Tatiana Agback

Amir Jahangiri, Tatiana Agback, Ulrika Brath et al.

In multidimensional NMR spectroscopy, practical resolution is defined as the ability to distinguish and accurately determine signal positions against a background of overlapping peaks, thermal noise, and spectral artifacts. In the pursuit of ultimate resolution, we introduce Peak Probability Presentations ($P^3$)- a statistical spectral representation that assigns a probability to each spectral point, indicating the likelihood of a peak maximum occurring at that location. The mapping between the spectrum and $P^3$ is achieved using MR-Ai, a physics-inspired deep learning neural network architecture, designed to handle multidimensional NMR spectra. Furthermore, we demonstrate that MR-Ai enables coprocessing of multiple spectra, facilitating direct information exchange between datasets. This feature significantly enhances spectral quality, particularly in cases of highly sparse sampling. Performance of MR-Ai and high value of the $P^3$ are demonstrated on the synthetic data and spectra of Tau, MATL1, Calmodulin, and several other proteins.

Zi Wang, Di Guo, Zhangren Tu et al.

The non-uniform sampling is a powerful approach to enable fast acquisition but requires sophisticated reconstruction algorithms. Faithful reconstruction from partial sampled exponentials is highly expected in general signal processing and many applications. Deep learning has shown astonishing potential in this field but many existing problems, such as lack of robustness and explainability, greatly limit its applications. In this work, by combining merits of the sparse model-based optimization method and data-driven deep learning, we propose a deep learning architecture for spectra reconstruction from undersampled data, called MoDern. It follows the iterative reconstruction in solving a sparse model to build the neural network and we elaborately design a learnable soft-thresholding to adaptively eliminate the spectrum artifacts introduced by undersampling. Extensive results on both synthetic and biological data show that MoDern enables more robust, high-fidelity, and ultra-fast reconstruction than the state-of-the-art methods. Remarkably, MoDern has a small number of network parameters and is trained on solely synthetic data while generalizing well to biological data in various scenarios. Furthermore, we extend it to an open-access and easy-to-use cloud computing platform (XCloud-MoDern), contributing a promising strategy for further development of biological applications.

Xiaobo Qu, Yihui Huang, Hengfa Lu et al.

Nuclear magnetic resonance (NMR) spectroscopy serves as an indispensable tool in chemistry and biology but often suffers from long experimental time. We present a proof-of-concept of application of deep learning and neural network for high-quality, reliable, and very fast NMR spectra reconstruction from limited experimental data. We show that the neural network training can be achieved using solely synthetic NMR signal, which lifts the prohibiting demand for a large volume of realistic training data usually required in the deep learning approach.