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arXiv 2403.04526cs.LGcs.AIcs.CV
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基于物理约束自编码器的拉曼光谱高光谱解混

Hyperspectral unmixing for Raman spectroscopy via physics-constrained autoencoders

Imperial College London(伦敦帝国理工学院);University of Southern Denmark(南丹麦大学);University of Oxford(牛津大学)

Dimitar Georgiev, Álvaro Fernández-Galiana, Simon Vilms Pedersen, Georgios Papadopoulos, Ruoxiao Xie, Molly M. Stevens, Mauricio Barahona

AI总结:

针对传统化学计量学方法难以处理复杂拉曼光谱混合物解混的问题,提出基于物理约束自编码器的高光谱解混算法,经合成与实验基准数据集验证,其准确性、鲁棒性和效率优于标准方法,且可用于复杂生物样本的生化表征。

摘要:

拉曼光谱以非破坏性、无标记的方式表征样品化学成分,被广泛应用于各科学领域。许多应用需要对分子种类混合物的信号进行解混,以识别存在的单个组分及其比例,但传统化学计量学方法往往难以应对实际中遇到的复杂混合物场景。本文开发了基于自编码器神经网络的高光谱解混算法,并使用内部生成的合成基准数据集和实验基准数据集对其进行了系统验证。结果表明,与标准解混方法相比,解混自编码器具备更高的准确性、鲁棒性和效率。本文还通过对单核细胞的体积拉曼成像数据实现更优的生化表征,展示了自编码器在复杂生物场景中的适用性。

英文摘要:

Raman spectroscopy is widely used across scientific domains to characterize the chemical composition of samples in a non-destructive, label-free manner. Many applications entail the unmixing of signals from mixtures of molecular species to identify the individual components present and their proportions, yet conventional methods for chemometrics often struggle with complex mixture scenarios encountered in practice. Here, we develop hyperspectral unmixing algorithms based on autoencoder neural networks, and we systematically validate them using both synthetic and experimental benchmark datasets created in-house. Our results demonstrate that unmixing autoencoders provide improved accuracy, robustness and efficiency compared to standard unmixing methods. We also showcase the applicability of autoencoders to complex biological settings by showing improved biochemical characterization of volumetric Raman imaging data from a monocytic cell.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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