/nmrplot

A python tool for plotting NMR spectra

Primary LanguageJupyter NotebookMIT LicenseMIT

nmrplot

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A Python tool for plotting NMR spectra using nmrglue.

Full documentation at this website.

Installation & requirements

  • You can use pip to directly install from this repository:
python -m pip install git+https://github.com/miguelarbesu/nmrplot

or

  • Download (and uncompress), clone, or fork this repository in your computer.
  • Open a command line terminal and go into the repository folder.
  • Run python setup.py install or python -m pip install -e . for an editable installation (see the developers README).

nmrplot requires Python >=3.6.

Basic usage

You can call nmrplot for basic plotting 1D or 2D spectra from the command line:

nmrplot [OPTIONS] PATH

where PATH is the path to a particular Bruker NMR experiment number. Use the --help flag to see the possible options.

Advanced usage

You import nmrplot.core as a module and it to compose complex figures using matplotlib in Python scripts or jupyter notebooks.

The core.Spectrum class is a wrapper for nmrglue functions to create a simplified object that holds data and spectral parameters for easy access.

Copyright

Copyright (c) 2021, Miguel Arbesú

Acknowledgements

This module is a wrapper around nmrglue. If you use nmrplot, you must acknowledge (and cite) nmrglue too.

Project based on the Reproducible Science Cookiecutter.