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Evaluate if DFT spectra for molecules (2) shown in Metabolomics 2022 fit in the discussion. #23

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wverastegui opened this issue Nov 14, 2023 · 2 comments
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Evaluate if DFT spectra for molecules (2) shown in Metabolomics 2022 fit in the discussion. #23

wverastegui opened this issue Nov 14, 2023 · 2 comments

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@wverastegui
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  • Retrieve spectra and simulation details.
  • Check what scores have with the semiempirical method.
  • Calculate matchms scores.
@wverastegui wverastegui changed the title Evaluate if DFT spectra for molecules (2) shown in the Metabolomics 2022 fit in the discussion. Evaluate if DFT spectra for molecules (2) shown in Metabolomics 2022 fit in the discussion. Nov 14, 2023
@hechth
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hechth commented Feb 1, 2024

I think we came to the conclusion that this does not rally make sense to be included in the discussion.

@wverastegui
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Yes. This issue should be closed.

@hechth hechth closed this as completed Feb 6, 2024
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@hechth @wverastegui