Metadata-Version: 2.1
Name: nmrpoise
Version: 1.2.2
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://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

To install POISE, you will need:

 - **TopSpin**. The minimum tested version is 3.6 but we expect that this should work with versions going back to 3.2. If there are bugs, please do inform us.

   Note that other instrument manufacturers are not currently supported.

 - **Python 3.6 or later.** This refers to a system installation, which is entirely separate from that in TopSpin. Please download and install that (many instructions are available online).

POISE can then be installed using ``pip`` (which uses the system installation of Python): 

    python -m pip install nmrpoise   # or 'python3'

If any errors occur, please see [the documentation](https://foroozandehgroup.github.io/nmrpoise/install/), or contact us.

To upgrade or reinstall POISE use:

    python -m pip install --upgrade nmrpoise --no-cache-dir

Note that the `--no-cache-dir` flag is necessary (its purpose is explained in the [documentation](https://foroozandehgroup.github.io/nmrpoise/install/#troubleshooting)).

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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.

There is also a video guide available at https://www.youtube.com/watch?v=QTCeSCRZs4I.

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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`.


