Unmixing the NMR spectra of similar species - vive la différenceElectronic supplementary information (ESI) available: Full NMR spectra for both samples & comparison to reference spectra for progesterone & estradiol, simple mixture and S/N performance comparison results. See DOI: 10.1039/c3cc46228e

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...

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Bibliographic Details
Main Authors: Colbourne, Adam A, Meier, Sebastian, Morris, Gareth A, Nilsson, Mathias
Format: Article
Language:English
Online Access:Get full text
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Summary: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. OUTSCORE disentangles overlapping NMR spectra, even for very similar species, using pulsed field gradient experiments.
ISSN:1359-7345
1364-548X
DOI:10.1039/c3cc46228e