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Merged
merged 1 commit into from
Apr 9, 2021
Merged

Update_water_fit #252

merged 1 commit into from
Apr 9, 2021

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HJZollner
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  • Removed H2O from the default metabolite list, so that it is not included in the metabolite fit anymore. It can still be included if the user specifies H2O in his metabolite list manually.
  • The water basis function is loaded from the specific basis set if it is needed for the fit of the water scan. This happens regardless of the metabolite list the user specifies.

@HJZollner
Update_water_fit
caf69f4 
- Removed H2O from the default metabolite list, so that it is not included in the metabolite fit anymore. It can still be included if the user specifies H2O in his metabolite list manually.
- The water basis function is loaded from the specific basis set if it is needed for the fit of the water scan. This happens regardless of the metabolite list the user specifies.
@HJZollner HJZollner merged commit 46d6a29 into schorschinho:develop Apr 9, 2021
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