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001-es BibID:	BIBFORM106221
035-os BibID:	(WoS)000620922300005 (Scopus)85100650802
Első szerző:	Gyöngyösi Tamás (vegyész)
Cím:	Expedited Nuclear Magnetic Resonance Assignment of Small- to Medium-Sized Molecules with Improved HSQC-CLIP-COSY Experiments / Tamás Gyöngyösi, István Timári, Davy Sinnaeve, Burkhard Luy, Katalin E. Kövér
Dátum:	2021
ISSN:	0003-2700
Megjegyzések:	Resonance assignment is a pivotal step for any nuclear magnetic resonance (NMR) analysis, such as structure elucidation or the investigation of protein-ligand interactions. Both H-1-C-13 heteronuclear single quantum correlation (HSQC) and H-1 -H-1 correlation spectroscopy (COSY) two-dimensional (2D) experiments are invaluable for H-1 NMR assignment, by extending the high signal dispersion of C-13 chemical shifts onto H-1 resonances and by providing a high amount of through-bond connectivity information, respectively. The recently introduced HSQC-CLIP(Clean In-Phase)-COSY method combines these two experiments, providing COSY correlations along the high-resolution C-13 dimension with clean in-phase multiplets. However, two experiments need to be recorded to unambiguously identify COSY cross-peaks. Here, we propose novel variants of the HSQC-CLIP-COSY pulse sequence that edit cross-peak signs so that direct HSQC responses can be distinguished from COSY relay peaks, and/or the multiplicities of the C-13 nuclei are reflected, allowing the assignment of all the peaks in a single experiment. The advanced HSQC-CLIP-COSY variants have the potential to accelerate and simplify the NMR structure-elucidation process of both synthetic and natural products and to become valuable tools for high-throughput computer-assisted structure determination.
Tárgyszavak:	Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk NMR spektroszkópia szerkezetvizsgálat CLIP-COSY HSQC NMR spectroscopy peptide structure elucidation
Megjelenés:	Analytical Chemistry. - 93 : 6 (2021), p. 3096-3102. -
További szerzők:	Timári István (1989-) (vegyész) Sinnaeve, Davy Luy, Burkhard Kövér Katalin, E. (1956-2023) (vegyész)
Pályázati támogatás:	NKFI/OTKA NN 128368 OTKA NKFI/OTKAPD 135034 OTKA GINOP-2.3.3-15-2016-00004 GINOP GINOP-2.3.2-15-2016-00008 GINOP BO/00372/20/7 MTA ÚNKP-20-5-DE-262
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001-es BibID:	BIBFORM078702
Első szerző:	Gyöngyösi Tamás (vegyész)
Cím:	Boosting the NMR Assignment of Carbohydrates with Clean In-Phase Correlation Experiments / Gyöngyösi Tamás, Timári István, Jens Haller, Martin R. M. Koos, Burkhard Luy, Kövér E. Katalin
Dátum:	2018
ISSN:	2192-6506
Megjegyzések:	Novel CLIP-COSY based homo-and heteronuclear correlation experiments are reported for the rapid,semi-automated NMR assignment of small to medium-sized molecules. The homonuclear CLIP-COSY and corresponding relayed experiment semploythe perfect-echo based mixing sequence for in-phase coherence transfer between directly and/or indirectly coupled proton spins.The combined analysis of the resulting CLIP-COSY and relayed spectra made it possible to easily track down,layer by layer,the proton?proton connectivity network.In larger molecules the narrow chemical shift range of protonsmay,however,compromise the efficacy of the homonuclear correlation based assignment strategy.To overcomet his limitation,an HSQC variant of the CLIP-COSY experimenthas now been devised.Combined treatment of HSQC-CLIP-COSY (relayed)and standard HSQC spectra facilitates simultaneous and semi-automatic assignment of 1H and 13C resonances of medium-sizedmolecules,such as pentasaccharides.The recently introduced PSYCHE broadband homonuclear decoupling scheme has been also implemented in to the devised homo-and heteronuclear CLIP-COSY based experiments,resulting in fully decoupled high-resolution pure-shift correlation spectra.
Tárgyszavak:	Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban
Megjelenés:	ChemPlusChem. - 83 : 1 (2018), p. 53-60. -
További szerzők:	Timári István (1989-) (vegyész) Haller, Jens Koos, Martin R. M. Luy, Burkhard Kövér Katalin, E. (1956-2023) (vegyész)
Pályázati támogatás:	GINOP-2.3.2-15-2016-00008 GINOP GINOP-2.3.3-15-2016-00004 GINOP
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