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Updated: May 7, 2026

Pure Shift Nuclear Magnetic Resonance: a New Tool for Plant Metabolomics
Published on: July 31, 2021
Unmixing the NMR spectra of similar species - vive la différence
Adam A Colbourne1, Sebastian Meier, Gareth A Morris
1School of Chemistry, University of Manchester, Oxford Road, Manchester, M13 9PL, UK. mathias.nilsson@manchester.ac.uk.
Abstract:
Diffusion-ordered spectroscopy (DOSY) is one of the most powerful methods for intact mixture analysis by NMR. However, the separation of overlapped spectra by current DOSY methods typically requires a minimum of 30% difference in diffusion coefficient. Here we present a new algorithm (OUTSCORE) that can improve the situation by almost an order of magnitude, allowing the unmixing of severely overlapped species of similar size, by combining least squares fitting with cross-talk minimisation, maximising spectral difference.
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