About: The covariance of the differences between experimental and theoretical chemical shifts as an aid for assigning two-dimensional heteronuclear correlation solid-state NMR spectra

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	A robust method for the assignment of two-dimensional heteronuclear correlations in the solid-state NMR spectra is described. It statistically evaluates the differences between measured and theoretical (obtained from first-principles calculations of the NMR chemical shielding property of periodic materials) chemical shifts. The values of the covariance of these differences, and of the standard deviations of the respective linear correlations, are elucidative for the spectral assignment process. The efficacy of the method is demonstrated for three crystalline systems: l-tyrosine hydrochloride, l-tyrosine ansolvate, and the polymorphic form I of o-acetylsalicylic acid. A robust method for the assignment of two-dimensional heteronuclear correlations in the solid-state NMR spectra is described. It statistically evaluates the differences between measured and theoretical (obtained from first-principles calculations of the NMR chemical shielding property of periodic materials) chemical shifts. The values of the covariance of these differences, and of the standard deviations of the respective linear correlations, are elucidative for the spectral assignment process. The efficacy of the method is demonstrated for three crystalline systems: l-tyrosine hydrochloride, l-tyrosine ansolvate, and the polymorphic form I of o-acetylsalicylic acid. (en)
Title	The covariance of the differences between experimental and theoretical chemical shifts as an aid for assigning two-dimensional heteronuclear correlation solid-state NMR spectra The covariance of the differences between experimental and theoretical chemical shifts as an aid for assigning two-dimensional heteronuclear correlation solid-state NMR spectra (en)
skos:prefLabel	The covariance of the differences between experimental and theoretical chemical shifts as an aid for assigning two-dimensional heteronuclear correlation solid-state NMR spectra The covariance of the differences between experimental and theoretical chemical shifts as an aid for assigning two-dimensional heteronuclear correlation solid-state NMR spectra (en)
skos:notation	RIV/61389013:_____/14:00429249!RIV15-GA0-61389013
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GA14-03636S)
http://linked.open...iv/cisloPeriodika	21 July
http://linked.open...vai/riv/dodaniDat	2015
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	9111
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/14:00429249
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	NMR; DFT; covariance (en)
http://linked.open.../riv/klicoveSlovo	covariance NMR DFT
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[99090D4523EC]
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...vavai/riv/projekt	Příprava a charakterizace pokročilých vícesložkových farmaceutických systémů s řízenými fyzikálně-chemickými vlastnostmi
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	608
http://linked.open...iv/tvurceVysledku	Czernek, Jiří Brus, Jiří
http://linked.open...ain/vavai/riv/wos	000340202600060
issn	0009-2614
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.cplett.2014.05.099

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