SCREENES: Enhancing non-uniform sampling reconstruction for symmetrical NMR spectroscopy

Anal Chim Acta. 2024 May 15;1303:342510. doi: 10.1016/j.aca.2024.342510. Epub 2024 Mar 25.ABSTRACTBACKGROUND: Symmetrical NMR spectroscopy, such as Total Correlation Spectroscopy (TOCSY) and other homonuclear spectroscopy, displays symmetry in chemical shift but are generally not symmetrical in terms of intensity, which constitutes a pivotal branch of multidimensional NMR spectroscopy and offers a robust tool for elucidating the structures and dynamics of complex samples, particularly in the context of biological macromolecules. Non-Uniform Sampling (NUS) stands as a critical technique for accelerating multidimensional NMR experiments. However, symmetrical NMR spectroscopy inherently presents dynamic peak intensities, where cross peaks tend to be substantially weaker compared to diagonal peaks. Recovering these weaker cross peaks from NUS data poses a significant challenge, often resulting in compromised data quality.RESULTS: We enhance the reconstruction quality of NUS symmetrical NMR spectroscopy based on the assumption that the asymmetry in intensity is mild. Regarding the sampling schedule, we employ the symmetrical sampling structure integrated with Poisson sampling schedule to enhance the efficiency of data acquisition. In term of the reconstruction algorithm, we propose the new method by incorporating hard and soft symmetrical constraints into our recently developed L1-norm-based Compressed Sensing (CS) method known as Sparse Complex-valued REconstruction Enabled by Ne...

Source: Analytica Chimica Acta - April 12, 2024 Category: Chemistry Authors: Ze Fang Bo Chen Chengda Huang Yifei Yuan Yao Luo Liubin Wu Yida Chen Yuqing Huang Yu Yang Enping Lin Zhong Chen Source Type: research