nmrpoise 0.5

Parameter Optimisation by Iterative Spectral Evaluation, a TopSpin-compatible NMR package

Parameter Optimisation by Iterative Spectral Evaluation

Jonathan Yong and Mohammadali Foroozandeh, University of Oxford

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POISE is a Python package for the numerical optimisation of NMR parameters. It works by iteratively acquiring NMR spectra with different parameters and using a cost function to determine the optimal point.

The frontend runs in Bruker's TopSpin software, and is connected to a Python 3 backend. You will need a system installation of Python 3.6 or later. With that, POISE can be installed using pip:

pip install nmrpoise

The documentation (far more thorough than this humble README) is hosted at https://foroozandehgroup.github.io/nmrpoise. It contains complete instructions on how to set POISE up and use it.