Fast Acquisition of High-Quality Nuclear Magnetic Resonance Pure Shift Spectroscopy via a Deep Neural Network.

J Phys Chem Lett

State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Plasma and Magnetic Resonance, Department of Electronic Science, Xiamen University, 422 Siming South Road, Siming District, Xiamen, Fujian 361005, People's Republic of China.

Published: March 2022


Category Ranking

98%

Total Visits

921

Avg Visit Duration

2 minutes

Citations

20

Article Abstract

Pure shift methods improve the resolution of proton nuclear magnetic resonance spectra at the cost of time. The pure shift yielded by chirp excitation (PSYCHE) method is a promising pure shift method. We propose a method of reconstructing the undersampled PSYCHE spectra based on deep learning to accelerate the spectra acquisition. It only takes 17 s to obtain a high-quality pure shift spectrum. The network can completely remove undersampling artifacts and chunking sidebands and improve the signal-to-noise ratio, obtaining completely clean pure shift spectra. The reconstruction quality is better than the iterative soft thresholding method. In addition, the network can differentiate low-level signals and chunking sidebands with similar intensities in the mixture, remove sidebands, and retain signals, promoting correct mixture analysis.

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jpclett.2c00100DOI Listing

Publication Analysis

Top Keywords

pure shift
24
nuclear magnetic
8
magnetic resonance
8
chunking sidebands
8
pure
6
shift
6
fast acquisition
4
acquisition high-quality
4
high-quality nuclear
4
resonance pure
4

Similar Publications

Multi-orbital hybridization in a one-dimensional monolayer of DPh-BTBT.

Nanoscale

September 2025

Institute of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki, 305-8573, Japan.

[1]Benzothieno[3,2-][1]benzothiophene (BTBT)-based molecules exhibit remarkably high hole mobility, sparking interest in their charge transport mechanisms. However, for thin films, the theoretically proposed mixed-orbital charge transport (MOCT) mechanism, which involves the hybridization of different frontier orbitals between neighboring molecules in the bulk, remains unexplored both experimentally and theoretically. In this study, we prepared a monolayer of 2,7-diphenyl-BTBT (DPh-BTBT) with a unique one-dimensional structure and investigated its molecular-level structure and electronic state.

View Article and Find Full Text PDF

Thermoelectric nanoplates derived from anisotropic van der Waals (vdW) materials such as BiTe are pivotal for flexible electronics and microscale thermal management. Their performance critically depends on grain boundary (GB) microstructure, but the atomic-scale mechanisms governing grain growth in these highly anisotropic systems remain elusive. This particularly concerns the competition between individual nanoplate reshaping driven by facet stabilization and collective merging at GBs.

View Article and Find Full Text PDF

Background: Hearing loss affects more than 1.5 billion people worldwide, yet fewer than 10% of those who could benefit from hearing aids are able to access them. Barriers such as high costs, limited availability, and a critical shortage of trained professionals in low- and middle-income countries contribute to this gap, while emerging models of care-such as task-shifting to community healthcare workers (CHWs) supported by mHealth technologies-show promise in improving access, affordability, and outcomes in underserved communities.

View Article and Find Full Text PDF

The crossover of methanol from the anode to the cathode presents a significant challenge, adversely affecting the efficacy of direct methanol fuel cells (DMFCs) by poisoning the cathode catalyst. Here, LaBO (B = Mn, Fe, Co, and Ni) perovskite oxides synthesized by the sol-gel method, followed by calcination, are shown to represent a compelling solution to this challenge by effectively reducing the methanol crossover effect and concurrently improving the sluggish cathodic oxygen reduction reaction (ORR). X-ray diffraction, FTIR, and XPS analyses reveal the establishment of phase-pure LaMnO, LaFeO, LaCoO, and LaNiO, perovskite oxides.

View Article and Find Full Text PDF

A water-soluble phenothiazine-based fluorescent probe for selective detection and bioimaging of hypochlorite.

Spectrochim Acta A Mol Biomol Spectrosc

September 2025

Inner Mongolia Key Laboratory for the Natural Products Chemistry and Functional Molecular Synthesis; College of Chemistry and Materials Science, Inner Mongolia Minzu University, Tongliao 028000, PR China. Electronic address:

A hydrophilic phenothiazine-based fluorescent probe (PTZMN) was developed for the selective and sensitive detection of hypochlorite (ClO) in pure water. Upon ClO stimulation, PTZMN exhibited a distinct colorimetric shift and a "turn-on" fluorescence response at 496 nm, with a low detection limit of 5.2 × 10 mol/L and excellent linearity (R = 0.

View Article and Find Full Text PDF