The Galaxy platform: Applications to catalysis workflows

In this talk, we are presenting results connected to the development of an instance of the Galaxy platform ( https://materialsgalaxy.stfc.ac.uk/ ) that hosts Galaxy tools associated with the processing of computational workflows related to catalysis research.  The workflows studied in this case are used for processing X-ray absorption spectroscopy (XAS) data, which is obtained at the Diamond Light Source ( https://www.diamond.ac.uk/ ) at the Harwell Science and Innovation Campus in the UK.  This XAS data is associated with catalysis experiments, and the workflows that we have developed comprise a variety of data types and processing software.  This Galaxy instance is being developed to improve the accessibility of software tools for interpreting results from XAS experiments to members of the catalysis community. For instance, we analysed the normalisation of raw XAS data and the post-processing of that data to perform an analysis of the Extended X-ray Absorption Fine Structure (EXAFS) of particular experimental samples. The normalization of the raw XAS data is currently done with the software tools DAWN[i] and ATHENA[ii], whereas the analysis of EXAFS is currently performed with the ARTEMIS[iii] software, which relies on simulations performed by the FEFF[iv] software.  The aim of this work is to simplify and streamline the workflow used for all of these processes by creating Galaxy tools associated with the DAWN, ATHENA, ARTEMIS and FEFF software tools. These can be all linked in a Galaxy workflow that can be easily reproduced and subsequently used to study a different sample. The work presented here is part of the two scientific initiatives:   The European project EuroScienceGateway ( https://galaxyproject.org/projects/esg/ ), whose aim is to leverage European compute infrastructures for data-intensive research guided by FAIR principles.   The UK’s Physical Sciences Data Infrastructure (PSDI) project ( https://www.psdi.ac.uk/ ), which aims to accelerate research in the physical sciences by providing a data infrastructure that builds upon the various data systems [i] https://diamondlightsource.atlassian.net/wiki/spaces/DT/overview?homepageId=1378471 [ii] https://bruceravel.github.io/demeter/documents/Athena/index.html [iii] https://bruceravel.github.io/demeter/documents/Artemis/index.html [iv] https://feff.phys.washington.edu/feffproject-feff.html