1. I2S2 - Infrastructure for Integration in Structural Sciences Information Model Development Workshop RAL 11 th February 2010 http://www.ukoln.ac.uk/projects/I2S2/

2. I2S2: Project Overview Identify requirements for a data-driven research infrastructure in the Structural Sciences Understand localised data management practices Understand large centralised facilities data management infrastructure Organisational Scale Discipline Data Lifecycle Conceive Research Propose Analyse Publish Curate Reuse Chemistry Physics Materials Earth Sciences Life Sciences Medical Engineering Technology Lone Researcher Research Group Department Mid-range Service Central Facility Increased efficiency through effective cross-institutional data management

3. I2S2: Institutional Context University of Cambridge –lone researcher scenario –data sharing with colleagues via email –Little or no infrastructure –data received from ISIS is currently stored on laptop or WebDAV server –management of intermediate and derived data (intra & inter institution) a major issue EPSRC National Crystallography Service –service provision function –operates across institutions –moderate infrastructure –raw data generated in-house is stored at ATLAS –Local / institutional repository for intermediate and derived data Diamond & ISIS Central Facilities –operates on behalf of multiple institutions (community) –established, formulaic & bespoke processes for experiments –large infrastructure engineered to manage raw data –derived data taken off site on laptops / removable drives –results data independently worked up and published Bridging the gap between raw and derived data

4. Methodology Mapping across organisational infrastructures Proposals Once awarded beamtime at ISIS, an entry will be created in ICAT that describes your proposed experiment. Experiment Data collected from your experiment will be indexed by ICAT (with additional experimental conditions) and made available to your experimental team Analysed Data You will have the capability to upload any desired analysed data and associate it with your experiments. Publication Using ICAT you will also be able to associate publications to your experiment and even reference data from your publications. B-lactoglobulin protein interfacial structure Example ISIS Proposal GEM – High intensity, high resolution neutron diffractometer H2-(zeolite) vibrational frequencies vs polarising potential of cations Home Institution Central Facility

5. Methodology An established starting platform http://code.google.com/p/icatproject/ Investigation PublicationKeywordTopic Sample Sample Parameter Dataset Dataset Parameter Datafile Datafile Parameter Investigator Related Datafile Parameter Authorisatio n Core Metadata model forms the information model for ICAT. Designed to describe facilities based experiments in Structural Science. Forms the basis for extension: - To laboratory based science - To secondary analysis data - To preservation information - To publication data Covering the scientists research lifecycle as well as the facilities. Basis of I2S2 integrated information model

6. I2S2: Research Challenges Research teams capture, manage, discuss and disseminate their data in relative isolation with highly fragmented data infrastructures and poorly integrated software applications Conventional systems of publication lead to insufficient information on provenance of results and irreproducible experiments The processes for recognition lead to a lack of inclination and incentive to share or make all the supporting information for a study publicly available A low awareness of data curation and preservation issues leads to data loss and reduced productivity Scale and complexity: from small lab equipment through institutional installations to large scale facilities such as the DLS and ISIS at STFC Inter-disciplinary: research across domain boundaries Data lifecycle: time-factored data flows and data transformations

7. I2S2: Objectives & Deliverables Objectives: Broadly: development of pilot data management infrastructure solutions which bridge discipline, laboratory and institutional boundaries Specifically, development of data practices across the research data lifecycle: –A framework for data management, deployable across Structural Sciences –Explore a range of data acquisition techniques at different scales (complexity, volume, definition) –Advocate recognition in the community for sharing data to encourage reuse –Facilitate access to data underpinning publications with higher levels of verification, resulting in higher quality research –Support long-term preservation assuring future discovery of results Deliverables (in addition to project reporting): D1.1 Requirements Report D1.2 Two Use Cases D2.1 Extended Cost Model based on KRDS2 D2.2 Cost Analysis Phase 1 D3.1 Integrated Information Model D3.2 Pilot Implementation Plan D3.3a Pilot One: Scale and Complexity (Chemistry) D3.3b Pilot Two: Inter-disciplinary (Earth Science) D4.1 Cost Analysis Phase 2 D4.2 Benefits report and business model D5.1 Advocacy and Training materials D5.2 Two Workshops (disciplinary; RDMF) D6.3 Evaluation report D6.4 Sustainability recommendations

8. I2S2: Measuring success & Future Implementation of key aspects of the project to bridge the chasm between large scale facilities and the lab bench –Integrated Information Model based on the Core Scientific Metadata Schema and the DCC Digital Curation Lifecycle Model –Development of use cases and inter-disciplinary Pilots –Before and after cost-benefit analysis –Advocacy and training materials In 18 months time … Realised the potential to streamline the working processes of structural scientists across domains and organisations