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Issue 23, 2020
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SMolESY: an efficient and quantitative alternative to on-instrument macromolecular 1H-NMR signal suppression

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Abstract

One-dimensional (1D) proton-nuclear magnetic resonance (1H-NMR) spectroscopy is an established technique for measuring small molecules in a wide variety of complex biological sample types. It is demonstrably reproducible, easily automatable and consequently ideal for routine and large-scale application. However, samples containing proteins, lipids, polysaccharides and other macromolecules produce broad signals which overlap and convolute those from small molecules. NMR experiment types designed to suppress macromolecular signals during acquisition may be additionally performed, however these approaches add to the overall sample analysis time and cost, especially for large cohort studies, and fail to produce reliably quantitative data. Here, we propose an alternative way of computationally eliminating macromolecular signals, employing the mathematical differentiation of standard 1H-NMR spectra, producing small molecule-enhanced spectra with preserved quantitative capability and increased resolution. Our approach, presented in its simplest form, was implemented in a cheminformatic toolbox and successfully applied to more than 3000 samples of various biological matrices rich or potentially rich with macromolecules, offering an efficient alternative to on-instrument experimentation, facilitating NMR use in routine and large-scale applications.

Graphical abstract: SMolESY: an efficient and quantitative alternative to on-instrument macromolecular 1H-NMR signal suppression

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Supplementary files

Article information


Submitted
09 Mar 2020
Accepted
26 May 2020
First published
27 May 2020

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2020,11, 6000-6011
Article type
Edge Article

SMolESY: an efficient and quantitative alternative to on-instrument macromolecular 1H-NMR signal suppression

P. G. Takis, B. Jiménez, C. J. Sands, E. Chekmeneva and M. R. Lewis, Chem. Sci., 2020, 11, 6000
DOI: 10.1039/D0SC01421D

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