Python based data analytics - Spectroscopic Trend Mapping and Data-Driven Insights for rapid screening of Single-Atom Catalysts

Single-atom materials have emerged as a promising class of atomically precise systems whose catalytic and electronic properties are strongly governed by surface and interface interactions. Among the available characterization techniques, X-ray Photoelectron Spectroscopy (XPS) remains one of the most widely employed methods for probing the electronic environment of such materials. However, conventional XPS interpretation workflows often require extensive manual analysis, making rapid screening across multiple synthesis conditions time-intensive. In this work, a Python-assisted XPS analysis workflow is developed for the rapid first-step screening of single-atom materials deposited on oxide supports. The approach focuses on systematically tracking shifts in the binding energy positions of support-related elements (such as Ti and O in TiO₂-supported systems) together with deposited atomic species including Cu, Fe, Ir, and Co. In addition to core-level analysis, particular emphasis is placed on investigating the valence band maximum (VBM) region, where subtle tailing features and split-like valence characteristics can provide insight into surface electronic structure evolution. The workflow enables comparative mapping of spectral shifts between bare support materials and atomically modified systems under varying deposition and processing conditions. By correlating trends in core-level peak shifts and VBM positions, the framework offers rapid insight into surface/interface interactions, charge redistribution behaviour, and possible emergence of metallic characteristics. In particular, VBM cutoff positions approaching the Fermi level can serve as an indicator of bulk-like metallic behaviour, enabling early-stage identification of systems less likely to retain atomically dispersed characteristics. Overall, this approach provides a practical and time-efficient platform for narrowing down effective synthesis parameters, accelerating preliminary material screening, and guiding subsequent stages of catalyst and interface design.