Fast Pure Shift NMR Spectroscopy Using Attention-Assisted Deep Neural Network.

Pure shift NMR spectroscopy enables the robust probing on molecular structure and dynamics, benefiting from great resolution enhancements. Despite extensive application landscapes in various branches of chemistry, the long experimental times induced by the additional time dimension generally hinder its further developments and practical deployments, especially for multi-dimensional pure shift NMR. Herein, this study proposes and implements the fast, reliable, and robust reconstruction for accelerated pure shift NMR spectroscopy with lightweight attention-assisted deep neural network. This deep learning protocol allows one to regain high-resolution signals and suppress undersampling artifacts, as well as furnish high-fidelity signal intensities along with the accelerated pure shift acquisition, benefitting from the introduction of the attention mechanism to highlight the spectral feature and information of interest. Extensive results of simulated and experimental NMR data demonstrate that this attention-assisted deep learning protocol enables the effective recovery of weak signals that are almost drown in the serious undersampling artifacts, and the distinction and recognition of close chemical shifts even though using merely 5.4% data, highlighting its huge potentials on fast pure shift NMR spectroscopy. As a result, this study affords a promising paradigm for the AI-assisted NMR protocols toward broader applications in chemistry, biology, materials, and life sciences, and among others.

Accelerated Pure Shift NMR Spectroscopy with Deep Learning.

Pure shift nuclear magnetic resonance (NMR) spectroscopy presents a promising solution to provide sufficient spectral resolution and has been increasingly applied in various branches of chemistry, but the optimal resolution is generally accompanied by long experimental times. We present a proof of concept of deep learning for fast, high-quality, and reliable pure shift NMR reconstruction. The deep learning (DL) protocol allows one to eliminate undersampling artifacts, distinguish peaks with close chemical shifts, and reconstruct high-resolution pure shift NMR spectroscopy along with accelerated acquisition. More meaningfully, the lightweight neural network delivers satisfactory reconstruction performance on personal computers by several hundred simulated data learning, which somewhat lifts the prohibiting demand for a large volume of real training samples and advanced computing hardware generally required in DL projects. Additionally, an M-to-S strategy applicable to common DL cases is further exploited to boost the network generalization capability. As a result, this study takes a meaningful step toward deep learning protocols for broad chemical applications.