SMolESY: An efficient and quantitative alternative to on-instrument macromolecular ¹H-NMR signal suppression
File(s)
Published version
Author(s)
Takis, Panteleimon
Jimenez, Beatriz
Sands, Caroline
Chekmeneva, Elena
Lewis, Matthiew
Type
Journal Article
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.
Date Issued
2020-05-27
Date Acceptance
2020-05-26
Citation
Chemical Science, 2020, 11 (23), pp.6000-6011
ISSN
2041-6520
Publisher
Royal Society of Chemistry
Start Page
6000
End Page
6011
Journal / Book Title
Chemical Science
Volume
11
Issue
23
Copyright Statement
© The Royal Society of Chemistry 2020. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence (http://creativecommons.org/licenses/by-nc/3.0/).
License URL
Identifier
https://pubs.rsc.org/en/content/articlelanding/2020/SC/D0SC01421D#!divAbstract
Subjects
Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
NMR-SPECTROSCOPY
METABOLOMICS
BIOMARKER
REVEALS
SPECTRA
URINE
SERUM
03 Chemical Sciences
Publication Status
Published
Date Publish Online
2020-05-27