An adsorption isotherm identification method based on CNN-LSTM neural network.

Context: The morphology of adsorption isotherms embodies a wealth of information regarding various adsorption mechanisms, rendering the classification and identification methodologies predicated on the shape of adsorption isotherms indispensably crucial. While research on classification techniques has been extensively developed, traditional methods of adsorption isotherm identification grapple with inefficiencies and a high margin of error. Neural network-based methodologies for adsorption isotherm identification serve as a countermeasure to these shortcomings, as they facilitate swift online identification while delivering precise results. In this paper, we deploy a hybrid of convolutional neural networks (CNN) and long short-term memory (LSTM) networks for the identification of adsorption isotherms. Extensive theoretical adsorption isotherms are generated via adsorption equations, forming a comprehensive training database, thereby circumventing the need for time-consuming and costly repetitive experiments. The F1-score, receiver operating characteristic (ROC) curves, and area under the ROC curve (AUC) are introduced as criteria to evaluate the identification performance and generalization ability of the model during the testing phase. The results highlight the model's superlative performance in the task of adsorption isotherm identification, with accuracy rates of 100% in both the training and validation sets. The mean F1-score obtained from the testing set reached 0.8885, with both macro-average and micro-average AUC exceeding 0.95.

Method: PyCharm was employed as an experimental and testing platform, with Python 3.9 serving as the programming language. TensorFlow 2.11.0 and Keras 2.10.0 were harnessed for the training and testing of CNN-LSTM, while numpy 1.21.5 and scipy 1.81 were utilized for the creation of training and validation datasets.