PSDI Updates: September 2023

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Sep 25, 2023

Webinar: Catalysis data capture | Webinar: FAIR Biomolecular Simulation data | Events of interest | Get in contact

Webinar: Catalysis data capture

We have several upcoming webinars in our series. You can register now for our next two webinars and keep an eye out for our future scheduled talks!

Experimental Data Capture: producing publish ready data from processing and analysis processes, example with XAS data processing. 3rd October 2023 – 2pm

On the 3rd October we have the next webinar of our series focusing on pathfinder activities! Register now for this webinar in which we hear from Abraham Nieva de la Hidalga about experimental data capture in catalysis.

Abstract: In this seminar we will demonstrate 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.

At the end of this seminar, you will be able to practice with your actual data using the resources presented (Jupyter notebooks). Additionally, we invite the community to provide ideas for improvements of the tools and for supplying ideas for further development.

Find out more about this webinar on our website: and you can register for this webinar directly through zoom:



Webinar: FAIR Biomolecular Simulation data

FAIR Data for the Biomolecular Simulation Community
18th October 2023 – 2pm

Abstract: The biomolecular simulation community produces vast amounts of data to study complex biological systems at atomic scales. Yet, how we store, share, and reuse our data is not well defined. One problem is that our simulation pipelines are difficult to replicate without detailed descriptions of each step. Another problem is the data files we produce can often be too large to store on the national compute facilities, which most of this data is produced on. In this webinar we present possible solutions to address these two problems; firstly, a software tool to record data provenance towards FAIR compliant formats, and the other an online data repository to store and share this data.

For reproducible data, we utilise the powerful AiiDA Python infrastructure to develop our aiida-gromacs plugin, for tracking all inputs and outputs from simulation protocols performed with the GROMACS MD engine. We show how aiida-gromacs can be used with minimal changes to how researchers already work, to allow for easy adoption of provenance tools within our community.

To address the findable and accessible components of FAIR compliancy, we also briefly present our prototype data infrastructure. Our aim is to allow researchers to directly upload data produced via aiida-gromacs onto our database for easy access, querying and visualisation of simulation data/metadata online.

We encourage the biomolecular simulation community to try aiida-gromacs, we have installation guides and tutorials available online. Please have a go, contribute, and provide us with feedback for improving aiida-gromacs!

Find out more about this webinar on our website: and you can register for this webinar directly through zoom:




Events of interest

You might find the below meeting of interest to you and your networks!

Data Digitalisation and AI – what can digital do for me?
18th October 2023, SCI London

Description: We are currently living in a digital era where technology has become an integral part of our society. It has transformed numerous industries and is now essential for most organisations. Digital technologies provide opportunities for increased productivity, improved quality, enhanced consistency, greater flexibility, and increased innovation. The rapid advancement of computational power has made digital technologies in chemistry highly compelling for both academia and industry. Navigating the multitude of options for applying digital techniques to your company can be challenging. SCI is setting up a community where you can learn from those who have already started that journey. The community will be managed by a committee of practitioners and run for the benefit of all. Join us for this launch event, which will focus on case studies showcasing the successes, challenges, and opportunities that arise from implementing digital solutions in various industry settings. To make the most of in-person meeting opportunities, facilitate discussions, and promote networking, this event will follow a unique format. The agenda will include two keynote talks, one in the morning and another after lunch. In between, there will be a series of speakers summarising their pre-recorded video talks in just 5 minutes. These videos will be made available prior to the meeting. Following these short talks, there will be a discussion panel where participants can delve into the material and explore its implications for the chemicals sector.

Attendees: Attendance at this event is welcomed from scientists and engineers in industry and academia with experience in developing and implementing digital solutions, as well as researchers and technology directors with an interest in leveraging new technologies to increase productivity in their organisation.



Get in contact

If you have an event that you think might be of interest to us, please get in contact with us via social media – @PSDI_UK on X (twitter), search PSDI on LinkedIn or through our website contact page.