rNMR: open source software for identifying and quantifying metabolites in NMR spectra

Area of Science:

• Analytical Chemistry
• Biochemistry
• Computational Biology

Background:

• Nuclear Magnetic Resonance (NMR) is widely used in metabolomics for metabolite identification and quantification.
• Existing NMR software tools often rely on peak lists, which can be limiting for complex datasets.
• There is a need for publicly available tools that can handle multiple NMR spectra efficiently.

Purpose of the Study:

• To introduce rNMR, a novel open-source software for analyzing NMR metabolomics data.
• To provide a user-friendly, graphics-based method for metabolite visualization, identification, and quantification.
• To improve the efficiency and robustness of bioanalytical analysis for complex NMR datasets.

Main Methods:

• Developed rNMR, an open-source software tool for NMR data analysis.
• Implemented a novel approach based on Regions of Interest (ROIs) rather than traditional peak lists.
• ROIs encompass all NMR data within user-defined chemical shift ranges for comprehensive analysis.
• Enabled simultaneous visualization and analysis of metabolite signals across hundreds of spectra.

Main Results:

• rNMR facilitates robust quantification of NMR signals through visual inspection and dynamic adjustment of ROIs.
• The ROI-based approach ensures consistent analysis of assigned atomic signals across entire datasets.
• rNMR significantly reduces the time required for comprehensive bioanalytical analysis of complex NMR data.
• Generated compact and transparent archiving of metabolomics study results for evaluation.

Conclusions:

• rNMR offers a powerful and accessible solution for metabolite identification and quantification in metabolomics.
• The software's ROI-based methodology enhances the robustness and efficiency of NMR data analysis.
• rNMR promotes data transparency and reproducibility in metabolomics research.
• The tool is freely available for Windows, Macintosh, and Linux platforms with extensive documentation.