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

The NMR raw data is in both jcamp and topspin format. The data folders are separated in experimental and simulation folders.

Folders containing all the simulated MAS spectra acquired at variable MAS rates for two-spin systems single crystal for Figures 2, 5 and 6:  (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)

Folders containing all the simulated MAS spectra acquired at variable MAS rates for two-spin systems single crystal for Figures 2, 5 and 6:  (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)

Folders containing all the simulated MAS spectra acquired at variable MAS rates for three-spin single crystal systems for Figure 7:  (topspin format)

1) three_spin_different_alphas_and_betas_sc

Folders containing all the simulated MAS spectra acquired at variable MAS rates for three-spin single crystal systems for Figure 7:  (jcamp format)

1) three_spin_different_alphas_and_betas_sc_jcamp

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:  (topspin format)

1) two_spin_different_alphas_and_betas_rep_2ang_200pts_sph

2) three_spin_powder_800pts

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:  (camp format)

1) two_spin_different_alphas_and_betas_rep_2ang_200pts_sph_jcamp

2) three_spin_powder_800pts_jcamp

Folders contains all the experimental echo MAS spectra acquired at variable MAS rates and used for Figures 13 and 14: (topspin format)

1) tyrosine_vt

2) tyrosine_vmas

3) thymol_vmas

4) aspala_vmas

Folders contains all the experimental echo MAS spectra acquired at variable MAS rates and used for Figures 13 and 14: (camp format)

1) tyrosine_vt_jcamp

2) tyrosine_vmas_jcamp

3) thymol_vmas_jcamp

4) aspala_vmas_jcamp

Folder containing MATLAB codes:

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)