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matchms convert: Add different MSP styles as options and improve the tools #242

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3 tasks
Tracked by #218
hechth opened this issue Mar 22, 2022 · 0 comments · Fixed by #358
Closed
3 tasks
Tracked by #218

matchms convert: Add different MSP styles as options and improve the tools #242

hechth opened this issue Mar 22, 2022 · 0 comments · Fixed by #358
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@hechth
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hechth commented Mar 22, 2022

The different flavors of MSP files (RIKEN, NIST, matchms, Spectra, etc.) should be interconvertible using matchms. There is current ongoing development for this issue - we should improve there and then implement a simple Galaxy tool which handles this.

Our internal representation of MSP files should likely be the matchms one.

  • Add boolean input for whether to apply metadata harmonization or not
  • Add boolean input on whether to export peak comments or not
  • If msp is chosen as output format, expand a new condition choosing the msp flavor with options matchms, NIST, RIKEN and MassBank
@hechth hechth mentioned this issue Mar 22, 2022
6 tasks
@hechth hechth changed the title Add tool to convert between different MSP styles matchms convert: Add different MSP styles as options and improve the tools May 22, 2023
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