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Published June 30, 2021 | Version v1.2.0
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foroozandehgroup/nmrpoise: v1.2.0

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Description

v1.2.0 contains several additions and bugfixes:

  • New example routines (see the poise_backend/example_routines directory) which correspond to new examples of optimisations described in the manuscript and SI: these include Ernst angle, inversion-recovery (T1), solvent suppression, and DOSY optimisations.
  • Fixed zerorealint cost function to act in a more logical way (previously it aimed for zero integral, i.e. positive peaks and negative peaks would cancel out) (6d3e916)
  • New cost function zerorealint_squared, which is a sum-of-squares of residual intensities (6d3e916)
  • TopSpin 4 float-type raw data is now correctly handled (59a7c30)
  • Potential integer overflow bugs (which actually happened IRL) have been squashed (dbe1e99)
  • The number of function evaluations is incremented even if the cost function is infinite (an infinite cost function is useful when certain aspects of the spectrum render it completely unsatisfactory, e.g. if there are ADC overflows when optimising RG) (89a6937)

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foroozandehgroup/nmrpoise-v1.2.0.zip

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