Generates an assay library from SIRIUS fragmentation trees (Metabolomics)
Build an assay library from a SIRIUS project directory using fragmentation trees.
- Use the SiriusExport TOPP tool with each samples mzML and featureXML files to generate a SIRIUS input ms file.
SiriusExport -in sample.mzML -in_featureinfo sample.featureXML -out_ms sample.ms
- Run SIRIUS externally with "--no-compression" flag and the formula, passatutto (optional, for decoy generation) and write-summaries tools.
- This tool was tested with the SIRIUS project directory generated with SIRIUS versions >= 5.5.1 and <= 5.8.6.
sirius --input sample.ms --project sirius-project --maxmz 300 --no-compression formula passatutto write-summaries
- Provide the path to SIRIUS project as input parameter for this tool.
The command line parameters of this tool are:
INI file documentation of this tool: