Deep learning enabled ultra-high quality NMR chemical shift resolved spectra

Abstract

High quality chemical shift resolved spectra have long been pursued in nuclear magnetic resonance (NMR). In order to obtain chemical shift information with high resolution and sensitivity, a neural network named spin echo to obtain chemical shifts network (SE2CSNet) is developed to process the NMR data acquired by the spin echo pulse sequence. Through detecting the change of phase in the spin echo spectra, SE2CSNet can accurately detect the chemical shift position of spectral signals. The results show that the network can discern the chemical shift even when spectral signals overlap, but without strong coupling and chunking artifacts. In addition, this method can process the sample with low S/N (signal to noise ratio), and recover weak signals even hidden in noise, leading to ultra-high quality chemical shift resolved spectra. It is envisioned that the proposed methodology will find wide applications in many fields.