New-Old Tricks Applied to Complex Mixtures and Metabolomics

NMR is one of the main tools in metabolomics and complex mixture analysis, enabling the determination of both the structure and concentration of metabolites present in a sample. However, in biological samples containing hundreds of metabolites, severe signal overlap often hinders accurate assignment and quantification.

In recent years, Pure Shift NMR methods have emerged as a simple yet powerful solution, collapsing multiplet structures into single lines, thereby reducing spectral overlap and facilitating metabolite identification (1), (2), (3), (4). Here, we present how Pure Shift techniques can be used to obtain absolute quantitative information from highly overlapped signals, as well as practical strategies to correct common artifacts. We will showcase several examples in complex mixtures, including plant extracts such as vanilla leaves, and biological fluids such as urine.