This webinar continues our look at our pathfinder activities in the current phase. The subject of this webinar is experimental data capture in catalysis research. This is the focus of Pathfinder 1 which is led by Abraham Nieva de la Hidalga. The recording of this webinar is now available on Youtube. Experimental Data Capture: producing publish ready data from processing and analysis processes, example with XAS data processing. 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. 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 […]
PSDI is so much more than a Digital Infrastructure. It’s also about building and connecting with our community. PSDI runs webinars, workshops, community townhalls and training events, we invite you to attend have a look at our upcoming events, look at our past events or check out our event recordings.
Events
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This webinar continues our look at our pathfinder activities in the current phase. The subject of this webinar is pathfinder 4 which focuses on process orchestration in Biomolecular Simulation. This webinar will be presented by James Gebbie and Jas Kalayan. The recording of this webinar is now available on Youtube. FAIR Data for the Biomolecular Simulation Community 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 […]
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