published in Weigt, et. al., 2018, Sci Rep.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 <i>m/z</i> 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 folder curve inside the .zip file, it should contain more folders with concentrations as names, make sure no other files/folders are present.Or see the corresponding processing parameters file for processing settings.The target <i>m/z</i> is 826.5722 (PC(36:1) [M+K]+) and <i>m/z</i> 616.1767 (Heme B [M+H]+) the pIC50 values should be 9.5 and 9.7.Koch2023_DAPT_InhibitorThe file contains data from the publication Koch et al., 2023, EMBO.See the corresponding processing parameters file for processing settings.Schmidt2024_CDCThe file contains data from the publication Schmidt et al., 2024, Sci Rep.See the corresponding processing parameters file for processing settings.Weigt2019_FASNThe file contains data from the publication Weigt et al., 2019, Cell Chem Biol.See the corresponding processing parameters file for processing settings.