BMC Bioinformatics (Oct 2023)
Raman spectroscopy-based prediction of ofloxacin concentration in solution using a novel loss function and an improved GA-CNN model
Abstract
Abstract Background A Raman spectroscopy method can quickly and accurately measure the concentration of ofloxacin in solution. This method has the advantages of accuracy and rapidity over traditional detection methods. However, the manual analysis methods for the collected Raman spectral data often ignore the nonlinear characteristics of the data and cannot accurately predict the concentration of the target sample. Methods To address this drawback, this paper proposes a novel kernel-Huber loss function that combines the Huber loss function with the Gaussian kernel function. This function is used with an improved genetic algorithm-convolutional neural network (GA-CNN) to model and predict the Raman spectral data of different concentrations of ofloxacin in solution. In addition, the paper introduces recurrent neural networks (RNN), long short-term memory (LSTM), bidirectional long short-term memory (BiLSTM) and gated recurrent units (GRU) models to conduct multiple experiments and use root mean square error (RMSE) and residual predictive deviation (RPD) as evaluation metrics. Results The proposed method achieved an $$R^2$$ R 2 of 0.9989 on the test set data and improved by 3% over the traditional CNN. Multiple experiments were also conducted using RNN, LSTM, BiLSTM, and GRU models and evaluated their performance using RMSE, RPD, and other metrics. The results showed that the proposed method consistently outperformed these models. Conclusions This paper demonstrates the effectiveness of the proposed method for predicting the concentration of ofloxacin in solution based on Raman spectral data, in addition to discussing the advantages and limitations of the proposed method, and the study proposes a solution to the problem of deep learning methods for Raman spectral concentration prediction.
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