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MetaboliteSpectralMatcher

MetaboliteSpectralMatcher assembles metabolite features from singleton mass traces.

pot. predecessor tools $ \longrightarrow $ MetaboliteSpectralMatcher $ \longrightarrow $ pot. successor tools
PeakPickerHiRes TextExporter
PeakPickerWavelet

Mass traces alone would allow for further analyzes such as metabolite ID or statistical evaluation. However, in general, monoisotopic mass traces are accompanied with satellite C13 peaks and thus may render the analysis more difficult. MetaboliteSpectralMatcher fulfills a further data reduction step by assembling compatible mass traces to metabolite features (that is, mass traces all stemming from one metabolite). To this end, multiple metabolite hypotheses are formulated and scored according to how well differences in RT and m/z or intensity ratios match to those of theoretical isotope patterns.

The command line parameters of this tool are:

 

OpenMS / TOPP release 2.1.0 Documentation generated on Sat Apr 8 2017 21:05:40 using doxygen 1.8.13