Deep learning for vibrational spectral analysis: Recent progress and a practical guide

• Published in: Analytica chimica acta Vol. 1081; pp. 6 - 17
• Main Authors: Yang, Jie, Xu, Jinfan, Zhang, Xiaolei, Wu, Chiyu, Lin, Tao, Ying, Yibin
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 12-11-2019
• Subjects: Analysis; Artificial intelligence; Chemometrics; Convolutional neural network; Deep learning; Spectroscopy; Deep learning; Spectroscopy; Artificial intelligence; Convolutional neural network; Analysis; Chemometrics
• ISSN: 0003-2670; 1873-4324
• DOI: 10.1016/j.aca.2019.06.012

The development of chemometrics aims to provide an effective analysis approach for data generated by advanced analytical instruments. The success of existing analytical approaches in spectral analysis still relies on preprocessing and feature selection techniques to remove signal artifacts based on prior experiences. Data-driven deep learning analysis has been developed and successfully applied in many domains in the last few years. How to integrate deep learning with spectral analysis received increased attention for chemometrics. Approximately 20 recently published studies demonstrate that deep neural networks can learn critical patterns from raw spectra, which significantly reduces the demand for feature engineering. The composition of multiple processing layers improves the fitting and feature extraction capability and makes them applicable to various analytical tasks. This advance offers a new solution for chemometrics toward resolving challenges related to spectral data with rapidly increased sample numbers from various sources. We further provide a practical guide to the development of a deep convolutional neural network-based analytical workflow. The design of the network structure, tuning the hyperparameters in the training process, and repeatability of results is mainly discussed. Future studies are needed on interpretability and repeatability of the deep learning approach in spectral analysis.
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•Summarize the challenges of existing chemometric methods in spectral analysis.•Review the research progress on deep learning-based spectral analysis.•Provide a practical guide on deep learning approach in spectral analysis.