Improvement in Signal-to-Noise Ratio of Liquid-State NMR Spectroscopy via a Deep Neural Network DN-Unet
Ke Wu, Jie Luo, Qing Zeng, Xi Dong, Jinyong Chen, Chaoqun Zhan, Zhong Chen, Yanqin Lin
Abstract
Nuclear magnetic resonance (NMR) is one of the most powerful analytical tools and is extensively applied in many fields. However, compared to other spectroscopic techniques, NMR has lower sensitivity, impeding its wider applications. Using data postprocessing techniques to increase the NMR spectral signal-to-noise ratio (SNR) is a relatively simple and cost-effective method. In this work, a deep neural network, termed as DN-Unet, is devised to suppress noise in liquid-state NMR spectra to enhance SNR. It combines structures of encoder-decoder and convolutional neural network. Different from traditional deep learning training strategy, M-to-S strategy is developed to enhance DN-Unet capability that multiple noisy spectra (inputs) correspond to a same single noiseless spectrum (label) in the training stage. The trained 1D model can be used for denoising not only 1D but also high dimension spectra, further improving DN-Unet's performance. 1D, 2D, and 3D NMR spectra were utilized to evaluate DN-Unet performance. The results suggest that DN-Unet provides larger than 200-fold increase in SNR with weak peaks hidden in noise perfectly recovered and spurious peaks suppressed well. Since DN-Unet developed here to increase SNR is based on data postprocessing, it is universal for a variety of samples and NMR platforms. The great SNR enhancement and extreme excellence in differentiating signal and noise would greatly promote various liquid-state NMR applications.