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IDMassAccuracy

Generic Workflow Nodes for KNIME: OpenMS version 2.6.0.202009301213 by Freie Universitaet Berlin, Universitaet Tuebingen, and the OpenMS Team

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

Web Documentation for IDMassAccuracy

Options

version
Version of the tool that generated this parameters file.
precursor_error_ppm
If this flag is used, the precursor mass tolerances are estimated in ppm instead of Da.
fragment_error_ppm
If this flag is used, the fragment mass tolerances are estimated in ppm instead of Da.
fragment_mass_tolerance
Maximal fragment mass tolerance which is allowed for MS/MS spectra, used for the calculation of matching ions.
number_of_bins
Number of bins that should be used to calculate the histograms for the fitting.
log
Name of log file (created only when specified)
debug
Sets the debug level
threads
Sets the number of threads allowed to be used by the TOPP tool
no_progress
Disables progress logging to command line
force
Overrides tool-specific checks
test
Enables the test mode (needed for internal use only)

Input Ports

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Input mzML file list, containing the spectra. [mzML]
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Input idXML file list, containing the identifications. [idXML]

Output Ports

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Output file which contains the deviations from the precursors [tsv]
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Output file which contains the fragment ion m/z deviations [tsv]
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Gaussian fit to the histogram of mass deviations from the precursors. [tsv]
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Gaussian fit to the histogram of mass deviations from the fragments. [tsv]

Views

IDMassAccuracy Std Output
The text sent to standard out during the execution of IDMassAccuracy.
IDMassAccuracy Error Output
The text sent to standard error during the execution of IDMassAccuracy. (If it appears in gray, it's the output of a previously failing run which is preserved for your trouble shooting.)

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install OpenMS from the following update site:

KNIME 4.3

A zipped version of the software site can be downloaded here.

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Developers

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