Resolving the complexity in human milk oligosaccharides using pure shift NMR methods and CASPER

Human milk oligosaccharides belong to an important class of bioactive molecules with diverse effects on the development of infants. NMR is capable of providing vital structural information about oligosaccharides which can aid in determining structure-function relationships. However, this information...

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Bibliographic Details
Published in:Organic & biomolecular chemistry 2023-05, Vol.21 (19), p.3984-399
Main Authors: Smith, Marshall J, Gates, Emma L, Widmalm, Göran, Adams, Ralph W, Morris, Gareth A, Nilsson, Mathias
Format: Article
Language:English
Subjects:
Breast milk
Chemical equilibrium
Humans
Magnetic Resonance Imaging
Magnetic Resonance Spectroscopy
Milk, Human - chemistry
NMR
Nuclear magnetic resonance
Oligosaccharides
Oligosaccharides - chemistry
Spectra
Structure-function relationships
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Summary:Human milk oligosaccharides belong to an important class of bioactive molecules with diverse effects on the development of infants. NMR is capable of providing vital structural information about oligosaccharides which can aid in determining structure-function relationships. However, this information is often concealed by signal overlap in 1 H spectra, due to the narrow chemical shift range and signal multiplicity. Signal overlap in oligosaccharide spectra can be greatly reduced, and resolution improved, by utilising pure shift methods. Here the benefits of combining pure shift methods with the CASPER computational approach to resonance assignment in oligosaccharides are demonstrated. Computational methods for resonance assignments are combined with pure shift NMR spectroscopy and automatic peak-picking for efficient structural analysis of oligosaccharides.
ISSN:1477-0520
1477-0539
1477-0539
DOI:10.1039/d3ob00421j