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Updated: Jul 2, 2025

Characterization of Biological Absorption Spectra Spanning the Visible to the Short-Wave Infrared
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Characterization of Biological Absorption Spectra Spanning the Visible to the Short-Wave Infrared

Published on: January 10, 2025

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在分子中使用卷积神经网络自动预测峰值光学吸收波长

Son Gyo Jung1,2,3, Guwon Jung1,3,4, Jacqueline M Cole1,2,3

  • 1Cavendish Laboratory, Department of Physics, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, U.K.

Journal of chemical information and modeling
|February 29, 2024
PubMed
概括

这项研究引入了一种新的工作流程,使用深剩余卷积神经网络 (DR-CNN) 和梯度增强来准确预测化学结构的分子光学吸收波长 (λmax),加速材料设计.

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UV–Vis Spectroscopy of Conjugated Systems

Organic compounds with conjugated double bonds show strong absorption features in the UV–visible region of the electromagnetic spectrum attributed to π → π* electronic excitations. Generally, a UV–vis absorption spectrum is recorded as a plot of absorbance vs wavelength. The wavelength of maximum absorbance, which manifests as a peak in the absorption spectrum, is denoted as λmax.
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When light passes through a substance, a portion of the light is absorbed while the remaining light is reflected or transmitted. If the molecule absorbs light between the wavelengths of 180–400 nm range, the UV spectrum is obtained, and if it absorbs light in the 400–780 nm wavelength range, the visible spectrum is obtained.     
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