Skip to main content

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

Project description

Parameter Optimisation by Iterative Spectral Evaluation

GitHub Actions Build Status GitHub Actions Documentation Status PyPI version

Jonathan Yong and Mohammadali Foroozandeh, University of Oxford


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.

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

nmrpoise-0.5.tar.gz (105.5 kB view hashes)

Uploaded source

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page