MultiNMRFit: A software to fit 1D and pseudo-2D NMR spectra - Archive ouverte HAL
Pré-Publication, Document De Travail Année : 2024

MultiNMRFit: A software to fit 1D and pseudo-2D NMR spectra

Résumé

Nuclear Magnetic Resonance (NMR) is widely used for quantitative analysis of metabolic systems. Accurate extraction of NMR parameters -such as chemical shift, intensity, coupling constants, and linewidth -is essential for obtaining information on the structure, concentration, and isotopic composition of metabolites. We present MultiNMRFit, an open-source software designed for high-throughput analysis of one-dimensional 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 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/.
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hal-04871541 , version 1 (07-01-2025)

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Pierre Millard, Loïc Le Grégam, Svetlana Dubiley, Thomas Gosselin-Monplaisir, Guy Lippens, et al.. MultiNMRFit: A software to fit 1D and pseudo-2D NMR spectra. 2025. ⟨hal-04871541⟩
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