When: 10 – 11 June 2021
The UK Catalysis Hub and the Scientific Computing Department of the Science and Technology Facilities Council invite you to participate in the [virtual] workshop on research data management for Catalysis Science which we are organising.
The analysis of the UK Catalysis Hub publications and their associated data objects found that the rate of the publications that include some form of data has increased. However, the types of data published varies considerably and alignment to FAIR data principles is in very early stages. This workshop aims at presenting the specific steps which researchers at every stage in their careers can take to address the challenges and opportunities for scientific data management (e.g. preservation, curation, publishing, and reuse). By participating on this workshop, you will be able to identify the required practices for effectively managing data, the platforms and frameworks supporting data publishing, refer to emerging data management practices, and understand the innovative research paths made possible by open data publishing.
Although the focus of the workshop is oriented towards Catalysis Research data, students, and researchers from other areas can benefit from the general guidelines for good practice in research data management.
The Workshop consists of four sessions: (1) Introduction to Data Management, (2) Platforms and tools for data management, (3) UKCH data management in practice, and (4) Uses of published data.
- Introduction to Data Management: Explain the needs for data management in general, describe the FAIR data principles, present the UKCH DMP proposal.
- Platforms and tools for data management: Existing tools and platforms which facilitate data management.
- UKCH data management in practice: Experiences of UKCH colleagues in scientific data management, particularly publishing of datasets.
- Uses of published data: Showcase the current and future applications of shared data.
The sessions are programmed to last 1.5 Hours and they are divided in four parts: Introduction [5 minutes] Topic presentations (3-4 ten-minute presentations) [40 minutes], Panel discussion (discussion between panellists of relevant issues) [20 minutes], Interaction with attending community (Q/A session) [20 minutes].
Bruce Ravel (NIST–BNL)
Abraham Nieva de la Hidalga (UKCH/CU)
Abigail McBirnie (SCD-STFC)
Ian Clark (CLF)
Ian Bruno (CCDC)
Stuart Chalk (NFU)
Alejandra Gonzalez Beltran (SCD-STFC)
Brian Mathews (SCD-STFC)
Joris W. Thybaut (Ghent U)
Pedro S. F. Mendes (Ghent U)
Silvia da Graça Ramos (DLS)
Andrew Beale (UCL/Finden)
Day 1 – 10th June 2021
10:30 – 12:00 Introduction to Data Management
Dr Abigail McBirnie is an analyst and information specialist. She currently works in STFC’s Scientific Computing Department on the Horizon 2020 European Open Science Cloud (EOSC) Photon and Neutron Data Service (ExPaNDS) project. Within ExPaNDS, Abigail’s focus is on extending the adoption of the FAIR Principles within national Photon and Neutron Research Infrastructures (PaN RIs) through the development of a framework of best practice policies and guidelines aimed at enabling FAIR PaN data and services within the EOSC.
Dr Ian Bruno is Director of Data Initiatives at the Cambridge Crystallographic Data Centre which has been managing and curating scientific data for over 50 years. He has a BSc in Chemistry from Durham University, a PhD in Information Science from the University of Sheffield, and over 25 years’ experience in the world of chemistry and informatics. He actively participates in Research Data Alliance activities, contributes to data-related initiatives within IUPAC and is Secretary of the InChI Trust.
Dr Stuart Chalk teaches Modern Analytical Chemistry, Quantitative Analytical Chemistry, Senior Seminar, Chemometrics, Structure Elucidation, General Chemistry I, and Chemical Information Science at the University of North Florida. His current research is focused on the areas of chemical informatics, semantic chemistry, and scientific data models. He is the task group chair of the development of the IUPAC Web 2.0 Version of the Gold Book (Compendium of Chemical Terminology).
13:00 – 14:30 Platforms and tools for data management
Dr Alejandra Gonzalez-Beltran leads the Data and Software Engineering Group in the Scientific Computing Department at the Science and Technology Facilities Council, part of UK Research and Innovation. Alejandra’s work has revolved around developing models, methods, and software tools for data science and innovative scholarly communication with the aim of enabling Findable, Accessible, Interoperable and Reusable (FAIR) data, research reproducibility and aggregation of research results. The Data and Software Engineering Group mainly focuses on the design, development and support of high-quality FAIR software to support FAIR data management of the large-scale facilities at the Rutherford Appleton Laboratory, which include lasers, particle accelerators, neutron and muon sources.
