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.本数据集为发表于Enzlein等人2024年研究的M²ara应用示例数据。文件Unger2020_OATP2B1_inhibition_mzML.rar包含经MSConvert从Bruker Flex格式转换而来的mzML数据，其原始数据发表于Unger等人2020年的研究。 若要复现文中展示的结果，请采用如下参数设置： 在设置选项中，将文件格式设为mzML；将浓度单位设为nM；将归一化/重新校准的m/z值设为354.1418（D4-E3S，[M-H]-）；将重新校准容差设为0.1 Da；将归一化方式设为m/z；启用平滑与基线去除功能；将聚合方法设为均值；将信噪比（SNR）设为3；将对齐参数设为0 mDa（不进行对齐）；将分箱容差设为100 ppm；请选择mzML文件所在的父文件夹，并确保该文件夹内无其他额外文件。 目标m/z值为349.11（E3S，[M-H]-），对应的pIC50值应为6.1。 文件Weigt2018_BCR-ABL_inhibition_Dasatinib_BrukerFlex.rar包含原始发表于Weigt等人2018年研究的Bruker Flex格式数据。若要复现文中展示的结果，请采用如下参数设置： 在设置选项中，将文件格式设为Bruker Flex；将浓度单位设为µM；将归一化/重新校准的m/z值设为760.5851（PC(34:1) [M+H]+）；将重新校准容差设为0.1 Da；将归一化方式设为总离子流色谱（TIC）；启用平滑与基线去除功能；将聚合方法设为均值；将信噪比（SNR）设为3；将对齐参数设为0 mDa（不进行对齐）；将分箱容差设为100 ppm；请选择该rar压缩包内各子文件夹的父文件夹，并确保该文件夹内无其他额外文件或子文件夹。 目标m/z值为m/z 826.5722（PC(36:1) [M+K]+）与m/z 616.1767（Heme B [M+H]+），对应的pIC50值应为9.5与9.7。