Automated Batch Distillation Process Simulation for a Large Hybrid Dataset for Deep Anomaly Detection

Abstract:Anomaly detection (AD) in chemical processes based on deep learning offers significant opportunities but requires large, diverse, and well-annotated training datasets that are rarely available from industrial operations. In a recent work, we introduced a large, fully annotated experimental dataset for batch distillation under normal and anomalous operating conditions. In the present study, we augment this dataset with a corresponding simulation dataset, creating a novel hybrid dataset. The simulation data is generated in an automated workflow with a novel Python-based process simulator that employs a tailored index-reduction strategy for the underlying differential-algebraic equations. Leveraging the rich metadata and structured anomaly annotations of the experimental database, experimental records are automatically translated into simulation scenarios. After calibration to a single reference experiment, the dynamics of the other experiments are well predicted. This enabled the fully automated, consistent generation of time-series data for a large number of experimental runs, covering both normal operation and a wide range of actuator- and control-related anomalies. The resulting hybrid dataset is released openly. From a process simulation perspective, this work demonstrates the automated, consistent simulation of large-scale experimental campaigns, using batch distillation as an example. From a data-driven AD perspective, the hybrid dataset provides a unique basis for simulation-to-experiment style transfer, the generation of pseudo-experimental data, and future research on deep AD methods in chemical process monitoring.

Machine Learning (cs.LG)

arXiv:2604.09166 [cs.LG]

(or arXiv:2604.09166v3 [cs.LG] for this version)

https://doi.org/10.48550/arXiv.2604.09166 Focus to learn more arXiv-issued DOI via DataCite

Comput. Chem. Eng. 215 (2026) 109827

https://doi.org/10.1016/j.compchemeng.2026.109827 Focus to learn more DOI(s) linking to related resources

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