sirius-ms / sirius

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
GNU Affero General Public License v3.0
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Export Issues with Sirius 5.8.3 #137

Closed hfchang12 closed 2 months ago

hfchang12 commented 1 year ago

Good evening,

I am currently facing challenges with exporting files in Sirius 5.8.3 on Mac. Specifically, I am unable to export the following three files: id/formula_candidate.tsv id/structure_candidate.tsv canopus_summary.tsv

Despite executing the provided command: -o {odir} -i {mgf} formula --profile qtof --database all '\ ' --candidates 50 --ppm-max-ms2 10 '\ ' zodiac --thresholdFilter 0.98 fingerprint structure --database all canopus write-summaries'\

The exported files I currently have are: canopus_compound_summary.tsv canopus_formula_summary.tsv canopus_neg.tsv canopus_npc_neg.tsv canopus_npc.tsv canopus.tsv compound_identifications.tsv csi_fingerid_neg.tsv csi_fingerid.tsv formula_identifications.tsv report.mztab

I am seeking guidance on how to rectify this issue and successfully export the three mentioned files. Your assistance in this matter would be highly appreciated.

Thank you in advance for your time.

mfleisch commented 2 months ago

Hey, the command works as expected for me. I get:

Are you just missing the s?

canopus_summary.tsv are not expected to exist. Only canopus_compound_summary.tsv and canopus_formula_summary.tsv are expected. Could be that canopus_formula_summary.tsv was called canopus_summary.tsv in the past.

I am closing this since it might already been stale due to the long response time. Feel free to reopen in case you still have issues with the export. If so please provide some example data.