About: Theoretical predictions of the two-dimensional solid-state NMR spectra: a case study of the 13C-1H correlations in metergoline

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A new method for the treatment of data from multidimensional solid-state NMR investigations is described. It approximates the theoretical NMR chemical shifts from the chemical shielding values obtained by first-principles calculations and subsequently treats these results to quantify the similarity between predicted and experimental chemical shift correlations. The test case of this approach is performed for the measured and several sets of computed 13C–1H heteronuclear correlations in the polymorphic form I of metergoline, which is relatively large, pharmaceutically active system. The proposed protocol is general, however, and it can be immediately applied to study other compounds and nuclei. A new method for the treatment of data from multidimensional solid-state NMR investigations is described. It approximates the theoretical NMR chemical shifts from the chemical shielding values obtained by first-principles calculations and subsequently treats these results to quantify the similarity between predicted and experimental chemical shift correlations. The test case of this approach is performed for the measured and several sets of computed 13C–1H heteronuclear correlations in the polymorphic form I of metergoline, which is relatively large, pharmaceutically active system. The proposed protocol is general, however, and it can be immediately applied to study other compounds and nuclei. (en)
Title	Theoretical predictions of the two-dimensional solid-state NMR spectra: a case study of the 13C-1H correlations in metergoline Theoretical predictions of the two-dimensional solid-state NMR spectra: a case study of the 13C-1H correlations in metergoline (en)
skos:prefLabel	Theoretical predictions of the two-dimensional solid-state NMR spectra: a case study of the 13C-1H correlations in metergoline Theoretical predictions of the two-dimensional solid-state NMR spectra: a case study of the 13C-1H correlations in metergoline (en)
skos:notation	RIV/61389013:_____/13:00397104!RIV14-AV0-61389013
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	24 October
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Brus, Jiří Czernek, Jiří
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav makromolekulární chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	110834
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/13:00397104
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	NMR; shielding; metergoline (en)
http://linked.open.../riv/klicoveSlovo	NMR shielding metergoline
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[248E894D450E]
http://linked.open...i/riv/nazevZdroje	Chemical Physics Letters
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	586
http://linked.open...iv/tvurceVysledku	Czernek, Jiří Brus, Jiří
http://linked.open...ain/vavai/riv/wos	000325748900010
issn	0009-2614
number of pages	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.cplett.2013.09.015

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