multinmrfit 2.0.0

Processing of NMR data

MultiNMRFit

What is MultiNMRFit?

MultiNMRFit is a scientific tool designed to extract quantitative information (chemical shifts, signal intensity, coupling constants, etc) from a serie of 1D spectra (acquired individually or as pseudo 2D spectra) by fitting.

It is one of the routine tools that we use for NMR studies of metabolic systems at the NMR and MetaSys teams of the Toulouse Biotechnology Institute.

The code is open-source, and available under a GPLv3 license. Additional information will be available in an upcoming publication.

Detailed documentation can be found online at Read the Docs (https://multinmrfit.readthedocs.io/).

Key features

• fit series of 1D spectra (acquired as individual 1D spectra, as a pseudo 2D spectrum, or provided as tabulated text files),
• can be used with all nuclei (¹H, ¹³C, ¹⁵N, ³¹P, etc),
• estimation of several parameters for each signal of interest (intensity, area, chemical shift, linewidth, coupling constant(s), etc),
• semi-automated analysis for peak picking and definition of multiplicity for each signal,
• account for overlaps between peaks and zero-order baseline correction,
• visual inspection of the fitted curves,
• estimation of uncertainty on estimated parameters (standard deviation),
• shipped as a library with a graphical user interface,
• open-source, free and easy to install everywhere where Python 3 and pip run,
• biologist-friendly.

Quick-start

MultiNMRFit requires Python 3.8 or higher and run on all platforms (Windows, MacOS and Unix). Please check the documentation for complete installation and usage instructions.

Use pip to install PhysioFit from GitHub:

$ python -m pip install git+https://github.com/NMRTeamTBI/MultiNMRFit

Note: Git must be installed on your computer. Have a look to the detailed documentation for help on installing Git in an Anaconda environment.

Then, start the graphical interface with:

$ multinmrfit

MultiNMRFit is also available as a Python library.

Bug and feature requests

If you have an idea on how we could improve MultiNMRFit please submit a new issue to our GitHub issue tracker.

Developers guide

Contributions

Contributions are very welcome! :heart:

Local install with pip

In development mode, do a pip install -e /path/to/MultiNMRFit to install locally the development version.

Build the documentation locally

Build the HTML documentation with:

$ cd doc
$ make html

The PDF documentation can be built locally by replacing html by latexpdf in the command above. You will need a recent latex installation.

How to cite

In preparation, 2024, doi: xxx.xxxx

Authors

Pierre Millard, Cyril Charlier

Contact

:email: [e-mail] :email: [e-mail]