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Title: RAW to UIMF Converter

The RAW to Unified Ion Mobility File (UIMF) converter is a software application that takes LC MS scans from a Thermo RAW file and translates them into ion mobility scans compatible with the UIMF file format. The converter calculates the number of points to generate for the UIMF format by estimating the coefficients of a power function, which models the way in which FTMS data is collected. Once the coefficients are estimated (using a standard Gauss-Newton solver), an m/z mesh is created using standard m/z ppm calculations. This mesh is then used as a basis for translating the m/z intensity pairs from the Thermo RAW file to the UIMF format. Due to non-uniform spacing of m/z values in RAW spectra, a simple linear interpolation is applied to the UIMF format after assigning all m/z values in the mesh in order to fill in gaps. Finally, the converter can perform singly or doubly demultiplexing of encoded ion mobility chromtograms, depending on user selected options during the conversion process. This operation is performed after the UIMF file has been generated.
Publication Date:
OSTI Identifier:
Report Number(s):
RAW to UIMF Converter; 004767IBMPC00
Battelle IPID 30898-E
DOE Contract Number:
Software Revision:
Software Package Number:
Software CPU:
Source Code Available:
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Sponsoring Org:
Contributing Orgs:
Battelle Memorial Institute, Pacific Northwest Division (PNNL)
Country of Publication:
United States

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