Metadata-Version: 2.1
Name: nmrpoise
Version: 1.2.1
Summary: Parameter Optimisation by Iterative Spectral Evaluation, a TopSpin-compatible NMR package
Home-page: https://github.com/foroozandehgroup/nmrpoise
Author: Jonathan Yong
Author-email: jonathan.yong@chem.ox.ac.uk
License: UNKNOWN
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENSE.txt

# Parameter Optimisation by Iterative Spectral Evaluation

<p align="center">
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<a href="https://badge.fury.io/py/nmrpoise"><img src="https://badge.fury.io/py/nmrpoise.svg" alt="PyPI version"></a>
<a href="https://www.gnu.org/licenses/gpl-3.0.en.html"><img src="https://img.shields.io/github/license/foroozandehgroup/nmrpoise" alt="License"></a>
<a href="https://doi.org/10.5281/zenodo.4660708"><img src="https://zenodo.org/badge/DOI/10.5281/zenodo.4660708.svg" alt="Zenodo DOI"></a>
</p>

<p align="center">
<img width="250" src="https://raw.githubusercontent.com/foroozandehgroup/nmrpoise/master/logo2.png">
</p>

<p align="center">
<b>Jonathan Yong and Mohammadali Foroozandeh, University of Oxford</b>
</p>

<p align="center">
<i>Anal. Chem.</i> <b>2021,</b> <i>93</i> (31), 10735–10739. <a href="https://doi.org/10.1021/acs.analchem.1c01767">DOI: 10.1021/acs.analchem.1c01767</a>
</p>

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### 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](https://foroozandehgroup.github.io/nmrpoise/automation/)).

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

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### 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](https://foroozandehgroup.github.io/nmrpoise/install/), or contact us):

    pip install nmrpoise

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### Documentation

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

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### Contact us

Any feedback, questions, or bugs? Please [create a GitHub issue](https://github.com/foroozandehgroup/nmrpoise/issues) or email us: we can be reached at `firstname.lastname@chem.ox.ac.uk`.


