Computer simulation of transient NOE experiments with short preparatory delays

Abstract Computer simulations of the transient NOE experiment in the small-molecule correlation time domain which explicitly include cycle-to-cycle truncation effects due to incomplete relaxation during the preparatory delay period are reported. Fixed-delay (rather than fixed cycle time) protocols provide data that yield longitudinal relaxation rates mgt readily. Either protocol can be used to determine NOE growth rates accurately even when cycle times are on the order of the T 1 values of the spins examined. Methods for correcting for truncation errors and calculating cross-relaxation rates are presented and justified.