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

ABSTRACT:

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 res

SUBMITTER: Millard P 

PROVIDER: S-EPMC12413230 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature