核磁共振波谱
深度学习
光谱学
人工神经网络
核磁共振
人工智能
计算机科学
质量(理念)
材料科学
机器学习
物理
量子力学
作者
Xiaobo Qu,Yihui Huang,Hengfa Lu,Tianyu Qiu,Di Guo,Tatiana Agback,Vladislav Orekhov,Zhong Chen
标识
DOI:10.1002/anie.201908162
摘要
Nuclear magnetic resonance (NMR) spectroscopy serves as an indispensable tool in chemistry and biology but often suffers from long experimental times. We present a proof-of-concept of the application of deep learning and neural networks 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 signals, which lifts the prohibiting demand for a large volume of realistic training data usually required for a deep learning approach.
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