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.
To replicate the results shown use the following parameters:

Under Settings set File Format to mzMLset Concentration unit to nMset Normalization/re-calibration m/z to 354.1418 (D4-E3S, [M-H]-)set re-calibration tolerance to 0.1 Daset normalization to m/zdeactivate 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 mzML (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 m/z 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:

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 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 m/z is 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.
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.