Theory and simulations of homonuclear three-spin systems in rotating solids NMR Raw Data

<p><strong>The NMR raw data is in both jcamp and topspin format. The data folders are separated in experimental and simulation folders.</strong></p> <p><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:&nbsp; </strong>(topspin format)</p> <p>&nbsp;</p> <p>1) two_spin_different_alphas_and_betas_sc (Figure 2)</p> <p>2) two_spin_different_alphas_and_betas_sc_increase_chemdiff (Figure 5)</p> <p>3) two_spin_different_alphas_and_betas_sc_increase_dipolar (Figure 6)</p> <p>4) mas_slowintermediate_regime_chemdiff (Figure S6)</p> <p>5) mas_slowtointermed_regime_mas (Figure S7)</p> <p>&nbsp;</p> <p><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:&nbsp; </strong>(jcamp format)</p> <p>&nbsp;</p> <p>1) two_spin_different_alphas_and_betas_sc_jcamp (Figure 2)</p> <p>2) two_spin_different_alphas_and_betas_sc_increase_chemdiff_jcamp (Figure 5)</p> <p>3) two_spin_different_alphas_and_betas_sc_increase_dipolar_jcamp (Figure 6)</p> <p>4) mas_slowintermediate_regime_chemdiff_jcamp (Figure S6)</p> <p>5) mas_slowtointermed_regime_mas_jcamp (Figure S7)</p> <p>&nbsp;</p> <p><strong>Folders containing all the simulated MAS spectra acquired at variable MAS rates for three-spin single crystal systems for Figure 7:&nbsp; </strong>(topspin format)</p> <p>&nbsp;</p> <p>1) three_spin_different_alphas_and_betas_sc</p> <p>&nbsp;</p> <p><strong>Folders containing all the simulated MAS spectra acquired at variable MAS rates for three-spin single crystal systems for Figure 7:&nbsp; </strong>(jcamp format)</p> <p>&nbsp;</p> <p>1) three_spin_different_alphas_and_betas_sc_jcamp</p> <p>&nbsp;</p> <p>&nbsp;</p> <p><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:&nbsp; </strong>(topspin format)</p> <p>&nbsp;</p> <p>1) two_spin_different_alphas_and_betas_rep_2ang_200pts_sph</p> <p>2) three_spin_powder_800pts</p> <p>&nbsp;</p> <p><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:&nbsp; </strong>(camp format)</p> <p>&nbsp;</p> <p>1) two_spin_different_alphas_and_betas_rep_2ang_200pts_sph_jcamp</p> <p>2) three_spin_powder_800pts_jcamp</p> <p>&nbsp;</p> <p>&nbsp;</p> <p><strong>Folders contains all the experimental echo MAS spectra acquired at variable MAS rates and used for Figures 13 and 14: </strong>(topspin format)</p> <p>&nbsp;</p> <p>1) tyrosine_vt</p> <p>2) tyrosine_vmas</p> <p>3) thymol_vmas</p> <p>4) aspala_vmas</p> <p>&nbsp;</p> <p><strong>Folders contains all the experimental echo MAS spectra acquired at variable MAS rates and used for Figures 13 and 14: </strong>(camp format)</p> <p>&nbsp;</p> <p>1) tyrosine_vt_jcamp</p> <p>2) tyrosine_vmas_jcamp</p> <p>3) thymol_vmas_jcamp</p> <p>4) aspala_vmas_jcamp</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p> <p><strong>Folder containing MATLAB codes: </strong></p> <p>&nbsp;</p> <p>1) two_spins_numerical.m (numerical simulation for two-spin systems for single crystal and powder)</p> <p>2) three_spins_numerical.m (numerical simulation for three-spin systems for single crystal and powder)</p> <p>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)</p> <p>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)</p> <p>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)</p>