IonMobilityBinning

Splits an mzML file with IonMobility frames into multiple mzML files by binning(merging) spectra by their IM values

Useful to convert IM data to a format that can be processed by tools that do not support IM data (e.g. FeatureFinderCentroided or SearchEngines). The results of individual bins can be processed separately and then recombined afterwards.

To decide on the number of bins, try running FileInfo on the input file to get an idea of the range of IM values present.

The command line parameters of this tool are:

IonMobilityBinning -- Splits an mzML file with IonMobility frames into multiple mzML files by binning(merging
) spectra by their IM values
Full documentation: http://www.openms.de/doxygen/nightly/html/TOPP_IonMobilityBinning.html
Version: 3.1.0-pre-nightly-2024-04-22 Apr 23 2024, 02:01:29, Revision: 7ccb052
To cite OpenMS:
 + Pfeuffer, J., Bielow, C., Wein, S. et al.. OpenMS 3 enables reproducible analysis of large-scale mass spec
   trometry data. Nat Methods (2024). doi:10.1038/s41592-024-02197-7.

Usage:
  IonMobilityBinning <options>

Options (mandatory options marked with '*'):
  -in <file>*                                   Input file (containing RT, IM, m/z, i.e. IM-frames). (valid 
                                                formats: 'mzML')
  -out <directory>*                             Path to the output directory to write the binned mzML files 
                                                to.
  -bins <number>                                Number of ion mobility bins to split the input file into (def
                                                ault: '5')
  -bin_extension_abs <number>                   Absolute extension of the bin in IM dimension (causes bins 
                                                to overlap by 2x this value) (default: '0.0')

Options for merging spectra within the same IM bin (from the same IM-frame):
  -SpectraMerging:mz_binning_width <number>     Width of the m/z bins (default: '0.01')
  -SpectraMerging:mz_binning_width_unit <unit>  Unit of the m/z bin width (default: 'Da') (valid: 'Da', 'ppm'
                                                )

                                                
Common TOPP options:
  -ini <file>                                   Use the given TOPP INI file
  -threads <n>                                  Sets the number of threads allowed to be used by the TOPP 
                                                tool (default: '1')
  -write_ini <file>                             Writes the default configuration file
  --help                                        Shows options
  --helphelp                                    Shows all options (including advanced)

INI file documentation of this tool:

Legend:

required parameter

advanced parameter

+IonMobilityBinningSplits an mzML file with IonMobility frames into multiple mzML files by binning(merging) spectra by their IM values

version3.1.0-pre-nightly-2024-04-22 Version of the tool that generated this parameters file.

++1Instance '1' section for 'IonMobilityBinning'

in Input file (containing RT, IM, m/z, i.e. IM-frames).input file*.mzML

out Path to the output directory to write the binned mzML files to.output prefix

bins5 Number of ion mobility bins to split the input file into

bin_extension_abs0.0 Absolute extension of the bin in IM dimension (causes bins to overlap by 2x this value)

log Name of log file (created only when specified)

debug0 Sets the debug level

threads1 Sets the number of threads allowed to be used by the TOPP tool

no_progressfalse Disables progress logging to command linetrue, false

forcefalse Overrides tool-specific checkstrue, false

testfalse Enables the test mode (needed for internal use only)true, false

+++SpectraMergingOptions for merging spectra within the same IM bin (from the same IM-frame)

mz_binning_width0.01 Width of the m/z bins

mz_binning_width_unitDa Unit of the m/z bin widthDa, ppm