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OpenMS
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FeatureFinderMetabo assembles metabolite features from singleton mass traces.
pot. predecessor tools | → FeatureFinderMetabo → | pot. successor tools |
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PeakPickerHiRes | TextExporter | |
PeakPickerWavelet |
Mass traces alone would allow for further analysis such as metabolite ID or statistical evaluation. However, in general, monoisotopic mass traces are accompanied by satellite C13 peaks and thus may render the analysis more difficult. FeatureFinderMetabo fulfills a further data reduction step by assembling compatible mass traces to metabolite features (that is, all mass traces originating from one metabolite). To this end, multiple metabolite hypotheses are formulated and scored according to how well differences in RT (optional), m/z or intensity ratios match to those of theoretical isotope patterns.
If the raw data scans contain the scan polarity information, it is stored as meta value "scan_polarity" in the output file.
Mass trace clustering can be done using either 13C distances or a linear model (Kenar et al) – see parameter 'ffm:mz_scoring_13C'. Generally, for lipidomics, use 13C, since lipids contain a lot of 13C. For general metabolites, the linear model is usually more appropriate. To decide what is better, the total number of features can be used as indirect measure
The command line parameters of this tool are:
INI file documentation of this tool: