DOI: 10.5281/zenodo.5268418
title: Theory and simulations of homonuclear three-spin systems in rotating solids NMR Raw Data

description: <strong>The NMR raw data is in both jcamp and topspin format. The data folders are separated in experimental and simulation folders.</strong> <strong>Folders containing all the simulated MAS spectra acquired at variable MAS rates for two-spin systems single crystal for Figures 2, 5 and 6: </strong>(topspin format) 1) two_spin_different_alphas_and_betas_sc (Figure 2) 2) two_spin_different_alphas_and_betas_sc_increase_chemdiff (Figure 5) 3) two_spin_different_alphas_and_betas_sc_increase_dipolar (Figure 6) 4) mas_slowintermediate_regime_chemdiff (Figure S6) 5) mas_slowtointermed_regime_mas (Figure S7) <strong>Folders containing all the simulated MAS spectra acquired at variable MAS rates for two-spin systems single crystal for Figures 2, 5 and 6: </strong>(jcamp format) 1) two_spin_different_alphas_and_betas_sc_jcamp (Figure 2) 2) two_spin_different_alphas_and_betas_sc_increase_chemdiff_jcamp (Figure 5) 3) two_spin_different_alphas_and_betas_sc_increase_dipolar_jcamp (Figure 6) 4) mas_slowintermediate_regime_chemdiff_jcamp (Figure S6) 5) mas_slowtointermed_regime_mas_jcamp (Figure S7) <strong>Folders containing all the simulated MAS spectra acquired at variable MAS rates for three-spin single crystal systems for Figure 7: </strong>(topspin format) 1) three_spin_different_alphas_and_betas_sc <strong>Folders containing all the simulated MAS spectra acquired at variable MAS rates for three-spin single crystal systems for Figure 7: </strong>(jcamp format) 1) three_spin_different_alphas_and_betas_sc_jcamp <strong>Folders containing all the simulated MAS spectra acquired at variable MAS rates for two-spin and three-spin powder systems for Figure 10, 11 and 12: </strong>(topspin format) 1) two_spin_different_alphas_and_betas_rep_2ang_200pts_sph 2) three_spin_powder_800pts <strong>Folders containing all the simulated MAS spectra acquired at variable MAS rates for two-spin and three-spin powder systems for Figure 10, 11 and 12: </strong>(camp format) 1) two_spin_different_alphas_and_betas_rep_2ang_200pts_sph_jcamp 2) three_spin_powder_800pts_jcamp <strong>Folders contains all the experimental echo MAS spectra acquired at variable MAS rates and used for Figures 13 and 14: </strong>(topspin format) 1) tyrosine_vt 2) tyrosine_vmas 3) thymol_vmas 4) aspala_vmas <strong>Folders contains all the experimental echo MAS spectra acquired at variable MAS rates and used for Figures 13 and 14: </strong>(camp format) 1) tyrosine_vt_jcamp 2) tyrosine_vmas_jcamp 3) thymol_vmas_jcamp 4) aspala_vmas_jcamp <strong>Folder containing MATLAB codes: </strong> 1) two_spins_numerical.m (numerical simulation for two-spin systems for single crystal and powder) 2) three_spins_numerical.m (numerical simulation for three-spin systems for single crystal and powder) 3) AHT_2spinsb.nb (integration to third order of the average two-spin Hamiltonian and the simulation routine of 1H spectra of the resulting average Hamiltonian) 4) AHT_3spins.nb (integration to third order of the average three-spin Hamiltonian and the simulation routine of 1H spectra of the resulting average Hamiltonian) 5) AHT3spins_terms_and_simulation.nb (List of the all terms of the average Hamiltonian to third order of three-spin, simulation routine and eigenvalue calculation example of the resulting average Hamiltonian)