2025/08/21 by Pierre Millard, Loïc Le Grégam, Svetlana Dubiley +4 · 1 voice
Biochemistry, Genetics and Molecular Biology · Chemistry · Medicine · #Advanced MRI Techniques and Applications #Advanced NMR Techniques and Applications #Metabolomics and Mass Spectrometry Studies
paper · pdf · doi:10.1093/bioinformatics/btaf463
openalex publication_date 2025/08/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
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.