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 added using the AccurateMassSearch feautreXML output.
If the FFM featureXML is provided the "use_known_unknowns" flag is used automatically.
Internal procedure AssayGeneratorMetabo:
Input mzML and featureXML
Reannotate precursor mz and intensity
Filter feature by number of masstraces
Assign precursors to specific feature (FeatureMapping)
Extract feature meta information (if possible)
Find MS2 spectrum with highest intensity precursor for one feature
Dependent on the method fragment annotation via SIRIUS is used for transition extraction.
If not fragment annotation is performed either the MS2 with the highest intensity precursor or a consensus spectrum can be used for the transition extractuib.
Calculate thresholds (maximum and minimum intensity for transition peak)
Extract and write transitions (tsv, traml) The command line parameters of this tool are:INI file documentation of this tool:
Generated on Sun Jan 26 2025 11:03:43 for OpenMS by 1.9.8