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Enhanced Nuclear Magnetic Resonance Spectroscopy with Isotropic Mixing as a Pseudodimension

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dc.abstract.enChemical analysis based on liquid-state nuclear magnetic resonance spectroscopy exploits numerous observables, mainly chemical shifts, relaxation rates, and internuclear coupling constants. Regarding the latter, the efficiencies of internuclear coherence transfers may be encoded in spectral peak intensities. The dependencies of these intensities on the experimental parameter that influences the transfer, for example, mixing time, are an important source of structural information. Yet, they are costly to measure and difficult to analyze. Here, we show that peak intensity build-up curves in two-dimensional total correlation spectroscopy (2D TOCSY) experiments may be quickly measured by employing nonuniform sampling and that their analysis can be effective if supported by quantum mechanical calculations. Thus, such curves can be used to form a new, third pseudodimension of the TOCSY spectrum. Similarly to the other two frequency dimensions, this one also resolves ambiguities and provides characteristic information. We show how the approach supports the analysis of a fragment of protein Tau Repeat-4 domain. Yet, its potential applications are far broader, including the analysis of complex mixtures or other polymers.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorShchukina, Alexandra
dc.contributor.authorKazimierczuk, Krzysztof
dc.contributor.authorGołowicz, Dariusz
dc.date.accessioned2024-01-24T22:48:19Z
dc.date.available2024-01-24T22:48:19Z
dc.date.copyright2022-06-13
dc.date.issued2022
dc.description.accesstimeAT_PUBLICATION
dc.description.financePublikacja bezkosztowa
dc.description.number25
dc.description.versionFINAL_PUBLISHED
dc.description.volume94
dc.identifier.doi10.1021/ACS.ANALCHEM.2C01471
dc.identifier.issn0003-2700
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/106218
dc.identifier.weblinkhttps://pubs.acs.org/doi/pdf/10.1021/acs.analchem.2c01471
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofAnalytical Chemistry
dc.relation.pages9114-9121
dc.rightsCC-BY
dc.sciencecloudnosend
dc.titleEnhanced Nuclear Magnetic Resonance Spectroscopy with Isotropic Mixing as a Pseudodimension
dc.typeJournalArticle
dspace.entity.typePublication