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OpenMS
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MetaboliteSpectralMatcher identifies small molecules from tandem MS spectra using a spectral library.
pot. predecessor tools | → MetaboliteSpectralMatcher → | pot. successor tools |
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PeakPickerHiRes | ||
processing in R |
By default, MS2 spectra with similar precursor mass are merged before comparison with database spectra, for example when a mass at the beginning of the peak and on the peak apex is selected twice as precursor. Merging can also have disadvantages, for example, for isobaric or isomeric compounds that have similar/same masses but can have different retention times and MS2 spectra.
The command line parameters of this tool are:
INI file documentation of this tool: