Parameter Optimisation by Iterative Spectral Evaluation
Jonathan Yong and Mohammadali Foroozandeh, University of Oxford
Anal. Chem. 2021, 93 (31), 10735–10739. DOI: 10.1021/acs.analchem.1c01767
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
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.
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, 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).
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.
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.
1 maintainer
Metadata
1 maintainer
Release files for nmrpoise 1.2.3
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| nmrpoise-1.2.3.tar.gz | 22.7 MB | Without provenance | Details for nmrpoise-1.2.3.tar.gz |
Release files / nmrpoise-1.2.3.tar.gz
| Download URL | nmrpoise-1.2.3.tar.gz |
|---|---|
| Size | 22.7 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
9bf0938fd6202c01ccfe5bc129057ae62c0631cc32231bea374938fc47c523e0
|
|
BLAKE2b-256 checksum How to use checksums |
472d49a9c9df17ef1ea62aa5874e9bbc4cc7f3fc9674079502ca66a3e442d165
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/3.5.0 importlib_metadata/4.8.1 pkginfo/1.7.1 requests/2.26.0 requests-toolbelt/0.9.1 tqdm/4.62.3 CPython/3.10.0
|
Security for nmrpoise 1.2.3
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
No provenance found
None of the files in this release were uploaded with provenance metadata.
A note on package security
PyPI is a repository for distributing packages, not a service for auditing them. While third-party security researchers and our staff do their best to detect and remove malicious packages, PyPI cannot guarantee the quality, security or suitability of any given package.
To learn more about protecting yourself from malicious actors, visit our package security documentation.
