Reconstructing reliable powder patterns from spikelets (Q)CPMG NMR spectra: simplification of UWNMR crystallography analysis

0546356 - ÚMCH 2022 RIV CH eng J - Journal Article
Mahun, Andrii - Abbrent, Sabina - Czernek, Jiří - Rohlíček, Jan - Macková, Hana - Ning, W. - Konefal, Rafal - Brus, Jiří - Kobera, Libor
Reconstructing reliable powder patterns from spikelets (Q)CPMG NMR spectra: simplification of UWNMR crystallography analysis.
Molecules. Roč. 26, č. 19 (2021), č. článku 6051. E-ISSN 1420-3049
R&D Projects: GA ČR(CZ) GA19-05259S
Research Infrastructure: e-INFRA CZ - 90140; ELIXIR-CZ - 90047
Institutional support: RVO:61389013 ; RVO:68378271
Keywords : UWNMR * spikelets NMR spectra * NMR software
OECD category: Analytical chemistry; Condensed matter physics (including formerly solid state physics, supercond.) (FZU-D)
Impact factor: 4.927, year: 2021
Method of publishing: Open access
https://www.mdpi.com/1420-3049/26/19/6051

Spikelets NMR spectra are very popular as they enable the shortening of experimental time and give the possibility to obtain required NMR parameters for nuclei with ultrawide NMR patterns. Unfortunately, these resulted ssNMR spectra cannot be fitted directly in common software. For this reason, we developed UWNMRSpectralShape (USS) software which transforms spikelets NMR patterns into single continuous lines. Subsequently, these reconstructed spectral envelopes of the (Q)CPMG spikelets patterns can be loaded into common NMR software and automatically fitted, independently of experimental settings. This allows the quadrupole and chemical shift parameters to be accurately determined. Moreover, it makes fitting of spikelets NMR spectra exact, fast and straightforward.
Permanent Link: http://hdl.handle.net/11104/0323533