Additionally, the workflow includes post-processing tools for summarizing simulations and removing unnecessary files. It offers visualization and analysis tools for enhanced usability. A high-level overview of this workflow is illustrated in Figure . Implemented with Bash and Python, the software repository, including statistical analysis code, is archived on Zenodo . Computations were conducted on the metacentrum HPC cluster (MetaCloud; ). Dataset The RECETOX Exposome HR-[EI+]-MS library was used as data source. The library contains 56 distinct chemical classes, covering molecules ranging from 12 to 80 atoms, representing a diverse range of compounds in terms of both size and elemental composition 1 (Table ). Isotopically labeled analytes were removed from the library as those are not handled by QCxMS, leaving 367 structures.