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Updated: Sep 10, 2025

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale
Published on: April 19, 2021
MultiNMRFit: a software to fit 1D and pseudo-2D NMR spectra
Pierre Millard1,2, Loïc Le Grégam1,2, Svetlana Dubiley1
1Toulouse Biotechnology Institute (TBI), Université de Toulouse, CNRS, INRA, INSA, 31077 Toulouse, France.
Motivation:
Nuclear Magnetic Resonance (NMR) is widely used for quantitative analysis of metabolic systems. Accurate extraction of NMR signal parameters-such as chemical shift, intensity, coupling constants, and linewidth-is essential for obtaining information on the structure, concentration, and isotopic composition of metabolites.
Results:
We present MultiNMRFit, an open-source software designed for high-throughput analysis of 1D NMR spectra, whether acquired individually or as pseudo-2D experiments. MultiNMRFit extracts signal parameters (e.g. intensity, area, chemical shift, and coupling constants) by fitting the experimental spectra using built-in or user-defined signal models that account for multiplicity, providing high flexibility along with robust and reproducible results. The software is accessible both as a Python library and via a graphical user interface, enabling intuitive use by end-users without computational expertise. We demonstrate the robustness and flexibility of MultiNMRFit on 1H, 13C, and 31P NMR datasets collected in metabolomics and isotope labeling studies.
Availability And Implementation:
MultiNMRFit is implemented in Python 3 and was tested on Unix, Windows, and MacOS platforms. The source code and the documentation are freely distributed under GPL3 license at https://github.com/NMRTeamTBI/MultiNMRFit/ and https://multinmrfit.readthedocs.io, respectively.
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