A deep learning model designed for Raman spectroscopy with a novel hyperparameter optimization method

Abstract

Raman spectroscopy is a spectroscopic technique typically used to determine vibrational modes of molecules and is commonly used in chemistry to provide a structural fingerprint by which molecules can be identified. With the help of deep learning, Raman spectroscopy can be analyzed more efficiently and thus provide more accurate molecular information. However, no general neural network is designed for one-dimensional Raman spectral data so far. Furthermore, different combinations of hyperparameters of neural networks lead to results with significant differences, so the optimization of hyperparameters is a crucial issue in deep learning modeling. In this work, we propose a deep learning model designed for Raman spectral data and a hyperparameter optimization method to achieve its best performance, i.e., a method based on the simulated annealing algorithm to optimize the hyperparameters of the model. The proposed model and optimization method have been fully validated in a glioma Raman spectroscopy dataset. Compared with other published methods including linear regression, support vector regression, long short-term memory, VGG and ResNet, the mean squared error is reduced by 0.1557 while the coefficient determination is increased by 0.1195 on average.

Keywords: Deep learning; Hyperparameter optimization; Raman spectroscopy.