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Data Capture in Catalysis

This webinar demonstrates techniques for creating FAIR digital objects.

About the Webinar​

Welcome to the Physical Sciences Data Infrastructure (PSDI) webinar series. This webinar series is designed to communicate the PSDI work to a wider audience!

The subject of this webinar, held on 3rd October 2023 is experimental data capture in catalysis research. This is the focus of the Experimental Data Capture Pathfinder led by Abraham Nieva de la Hidalga.

In this webinar we demonstrated two techniques for processing and analysing data that generate the required metadata to create FAIR digital objects. These objects can then be published as supporting information for the results obtained. This approach requires minimum intervention from the researcher performing the processing and analysis tasks. Consequently, these methods are ideal for improving the practices of publishing data, facilitate reproducibility of results, and support greater reuse of published data.

The two proposed techniques are based on the use of the X-Ray Larch Python Library. The first technique uses Jupyter notebooks and MLProvLab. This approach is suitable for small scale spectra analysis, this is processing and analysis of a small number of XAS readings being studied. The second technique leverages Galaxy tools and workflows. This approach is suitable for large scale spectra analysis, which encompasses processing and analysis of large numbers of XAS readings, such as those resulting from in situ and operando experiments.

Both techniques produce the metadata required for reproducing the results, including data used, parameters set at each stage, sequence of operations and mapping between inputs and outputs. We discuss the benefits of these type of tools such as, less work in documenting supporting data by producing publishing ready data objects, comparison of results when varying parameters and exploratory testing of different parameter combinations.

Watch the recording​

You can watch this recording via our You Tube channel.

What to do next​

Related links:

  • Galaxy Training
  • Elixir TeSS: extensive training materials with a focus on computation in the life sciences, but many courses are also relevant for the physical sciences community.
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