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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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001-es BibID:	BIBFORM073934
Első szerző:	Nagy Tamás Milán (vegyész, nmr)
Cím:	Boosting the NMR assignment of small to medium-sized molecules with different edited variants of HSQC-CLIP-COSY experiment / Tamás Milán Nagy, Tamás Gyöngyösi, Sándor Boros, Burkhard Luy, Katalin E. Kövér
Dátum:	2018
Megjegyzések:	The recently introduced CLIP-COSY[1] experiment providing homonuclear correlation spectrum with high quality clean in-phase multiplets expedites the assignment of scalar coupled proton spin network and so, the structure elucidation of small and medium-sized molecules. However, the resolution of COSY spectra is limited by the inherently small chemical shift dispersion of proton resonances.To utilize the resolving power of heteronuclei offered by their superior chemical shift range, we have devised an HSQC-variant of the CLIP-COSY experiment.[2] Herein, we demonstrate that the performance of the original HSQC-CLIP-COSY experiment can be further boosted with incorporation of heteronuclear spin echo block(s), allowing editing of X-nuclei according to even or odd multiplicity and/or editing of direct HSQC correlations vs. CLIP-COSY peaks.The different phases imposed on the direct and relay peaks facilitate to track out the connectivity network of protonated carbons, making the simultaneous assignment of 1H and 13C resonances of medium-sized molecules possible from a single spectrum.Besides, utilization of the non-uniform sampling (NUS) scheme, allowing to cut down the number of indirect increments without sacrificing the resolution will also be presented.
Tárgyszavak:	Természettudományok Kémiai tudományok előadáskivonat NMR HSQC HSQC-CLIP-COSY edited HSQC carbohydrates automated asssignment
Megjelenés:	59th Experimental Nuclear Magnetic Resonance Conference : Abstract book / ed. Jeffrey C. Hoch. - p. 262
További szerzők:	Gyöngyösi Tamás (1989-) (vegyész) Boros Sándor Luy, Burkhard Kövér Katalin, E. (1956-2023) (vegyész)
Internet cím:	Intézményi repozitóriumban (DEA) tárolt változat
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