Dr. Ian Clark works at the Central Laser Facility and is part of the Ultra team. Ian obtained his PhD in time-resolved infrared spectroscopy from the University of Nottingham in 1997 and joined the STFC in the same year. He has worked using the majority of the facility’s time-resolved techniques. Ian recently worked on developing a micro-bolometer array for focal spot size measurement of one or more infrared beams (doi:10.20944/preprints201912.0085.v1). This development is a great aid when it comes to the setup of time-resolved infrared and 2D-IR experiments saving many hours of time.
Dr. Silvia da Graça Ramos is a Software Engineer working on Data Management at the Diamond Light Source. Silvia’s job sees her working with several teams at the facility and Science and Technology Facilities Council to provide software support that helps the scientists get the most out of their data and experiments. She focuses on requirement analysis, development, and general support of the data archive across Diamond.
Day 2 – 11th June 2021
10:30 – 12:00 UKCH data management in practice
Prof. Andrew Beale is Professor of Inorganic Chemistry at UCL and Group Leader at the research complex at Harwell, Rutherford Appleton Laboratory and Chief Scientific Officer of Finden Ltd. He is also a Co-I and principal academic responsible for the Harwell activities of the EPSRC sponsored UK Catalysis Hub. Current research interests concern the study of functional materials used as catalysts and in energy storage with novel chemical imaging techniques using X-ray scattering and/or spectroscopic methods.
Dr Abraham Nieva de la Hidalga is a postdoctoral research associate in data management and software development at the UK Catalyisis Hub. He is currently contributing to the development of the Catalysis Data Infrastructure and the Catalysis Research Workbench. He has previously collaborated on the ICEDIG project (Horizon 2020), ENVRIplus project (Horizon 2020), e-sicence portal for bioengineering (UPPUE, Mexico, CONACYT), BioVeL (Cardiff University, FP7), Commius (The University of Manchester, FP7), SOA4ALL (The University of Manchester, FP7). His main research interest in the areas of software engineering, e-business, e-science, development patterns, and software product lines.
13:00 – 14:30 Uses of catalysis research data
Dr. Brian Matthews is currently head of the Data Science and Technology Group, in the Scientific Computing Department of the Science and Technology Facilities Council with 10 staff leading on a range of research and development projects in SCD, concentrating on advance management, engineering, curation and analysis of scientific data, working within European and other programmes.
Pedro S. F. Mendes, currently researcher at Ghent University (Belgium), has been active in the fields of heterogeneous catalysis and multi-scale modelling. His main research line aims at the understanding and rational design of heterogeneous catalysts based on fundamental models. These can range from pure reaction kinetics to coupling with reactor and/or process models, with tailored levels of complexity. He is also interested on the Open Science and DORA actions, among other initiatives aiming at transforming academia. During his PhD work (2013-2017) at University of Lisbon, Portugal, and IFP Energies Nouvelles, France, he studied hydroconversion catalysts based on zeolite mixtures, with a particular emphasis on bridging the gap between academic and industrial reaction conditions and their impact on the catalyst behaviour. His bachelor and master studies in Chemical Engineering at University of Lisbon (2007-2012) introduced him to the beauties of catalysis. He has been fortunate to encounter dedicated and brilliant people who have shaped his education and passion for science.
Dr. Bruce Ravel is the author of the widely used XAS data processing software (Athena, Artemis, Athena, Ephesus). He is a physicist in the Synchrotron Science Group in the Materials Measurement Division of the Materials Measurement Laboratory at The National Institute of Standards and Technology. His group is stationed at Brookhaven National Laboratory. He is the lead beamline scientist for BMM, an XAFS and XRD beamline at National Synchrotron Light Source-II.
Online Zoom Calls (Recorded for future reference)