Unmixing the NMR spectra of similar species - vive la difference

Adam A. Colbourne; Sebastian Meier; Gareth A. Morris; Lars Mathias Nilsson

doi:10.1039/c3cc46228e

Unmixing the NMR spectra of similar species - vive la difference

Adam A. Colbourne, Sebastian Meier, Gareth A. Morris, Lars Mathias Nilsson

Food Analytics and Biotechnology

28 Citations (Scopus)

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 crosstalk minimisation, maximising spectral difference.

Original language	English
Journal	Chemical Communications
Volume	49
Issue number	89
Pages (from-to)	10510-10512
Number of pages	3
ISSN	1359-7345
DOIs	https://doi.org/10.1039/c3cc46228e
Publication status	Published - 15 Oct 2013

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10.1039/c3cc46228e

Cite this

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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 crosstalk minimisation, maximising spectral difference.",

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