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Non-Uniform Sampling for Quantitative NOESY
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC. (Center of Excellence for the Chemical Mechanisms of Life)ORCID iD: 0009-0009-3161-8210
Harvard Med Sch, Dept Biol Chem & Mol Pharmacol, Boston, MA USA..
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Organic Chemistry. (Center of Excellence for the Chemical Mechanisms of Life)ORCID iD: 0000-0003-0359-5970
2025 (English)In: Magnetic Resonance in Chemistry, ISSN 0749-1581, E-ISSN 1097-458X, Vol. 63, no 7, p. 495-507Article in journal (Refereed) Published
Abstract [en]

Non-uniform sampling (NUS) enables faster acquisition of NMR spectra. Concerns about spectral fidelity, particularly in high-dynamic-range experiments like NOESY, have limited its quantitative applications. In this study, we assessed whether optimised Poisson-gap sampling schemes can generate high-fidelity spectra suitable for quantitation and evaluated the effectiveness of NUS ranking tools, NUSscore and nus-tool, in identifying optimal sampling schemes. A total of 25,000 Poisson-gap sampling schemes were generated and ranked using NUSscore, with a subset of 11 of these spanning the score distribution, alongside 15 random-shuffle and the highest and lowest scoring Poisson-gap schemes determined using the signal apex-to-artefact ratio were used for comparison, all with 50% sampling coverage. Additionally, hybrid sampling schemes incorporating a long initial uniformly sampled section, termed US-NUS hybrid schemes, were evaluated. Spectral fidelity was evaluated on interproton distance accuracy, including the proportion of retained interproton distances and their deviation from uniformly sampled reference spectra. NUSscore showed a strong correlation with spectral fidelity. The peak-to-sidelobe ratio implemented in nus-tool showed no correlation, with the relative sensitivity metric showing a weak correlation. Signal-to-artefact apex ratio was also not predictive for identifying sampling schedules with maintained interproton distances. All Poisson-gap sampling schemes however outperformed random-shuffle. The US-NUS hybrids demonstrated improved interproton distance conservation than traditional Poisson-gap sampling schemes with a low seed dependence, making them a promising sampling schedule for quantitative NOESY analysis.

Place, publisher, year, edition, pages
John Wiley & Sons, 2025. Vol. 63, no 7, p. 495-507
Keywords [en]
NOESY, non-uniform sampling, NUS, quantitative NOE
National Category
Molecular Biology
Identifiers
URN: urn:nbn:se:uu:diva-566304DOI: 10.1002/mrc.5529ISI: 001489122300001PubMedID: 40376759Scopus ID: 2-s2.0-105005098738OAI: oai:DiVA.org:uu-566304DiVA, id: diva2:1995405
Funder
Swedish Research CouncilAvailable from: 2025-09-05 Created: 2025-09-05 Last updated: 2025-09-05Bibliographically approved

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Erdélyi, Máté

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