Optimization of phase dispersion enables broadband excitation without homonuclear coupling artifacts

Abstract

In NMR spectroscopy, many specialized shaped pulses are available for broadband excitation, beyond the bandwidth of conventional high-powered hard pulses. These shaped pulses typically have long duration. However, long-duration pulses are unsuitable for spectra containing significant homonuclear couplings, such as polyfluorinated compounds in 19F NMR. J-coupling evolution during the excitation pulse leads to spectral artifacts and incorrect peak integrals. Here, we report an approach to optimal control pulse design which significantly reduces the pulse length required to excite large bandwidths of chemical shift frequencies. The target state phase is not chosen beforehand but is instead only constrained to be linearly dependent on offset frequency. The first-order phase of the target state is then treated as a free-variable, to be optimized at the same time as the RF waveform itself. The resulting spectra are easily phased using standard NMR processing software. We observe that the required pulse length is significantly shorter than for currently available in-phase excitation schemes. Spectral artifacts from homonuclear couplings are avoided. We also demonstrate that pure in-phase excitation can be obtained over the same bandwidth by appending two inversion pulses, at the expense of increased overall duration.