Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy.

Abstract

In catalysis research, the amount of microscopy data acquired when imaging dynamic processes is often too much for nonautomated quantitative analysis. Developing machine learned segmentation models is challenged by the requirement of high-quality annotated training data. We thus substitute expert-annotated data with a physics-based sequential synthetic data model. We study environmental scanning electron microscopy (ESEM) data collected from isopropanol oxidation to acetone over cobalt oxide as an example. Upon applying a temperature program during the reaction a phase transition occurs, reducing the catalyst selectivity toward acetone. This is accompanied on the micrometer ESEM scale by the formation of cracks between the pores of the catalyst surface. We aim to generate synthetic data to train a neural network capable of semantic segmentation (pixel-wise labeling) of this ESEM data. This analysis will lead to insights into this phase transition. To generate synthetic data that approximates this transition, our algorithm composes the ESEM images of the room-temperature catalyst with dynamically evolving synthetic cracks satisfying physical construction principles, gathered from qualitative knowledge accessible in the ESEM data. We mimic the surface crack growth propagation along surface paths, avoiding close vicinity to nearby pores. This physics-based approach results in a lowered rate of false positives compared to a random approach.