We present a new AI-optimized 2D heteronuclear multiple quantum coherence (RAPID-HMQC) pulse sequence for NMR spectroscopy. RAPID-HMQC is a longitudinal H relaxation-optimized experiment with new AI-designed band-selective pulses to accelerate the analysis of organic compounds, metabolites, biopolymers, and real-time monitoring of dynamic processes at high- and ultra-high magnetic fields.
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http://dx.doi.org/10.1039/d3cc05370a | DOI Listing |
Phys Chem Chem Phys
December 2024
Universite de Lyon, CNRS, UCB Lyon1, Institut des Sciences Analytiques, UMR5280, Villeurbanne, France.
The emergence of very high NMR magnetic fields will certainly encourage the study of larger biological systems with their dynamics and interactions. NMR spin relaxation allows probing the dynamical properties of proteins where the N longitudinal () and transverse () relaxation rates in addition to the H-N heteronuclear NOE describe the ps-ns time scale. Their analytical representation involves the chemical shift anisotropy (CSA) effect that represents the major contribution at a very high magnetic field above 18.
View Article and Find Full Text PDFFaraday Discuss
January 2025
Department of Physics, University of Warwick, Coventry, CV4 7AL, UK.
The application of NMR crystallography to organic molecules is exemplified by two case studies. For the tosylate salt of the active pharmaceutical ingredient, Ritlectinib, solid-state NMR spectra are presented at a H Larmor frequency of 1 GHz and a magic-angle spinning (MAS) frequency of 60 kHz. Specifically, N-H heteronuclear multiple-quantum coherence (HMQC) and H-H double-quantum (DQ) single-quantum (SQ) correlation experiments are powerful probes of hydrogen bonding interactions.
View Article and Find Full Text PDFJ Magn Reson
October 2023
Department of Chemistry, University of Helsinki, P.O. Box 55, FIN-00014 Helsinki, Finland. Electronic address:
3D iDOSY-HMBC (3D incorporated Diffusion Ordered SpectroscopY-Heteronuclear Multiple Bond Correlation) pulse sequences were modified to incorporate convection compensation element. No additional delays were required, and convection compensation was directly constructed within the existing delay periods in 3D iDOSY-HMBC pulse sequence. Convection compensation was achieved by pulsed field gradient double echo, thus avoiding the intensity loss normally related to stimulated echo methods.
View Article and Find Full Text PDFJ Phys Chem Lett
October 2024
Universität Rostock, Institut für Chemie, Abteilung für Physikalische Chemie, Albert-Einstein-Strasse 27, 18059 Rostock, Germany.
NMR field cycling relaxometry is a powerful method for determining the rotational and translational dynamics of ions, molecules, and dissolved particles. This is in particular true for ionic liquids (ILs) in which both ions carry NMR sensitive nuclei. In the IL triethylammonium bis(trifluoromethanesulfonyl)imide ([TEA][NTf]), there are H nuclei at the [TEA] cations and F nuclei at the [NTf] anions.
View Article and Find Full Text PDFSolid State Nucl Magn Reson
December 2024
Univ. Lille, CNRS, Centrale Lille, Univ. Artois, UMR 8181 - UCCS- Unité de Catalyse et de Chimie Du Solide, F-59000, Lille, France. Electronic address:
Through-space heteronuclear correlation experiments under magic-angle spinning (MAS) conditions can provide unique insights into inter-atomic proximities. In particular, it has been shown that experiments based on two consecutive coherence transfers, H → I → H, like D-HMQC (dipolar-mediated heteronuclear multiple-quantum correlation), are usually more sensitive for the indirect detection via protons of spin-3/2 quadrupolar nuclei with low gyromagnetic ratio. Nevertheless, the resolution is often decreased by the second-order quadrupolar broadening along the indirect dimension.
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