Enzlein 2024 M²ara - Example data

This is example data for the M²ara application.

Unger2020_OATP2B1_inhibition_mzML.zip

The file contains mzML data (converted from Bruker Flex using MSConvert) originally published in Unger, et. al., 2020.
To replicate the results shown use the following parameters:

• Under Settings set File Format to mzML
• set Concentration unit to nM
• set Normalization/re-calibration m/z to 354.1418 (D4-E3S, [M-H]-)
• set recalibration tolerance to 0.1 Da
• set normalization to m/z
• activate smoothing and baseline removal
• set Aggregation method to mean
• set SNR to 3
• set alignment to 0 mDa (no alignment)
• set binning tolerance to 100 ppm
• select the folder mzML (containting the mzML files named with concentrations), 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.

Weigt2018_BCR-ABL_inhibition_Dasatinib_BrukerFlex.zip

The file contains data in the Bruker Flex format originally published in Weigt, et. al., 2018.

To replicate the results shown use the following parameters:

• Under Settings set File Format to Bruker Flex
• set Concentration unit to µM
• set Normalization/re-calibration m/z to 760.5851 (PC(34:1) [M+H]+)
• set recalibration tolerance to 0.1 Da
• set normalization to TIC
• activate smoothing and baseline removal
• set Aggregation method to mean
• set SNR to 3
• set alignment to 0 mDa (no alignment)
• set binning tolerance to 100 ppm
• select the folder curve inside the .zip file, it should contain more folders with concentrations as names, make sure no other files/folders are present.

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.