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

Project description

Parameter Optimisation by Iterative Spectral Evaluation

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Jonathan Yong and Mohammadali Foroozandeh, University of Oxford


Overview

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 software comprises two parts:

  • the user-facing frontend, which runs in Bruker's TopSpin software. It can be executed from the TopSpin command line, or called from an AU or Python script (the documentation contains more instructions on this).

  • the backend, which is hidden from the user; it runs on a system installation of Python 3.6+.


Installation

Python 3.6 or later is required. Please download and install that first before proceeding.

POISE can be installed using pip, which will install both components of POISE (if any errors occur, please see the documentation, or contact us):

pip install nmrpoise

Documentation

The documentation is hosted at https://foroozandehgroup.github.io/nmrpoise; it contains complete instructions on how to set POISE up and use it.


Contact us

Any feedback, questions, or bugs? Please create a GitHub issue or email us: we can be reached at firstname.lastname@chem.ox.ac.uk.

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nmrpoise-1.1.0.tar.gz (101.1 kB view hashes)

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