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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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MsDial Exported IDs are lost on summary creation #206

Open khabatv opened 4 hours ago

khabatv commented 4 hours ago

Bug description

in the outpout of the Sirius (all forms of export in cluding .tsv and xlsx) the mappingFeatureId is being replaced by alignedFeatureId

Expected behavior

when importing MSdial MSP or .mat file in the Sirius. normally it is possible to export the result and see the mappingFeatureId in the exported result.

Steps To Reproduce

List the steps needed to reproduce the bug. Be as detailed as possible (e.g. include all parameters) to help the development team replicate the issue.

  1. Go to import and import .mat or .msp files (which are produced by msdial)
  2. Click on Compute all and export the result by cliking on the Summaries.
  3. open the exprted file and try to find MDDial IDs, which soposed to be in the mappingFeatureId column. but there you can see that the alignedFeatureId value have been reproduced there.

Screenshots and Log Files

mappingFeatureId

System Info (please complete the following information):

Workarounds

using older versions of the Sirius

MartinHoffmannJena commented 4 hours ago

Hi,

Could you please provide an example file?

Thank you

mfleisch commented 2 minutes ago

Please check first whether this answer already solves the issue: https://github.com/sirius-ms/sirius/issues/159#issuecomment-2344926247

Further we worked on passing mappingIds from peaklist files in SIRIUS 6.0.6/ So not unlikely that its already working as expected in 6.0.6.