OpenMS
IDMassAccuracy

Calculates a distribution of the mass error from given mass spectra and IDs.

Note
Currently mzIdentML (mzid) is not directly supported as an input/output format of this tool. Convert mzid files to/from idXML using IDFileConverter if necessary.

The command line parameters of this tool are:

IDMassAccuracy -- Calculates a distribution of the mass error from given mass spectra and IDs.
Full documentation: http://www.openms.de/doxygen/nightly/html/TOPP_IDMassAccuracy.html
Version: 3.2.0-pre-nightly-2024-07-21 Jul 22 2024, 02:13:52, Revision: b650df0
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:
  IDMassAccuracy <options>

Options (mandatory options marked with '*'):
  -in <file list>*                      Input mzML file list, containing the spectra. (valid formats: 'mzML')

  -id_in <file list>*                   Input idXML file list, containing the identifications. (valid formats
                                        : 'idXML')
  -out_precursor <file>                 Output file which contains the deviations from the precursors (valid 
                                        formats: 'tsv')
  -precursor_error_ppm                  If this flag is used, the precursor mass tolerances are estimated in 
                                        ppm instead of Da.
  -out_fragment <file>                  Output file which contains the fragment ion m/z deviations (valid 
                                        formats: 'tsv')
  -fragment_error_ppm                   If this flag is used, the fragment mass tolerances are estimated in 
                                        ppm instead of Da.
  -fragment_mass_tolerance <tolerance>  Maximal fragment mass tolerance which is allowed for MS/MS spectra, 
                                        used for the calculation of matching ions. (default: '0.5')
                                        
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 (defau
                                        lt: '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
+IDMassAccuracyCalculates a distribution of the mass error from given mass spectra and IDs.
version3.2.0-pre-nightly-2024-07-21 Version of the tool that generated this parameters file.
++1Instance '1' section for 'IDMassAccuracy'
in[] Input mzML file list, containing the spectra.input file*.mzML
id_in[] Input idXML file list, containing the identifications.input file*.idXML
out_precursor Output file which contains the deviations from the precursorsoutput file*.tsv
precursor_error_ppmfalse If this flag is used, the precursor mass tolerances are estimated in ppm instead of Da.true, false
out_fragment Output file which contains the fragment ion m/z deviationsoutput file*.tsv
fragment_error_ppmfalse If this flag is used, the fragment mass tolerances are estimated in ppm instead of Da.true, false
fragment_mass_tolerance0.5 Maximal fragment mass tolerance which is allowed for MS/MS spectra, used for the calculation of matching ions.
number_of_bins100 Number of bins that should be used to calculate the histograms for the fitting.10:∞
out_precursor_fit Gaussian fit to the histogram of mass deviations from the precursors.output file*.tsv
out_fragment_fit Gaussian fit to the histogram of mass deviations from the fragments.output file*.tsv
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

Given a number of peak maps and for each of the maps an idXML file which contains peptide identifications the theoretical masses of the identifications and the peaks of the spectra are compared. This can be done for precursor information stored in the spectra as well as for fragment information.

The result is a distribution of errors of experimental vs. theoretical masses. Having such distributions given the search parameters of the sequence database search can be adjusted to speed-up the identification process and to get a higher performance.