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arXiv · 2505.20367

DiffNMR: Advancing Inpainting of Randomly Sampled Nuclear Magnetic Resonance Signals

Sen Yan·Fabrizio Gabellieri·Etienne Goffinet·Filippo Castiglione·Thomas Launey
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Abstract

Nuclear Magnetic Resonance (NMR) spectroscopy leverages nuclear magnetization to probe molecules' chemical environment, structure, and dynamics, with applications spanning from pharmaceuticals to the petroleum industry. Despite its utility, the high cost of NMR instrumentation, operation and the lengthy duration of experiments necessitate the development of computational techniques to optimize acquisition times. Non-Uniform sampling (NUS) is widely employed as a sub-sampling method to address these challenges, but it often introduces artifacts and degrades spectral quality, offsetting the benefits of reduced acquisition times. In this work, we propose the use of deep learning techniques to enhance the reconstruction quality of NUS spectra. Specifically, we explore the application of diffusion models, a relatively untapped approach in this domain. Our methodology involves applying diffusion models to both time-time and time-frequency NUS data, yielding satisfactory reconstructions of challenging spectra from the benchmark Artina dataset. This approach demonstrates the potential of diffusion models to improve the efficiency and accuracy of NMR spectroscopy as well as the superiority of using a time-frequency domain data over the time-time one, opening new landscapes for future studies.

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Sen Yan, Fabrizio Gabellieri, Etienne Goffinet, Filippo Castiglione, Thomas Launey. 2025-05-26. DiffNMR: Advancing Inpainting of Randomly Sampled Nuclear Magnetic Resonance Signals. https://doi.org/10.1007/978-3-031-94950-0_26

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