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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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| Published in: | Organic & biomolecular chemistry 2023-05, Vol.21 (19), p.3984-399 |
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| Main Authors: | , , , , , |
| Format: | Article |
| Language: | English |
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| cited_by | cdi_FETCH-LOGICAL-c410t-dd8314409f312718a8f4d97ece80fb039554b059fab0c9fe9cc46ed69180850b3 |
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| cites | cdi_FETCH-LOGICAL-c410t-dd8314409f312718a8f4d97ece80fb039554b059fab0c9fe9cc46ed69180850b3 |
| container_end_page | 399 |
| container_issue | 19 |
| container_start_page | 3984 |
| container_title | Organic & biomolecular chemistry |
| container_volume | 21 |
| creator | Smith, Marshall J Gates, Emma L Widmalm, Göran Adams, Ralph W Morris, Gareth A Nilsson, Mathias |
| description | 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. |
| doi_str_mv | 10.1039/d3ob00421j |
| format | article |
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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.
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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.</description><subject>Breast milk</subject><subject>Chemical equilibrium</subject><subject>Humans</subject><subject>Magnetic Resonance Imaging</subject><subject>Magnetic Resonance Spectroscopy</subject><subject>Milk, Human - chemistry</subject><subject>NMR</subject><subject>Nuclear magnetic resonance</subject><subject>Oligosaccharides</subject><subject>Oligosaccharides - chemistry</subject><subject>Spectra</subject><subject>Structure-function relationships</subject><issn>1477-0520</issn><issn>1477-0539</issn><issn>1477-0539</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNpd0VFPFDEQB_DGSASRF981TXwxhtN2291tH48DBYJCDvS16bbd256726WzVfj2LhyeiU_TZH6dzOSP0GtKPlLC5CfLQkUIz-j6GdqjvCxnJGfy-fadkV30EmBNCJVlwV-gXVZSUWSc7yG1dBDaX75f4bFx2IRuaN2dH--x73GTOt3jzrc_cWj9KoA2ptHRWwc4wcOfIUWHofH1iL99XeLOjU2wgHVv8WJ-fXWyfIV2at2CO3iq--j755Obxens4vLL2WJ-MTOcknFmrWCUcyJrRrNpOS1qbmXpjBOkrqYj85xXJJe1roiRtZPG8MLZQlJBRE4qto8ON3PhtxtSpYboOx3vVdBeHfsfcxXiSkFSGS0pFRN_v-FDDLfJwag6D8a1re5dSKAyQXmeCcHzib77j65Div10zKNieVHwclIfNsrEABBdvd2AEvWQkjpml0ePKZ1P-O3TyFR1zm7p31gm8GYDIpht91_M7A_6cJWY</recordid><startdate>20230517</startdate><enddate>20230517</enddate><creator>Smith, Marshall J</creator><creator>Gates, Emma L</creator><creator>Widmalm, Göran</creator><creator>Adams, Ralph W</creator><creator>Morris, Gareth A</creator><creator>Nilsson, Mathias</creator><general>Royal Society of Chemistry</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7QO</scope><scope>7T7</scope><scope>7TM</scope><scope>8FD</scope><scope>C1K</scope><scope>FR3</scope><scope>P64</scope><scope>7X8</scope><scope>ABAVF</scope><scope>ADTPV</scope><scope>AOWAS</scope><scope>D8T</scope><scope>DG7</scope><scope>ZZAVC</scope><orcidid>https://orcid.org/0000-0003-3805-4875</orcidid><orcidid>https://orcid.org/0000-0003-3301-7899</orcidid><orcidid>https://orcid.org/0000-0002-8422-7135</orcidid><orcidid>https://orcid.org/0000-0002-4859-6259</orcidid><orcidid>https://orcid.org/0000-0001-8303-4481</orcidid><orcidid>https://orcid.org/0000-0001-8009-5334</orcidid></search><sort><creationdate>20230517</creationdate><title>Resolving the complexity in human milk oligosaccharides using pure shift NMR methods and CASPER</title><author>Smith, Marshall J ; 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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.
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| ispartof | Organic & biomolecular chemistry, 2023-05, Vol.21 (19), p.3984-399 |
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| source | Royal Society of Chemistry |
| 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 |
| title | Resolving the complexity in human milk oligosaccharides using pure shift NMR methods and CASPER |
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