Characteristic gas detection can be an efficient way to predict the degree of thermal runaway of a lithium battery. In this work, a sensor array consisting of three commercial MOS sensors was employed to discriminate between three target gases, CO, H2 and a mixture of the two, which are characteristic gases released during the thermal runaway of lithium batteries. In this work, an integrated model that makes the classification stage results one of the feature inputs for the concentration regression stage was employed, successfully reducing the RMSE of the concentration regression results. In addition, we also explored the influence of the selection of the response time length on the classification and regression tasks, achieving the best results in a short time through the optimum algorithm. To assess the impact of time duration sensor data on the results, we selected four time windows of different length and extracted the corresponding sensor response data for subsequent processing. Initially, principal component analysis (PCA) was used to visualise the clustering of the three target gas samples at room temperature, providing a preliminary data analysis. For the classification phase, we chose three classification algorithms—MLP (Multilayer Perceptron), ELM (Extreme Learning Machine), and SVM (Support Vector Machine)—and performed a comprehensive comparison of their classification and generalisation abilities using grid search for hyperparameter optimisation and five-fold cross-validation. The results demonstrated that MLP achieved 99.23% classification accuracy during the 20 s response period. In the concentration regression phase, we combined the classification results with the raw features to create a new feature set, which was then input into a multi-output MLP regression model. The root mean square error (RMSE) employing the new feature set was used to measure the prediction error. Ultimately, the findings showed that the input of combined features significantly reduced the regression error for the mixed gas.
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