OpenMS  2.4.0
AssayGeneratorMetabo

Generates an assay library using DDA data (Metabolomics)

potential predecessor tools $ \longrightarrow $ AssayGeneratorMetabo $ \longrightarrow $ potential successor tools
FeatureFinderMetabo OpenSWATH pipeline
Utils_AccurateMassSearch

Build an assay library from DDA data (MS and MS/MS) (mzML). Please provide a list of features found in the data (featureXML).

Features can be detected using the FeatureFinderMetabo (FFM) and identifcation information can be applied using the AccurateMassSearch feautreXML output.

Note: Please set the "report_confex_hulls" parameter to "true" when using the FFM.

If the FFM featureXML is used the "use_known_unknowns" flag is used automatically.

Internal procedure AssayGeneratorMetabo: 1. Input mzML and featureXML 2. Annotate precursor mz and intensity 3. Filter feature by convexhull size 4. Assign precursors to specific feature 5. Extract feature meta information (if possible) 6. Find MS2 spectrum with highest intensity precursor for one feature 7. Dependent on the method use the MS2 with the highest intensity precursor or a consensus spectrum for the transition calculation 8. Calculate thresholds (maximum and minimum intensity for transition peak) 9. Extract and write transitions

The command line parameters of this tool are:

INI file documentation of this tool: