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Data for "Comparison of methods for 14N-1H recoupling in 14N-1H HMQC MAS NMR"
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Tatman, Ben P., Modha, Haritos and Brown, Steven P. (2023) Data for "Comparison of methods for 14N-1H recoupling in 14N-1H HMQC MAS NMR". [Dataset]
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readme.txt - Supplemental Material Available under License Creative Commons Attribution 4.0. Download (729b) |
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14N_WRAP 1.zip - Published Version Available under License Creative Commons Attribution 4.0. Download (48Mb) |
Official URL: https://doi.org/10.1016/j.jmr.2023.107459
Abstract
1H-detected 14N heteronuclear multiple-quantum coherence (HMQC) magic-angle-spinning (MAS) NMR experiments performed at fast magic-angle spinning (≥50 kHz) are finding increasing application, e.g., to pharmaceuticals. Of importance to the efficacy of these techniques is the recoupling technique applied to reintroduce the 1H-14N dipolar coupling. In this paper, we compare, by experiment and 2-spin density matrix simulations, two classes of recoupling scheme: first, those based on n = 2 rotary resonance, namely R3 and spin-polarisation inversion (SPI) -R3, and the symmetry based SR412 method and, second, the TRAPDOR method. Both classes require optimisation depending on the magnitude of the quadrupolar interaction, and thus there is a compromise choice for samples with more than one nitrogen site, as is the case for the studied dipeptide β-AspAla that contains two nitrogen sites with a small and large quadrupolar coupling constant. Considering this, we observe better sensitivity for the TRAPDOR method, though noting the marked sensitivity of TRAPDOR to the 14N transmitter offset, with both SPI-R3 and SR412 giving similar recoupling performance.
| Item Type: | Dataset | ||||||
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| Subjects: | Q Science > QC Physics | ||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||
| Publisher: | University of Warwick, Department of Physics | ||||||
| Official Date: | 28 April 2023 | ||||||
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| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Media of Output (format): | .tcl, .fid, .ased, .par | ||||||
| Access rights to Published version: | Open Access (Creative Commons) | ||||||
| Description: | SIMPSON simulated model outputs and input files. Experimental datasets for each figure. |
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| Date of first compliant deposit: | 28 April 2023 | ||||||
| Date of first compliant Open Access: | 28 April 2023 | ||||||
| RIOXX Funder/Project Grant: |
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