The Galaxy Platform: Applications to Catalysis Workflows

The Physical Sciences Data Infrastructure (PSDI) project aims to accelerate research in the physical sciences by providing a data infrastructure that builds upon the various data systems researchers currently use.

In this poster, we  are presenting some results associated to the use of the Galaxy platform (https://galaxyproject.org/ ) for processing computational workflows associated to catalysis research.  The workflows studied in this case are used for processing X-ray absorption spectroscopy (XAS) data associated to catalysis experiments, and comprise a variety of data types and processing software.

We analysed the normalisation of raw XAS data -as obtained from the Diamond beamlines at the Rutherford Appleton Laboratory in the UK-   and the processing of that data to perform an analysis of the Extended X-ray Absorption Fine Structure (EXAFS) of a particular experimental sample.

The normalization of the raw XAS data is currently done with the software tools DAWN and ATHENA, whereas the analysis of EXAFS is currently performed with the ARTEMIS software, which relies on simulations performed by the FEFF 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 DAW, ATHENA, ARTEMIS and FEFF software tools, which can be all linked in a Galaxy workflow that can be subsequently used to study a different sample.

In this example, we focused on EXAFS data for Iron Sulphide (FeS₂).

https://diamondlightsource.atlassian.net/wiki/spaces/DT/overview?homepageId=1378471

https://bruceravel.github.io/demeter/documents/Athena/index.html

https://bruceravel.github.io/demeter/documents/Artemis/index.html

https://feff.phys.washington.edu/feffproject-feff.html