MultiNMRFit

MultiNMRFit performs high-throughput analysis of one-dimensional NMR spectra by fitting experimental spectra using built-in or user-defined signal models to extract signal parameters for quantitative analysis of metabolic systems.

Key Features:

• Signal parameter extraction: Extracts intensity, area, chemical shift, and coupling constants from 1D NMR spectra.
• Flexible signal modeling: Supports built-in or user-defined signal models that account for multiplicity.
• Pseudo-2D experiment support: Analyzes spectra acquired individually or as pseudo-2D experiments.
• Python library implementation: Implemented in Python 3 for programmatic access and integration.

Scientific Applications:

• Metabolomics: Quantitative analysis of metabolite structure and concentration from 1H, 13C, and 31P NMR datasets.
• Isotope labeling studies: Determination of isotopic composition of metabolites through NMR signal parameter extraction.

Methodology:

MultiNMRFit fits experimental one-dimensional NMR spectra using built-in or user-defined signal models that account for multiplicity to extract signal parameters including intensity, area, chemical shift, and coupling constants.