MultiNMRFit is a scientific tool designed to extract quantitative information (chemical shifts, signal intensity, coupling constants, etc) by fitting a serie of 1D spectra (acquired individually or as pseudo 2D spectra).
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 can be found in MultiNMRFit publication.
Detailed documentation can be found online at Read the Docs (https://multinmrfit.readthedocs.io/).
- 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),
- several signal models are provided, and users can add their own models
- 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.
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:
$ pip install multinmrfitThen, start the graphical interface with:
$ nmrfitMultiNMRFit is also available as a Python library.
If you have an idea on how we could improve MultiNMRFit please submit a new issue to our GitHub issue tracker.
Contributions are very welcome! ❤️
In development mode, do a pip install -e /path/to/MultiNMRFit to install
locally the development version.
Build the HTML documentation with:
$ cd doc
$ make htmlThe PDF documentation can be built locally by replacing html by latexpdf
in the command above. You will need a recent latex installation.
MultiNMRFit: A software to fit 1D and pseudo-2D NMR spectra. Pierre Millard, Loïc Le Grégam, Svetlana Dubiley, Thomas Gosselin-Monplaisir, Guy Lippens, Cyril Charlier, bioRxiv preprint, 2024, doi: 10.1101/2024.12.19.629408.
Pierre Millard, Cyril Charlier