diff --git a/tools/sirius_csifingerid/sirius_csifingerid.py b/tools/sirius_csifingerid/sirius_csifingerid.py index b7ea07f..213593d 100644 --- a/tools/sirius_csifingerid/sirius_csifingerid.py +++ b/tools/sirius_csifingerid/sirius_csifingerid.py @@ -232,16 +232,17 @@ def run_sirius(meta_info, peaklist, args, wd, spectrac): "formula -c {} --ppm-max {} --profile {} " \ "fingerprint " \ "structure --database {} " \ - "canopus".format(paramd["cli"]["--cores"], - paramd["cli"]["--ms2"], - adduct, - paramd["cli"]["--precursor"], - paramd["cli"]["--output"], - paramd["cli"]["--candidates"], - paramd["cli"]["--ppm-max"], - paramd["cli"]["--profile"], - paramd["cli"]["--database"] - ) + "canopus " \ + "write-summaries".format(paramd["cli"]["--cores"], + paramd["cli"]["--ms2"], + adduct, + paramd["cli"]["--precursor"], + paramd["cli"]["--output"], + paramd["cli"]["--candidates"], + paramd["cli"]["--ppm-max"], + paramd["cli"]["--profile"], + paramd["cli"]["--database"] + ) print(cmd) paramds[paramd["SampleName"]] = paramd