拉曼光谱的深度学习方法

M. Jinadasa, A. C. Kahawalage, M. Halstensen, Nils-Olav Skeie, Klaus‐Joachim Jens
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引用次数: 2

摘要

拉曼光谱是一种广泛应用于有机和无机化学材料鉴定的技术。在整个上个世纪,激光、光谱仪、探测器和全息光学元件的重大改进提升了拉曼光谱作为各种不同应用的有效设备,包括基础化学和材料研究、医学诊断、生物科学、现场过程监测和行星调查。毫无疑问,数学数据分析在加速拉曼光谱迁移探索不同应用方面一直发挥着至关重要的作用。它支持研究人员定制光谱解释并克服拉曼仪器中物理组件的限制。然而,庞大而复杂的数据集,来自仪器噪声的干扰和样品特性掩盖了样品的真实特征,仍然使拉曼光谱成为一种具有挑战性的工具。深度学习是一种强大的机器学习策略,用于从大型原始数据集构建探索性和预测性模型,近年来在化学研究中受到越来越多的关注。本章展示了深度学习技术在拉曼信号提取、特征学习和复杂关系建模中的应用,以支持研究人员克服基于拉曼的化学分析中的挑战。
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Deep Learning Approach for Raman Spectroscopy
Raman spectroscopy is a widely used technique for organic and inorganic chemical material identification. Throughout the last century, major improvements in lasers, spectrometers, detectors, and holographic optical components have uplifted Raman spectroscopy as an effective device for a variety of different applications including fundamental chemical and material research, medical diagnostics, bio-science, in-situ process monitoring and planetary investigations. Undoubtedly, mathematical data analysis has been playing a vital role to speed up the migration of Raman spectroscopy to explore different applications. It supports researchers to customize spectral interpretation and overcome the limitations of the physical components in the Raman instrument. However, large, and complex datasets, interferences from instrumentation noise and sample properties which mask the true features of samples still make Raman spectroscopy as a challenging tool. Deep learning is a powerful machine learning strategy to build exploratory and predictive models from large raw datasets and has gained more attention in chemical research over recent years. This chapter demonstrates the application of deep learning techniques for Raman signal-extraction, feature-learning and modelling complex relationships as a support to researchers to overcome the challenges in Raman based chemical analysis.
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