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Output IM instead of CCS in predict_library #236

Merged
merged 2 commits into from
Nov 20, 2024
Merged

Output IM instead of CCS in predict_library #236

merged 2 commits into from
Nov 20, 2024

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rodvrees
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@rodvrees rodvrees commented Nov 19, 2024

Currently, CCS is outputted in the spectral library if ion mobility prediction is enabled, while it makes more sense to output IM directly. IM2Deep v0.3.1 allows direct conversion of predicted CCS values into IM. Passing the ion_mobility=True argument to the IonMobility predict_fn will do the job.


Changed

  • Return ion mobility instead of collisional cross section from IM2Deep

@rodvrees rodvrees requested a review from RalfG November 19, 2024 14:52
@rodvrees rodvrees marked this pull request as draft November 19, 2024 15:05
@rodvrees rodvrees removed the request for review from RalfG November 19, 2024 15:05
@rodvrees rodvrees marked this pull request as ready for review November 19, 2024 15:22
@rodvrees rodvrees requested a review from RalfG November 19, 2024 15:22
@RalfG RalfG added this to the 4.1.0 milestone Nov 20, 2024
@RalfG RalfG merged commit d0ea17b into releases Nov 20, 2024
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@RalfG RalfG deleted the output-IM branch November 20, 2024 09:20
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2 participants