Optimisation of excitation schemes for ¹⁴N overtone MAS NMR using numerically exact simulations

Numerically exact simulations of the ¹⁴N overtone (¹⁴N^OT) MAS NMR experiment are used to investigate the effects of the applied magnetic field strength as well as three types of excitation pulse. The results show that both the resolution and sensitivity of ¹⁴N^OT MAS NMR increase linearly with the applied static magnetic field strength. Standard RF excitation pulses are compared with frequency-swept WURST pulses as well as several composite pulses. WURST pulses are demonstrated to provide the largest bandwidths, while the direction of the frequency sweep is shown to be important when these pulses are used for the direct observation of ¹⁴N^OT signals. A composite pulse is shown to provide the most efficient excitation overall, but only when applied on resonance. WURST excitation pulses are therefore the best option when studying a sample with unknown ¹⁴N NMR parameters.