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Chemistry

Physical scientists to unleash potential of data science in new National Research Facility

Published: 9 November 2018
the PSDS will make use of open data
PSDS will make use of open data to bring a wide range of scientific resources to academic research

Researchers in physical sciences will integrate new data science approaches to topics ranging from archaeology to astrophysics in a new National Research Facility at the University of Southampton.

The Physical Sciences Data-science Service (PSDS) will provide a single place where existing databases and open data sources can be stored and searched in a unified way, while also opening avenues for scientists to perform machine learning and artificial intelligence techniques across the data.

Southampton’s School of Chemistry and the Scientific Computing Department (SCD) at the Science and Technology Facilities Council (STFC) have been awarded a research grant of £3m to run the facility, which will become operational from 1st January 2019.

The new facility will build on the current National Chemical Database Service (NCDS) and work closely with service provider the Royal Society of Chemistry (RSC) to ensure continuity for users during the transition.

Professor Gill Reid, Head of the School of Chemistry, said: “I am delighted that Southampton and STFC have been awarded this grant. The new facility will maximise the value of the existing experimental data, making it more readily accessible and therefore advancing important new research.”

As well as widening the NCDS to cover more areas of science, the PSDS will make use of open data to bring a wide range of scientific resources to academic research. It will draw on data from different research areas, fostering a new kind of collaborative working so that new science can be conducted faster. For example, a chemist simulating new materials will be able to access data about the constituents and the potential interactions between them knowing the full source of the data and with a good understanding of any uncertainties.

By providing access to many data sources together in one place, the PSDS will reduce the need to search over different databases and enable the physical sciences to move up a gear through the introduction of data science; rather than just accessing results data, users will be able to ask complex scientific queries and run artificial intelligence algorithms to obtain meaningful insights from the data.

Professor Bashir Al-Hashimi, Dean of Faculty, Engineering and Physical Sciences, said: “This announcement is excellent news for the University and the UK physical sciences community and represents a timely opportunity to harness existing synergies in relation to exploring data science and open data possibilities across other scientific disciplines, working closely with project partners.”

The PSDS facility will be the second National Research Facility provided by the School of Chemistry. It has also run the National Crystallography Service since 1998, providing data collection and crystal structure analysis for the UK chemistry community. Both of these services are directed by Professor Simon Coles.

Dr Brian Matthews and Dr Juan Bicarregui will lead the team at STFC’s SCD, hosting and managing the PSDS facility. As one of the largest centres in scientific computing services in the UK, SCD has extensive expertise and experience in providing support to several National Facilities and their users, including the ISIS Neutron and Muon Source, and the Diamond Light Source, both major centres for physical science research.

Professor Coles and Professor Jeremy Frey from University of Southampton are now looking to engage with scientific communities to demonstrate how the facility can transform the way in which they carry out their research and accelerate the time to discovery. Further, Drs Bicarregui and Matthews are looking at how to deliver the service within the open data infrastructure for research that is emerging in the UK and across the world.

Professor Robert McGreevy, Director of STFC’s ISIS Neutron and Muon Source, said: “STFC National Facilities – ISIS, Diamond and the Central Laser Facility – are major producers of physical science data so we have a strong interest in data management and effective downstream utilisation. We welcome this opportunity to work closer with PSDS and link ‘our’ data to ‘theirs’.”

Richard Kidd, of the Royal Society of Chemistry, said: “We congratulate the new PSDS on their award and look forward to working closely with the new service – initially to ensure a seamless transition from the NCDS to the PSDS, and then to contribute to improving chemical data handling and reuse.”

The grant has been provided by the Engineering and Physical Sciences Research Council (EPSRC), the UK's main agency for funding research in engineering and the physical sciences. Both EPSRC and STFC are part of UK Research and Innovation, www.ukri.org.

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