Integrating NMR and MS for Improved Metabolomic Analysis: From Methodologies to Applications

Metabolomics, the comprehensive analysis of low-molecular-weight metabolites (typically below 1500 DA) in biological systems, relies heavily on mass spectrometry (MS) and nuclear magnetic resonance (NMR) spectroscopy. Each technique has inherent strengths and weaknesses. MS offers high sensitivity and is commonly coupled with chromatography to analyze complex matrices, yet it is destructive, has limited reproducibility, and provides limited structural information. NMR, while less sensitive, is non-destructive and enables structural elucidation and precise quantification. Recent studies increasingly employ data fusion (DF) strategies to combine the complementary information from NMR and MS, aiming to enhance metabolomic analyses. This review summarizes DF methodologies using NMR and MS data in metabolomics studies over the past decade. A comprehensive search of SciFinder, Scopus, and Clarivate Web of Science databases was conducted to analyze fusion techniques, methods, and statistical models. The review emphasizes the growing importance of DF in metabolomics, showing its capacity to provide a more comprehensive view of biochemical processes across diverse biological systems, including clinical, plant, and food matrices.