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DOE OSTI · 2480718

Exploring Ion Mobility Mass Spectrometry Data File Conversions to Leverage Existing Tools and Enable New Workflows

Stow, Sarah M.·Gibbons, Bryson C.·Rorrer, III, Leonard C.·Royer, Lauren·Glaskin, Rebecca S.·Slysz, Gordon W.·Kurulugama, Ruwan T.·Fjeldsted, John C.·DeBord, Daniel·Bilbao, Aivett
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Abstract

Ion mobility (IM) is often combined with LC-MS experiments to provide an additional dimension of separation for complex sample analysis. While highly complex samples are better characterized by the full dimensionality of LC-IM-MS experiments to uncover new information, downstream data analysis workflows are often not equipped to properly mine the additional IM dimension. For many samples the data acquisition benefits of including IM separations are all that is necessary to uncover sample information and the full dimensionality of the data is not required for data analysis. Post-acquisition reduction and adaptation of the dimensions of LC-IM-MS and IM-MS experiments into an LC-MS format opens the possibility to use a plethora of existing software tools. In this work, we developed data file conversion tools to reduce the complexity of IM data analysis. Three data file transformations are introduced in the PNNL PreProcessor software: 1) mapping the IM axis to the LC axis for IM-MS data, 2) converting the drift time vs. m/z space to CCS/z vs m/z space, and 3) transforming All Ions IM/MS mobility aligned fragmentation data to a standard LC-MS DDA data file format. Finally, these new data file conversions are demonstrated with corresponding lipidomics and proteomics workflows that leverage existing LC-MS data analysis software to highlight the benefits of the data transformations.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYAll Ions IM/MS fragmentationIon mobilitydata-dependent acquisition (DDA)data-independent acquisition (DIA)mobility aligned fragmentation (MAF)preprocessing software

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Stow, Sarah M., Gibbons, Bryson C., Rorrer, III, Leonard C., Royer, Lauren, Glaskin, Rebecca S., Slysz, Gordon W., Kurulugama, Ruwan T., Fjeldsted, John C., DeBord, Daniel, Bilbao, Aivett. 2024-07-26. Exploring Ion Mobility Mass Spectrometry Data File Conversions to Leverage Existing Tools and Enable New Workflows. https://doi.org/10.1021/jasms.4c00220

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