nmrpoise 1.2.3
Parameter Optimisation by Iterative Spectral Evaluation, a TopSpin-compatible NMR package
Requires Python: >=3.6

# Parameter Optimisation by Iterative Spectral Evaluation

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<b>Jonathan Yong and Mohammadali Foroozandeh, University of Oxford</b>
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<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>
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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; however, this should work on any version of TopSpin that has Python 2.7 internally bundled (older versions of Python 2 are not currently supported). To check which version of Python comes with TopSpin, follow [these instructions](https://foroozandehgroup.github.io/nmrpoise/install/).

   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 if you are reinstalling (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`.