eCrystals Federation: Open Repositories for global Open Science Dr Liz Lyon, UKOLN, University of Bath, UK Dr Simon Coles, University of Southampton, UK DRIVER Summit, Gottingen, January 2008 This work is licensed under a Creative Commons Licence Attribution-ShareAlike 3.0 http://creativecommons.org/licenses/by-sa/3.0/ Federation

Open Science Millennials as native data scientists Social networks for scientists Second Life: virtual worlds Community repositories for data Tagging and sharing workflows Open Notebook Science (ONS)

Big versus Small Science “Data from experiments conducted as recently as six months ago might be suddenly deemed important, but those researchers may never find those numbers – or if they did might not know what those numbers meant” “Lost in some research assistant’s computer, the data are often irretrievable or an undecipherable string of digits” “To vet experiments, correct errors, or find new breakthroughs, scientists desperately need better ways to store and retrieve research data” “Data from Big Science is … easier to handle, understand and archive. Small Science is horribly heterogeneous and far more vast. In time Small Science will generate 2-3 times more data than Big Science.” ‘Lost in a Sea of Science Data’ S.Carlson, The Chronicle of Higher Education (23/06/2006) 3

Blogs / social networks wikis Blogs / social networks Repository networks Harvest Open “Publication” Aggregators

eBank Project – building the eCrystals Data Repository Started Sept 2003 3 Phases development UKOLN-led interdisciplinary team eBank Project – building the eCrystals Data Repository ePrints platform @ Southampton Institutional Repository exemplar Embedded in workflow http://ecrystals.chem.soton.ac.uk 5

Repository Foundations Learned society + subject repository support Using simple Dublin Core Crystal structure Title (Systematic IUPAC Name) Authors Affiliation Creation Date Additional chemical information through Qualified Dublin Core Empirical formula International Chemical Identifier (InChI) Compound Class & Keywords Specifies which ‘datasets’ are present in an entry Application Profile http://www.ukoln.ac.uk/projects/ebank-uk/schemas/ DOI links http://dx.doi.org/10.1594/ecrystals.chem.soton.ac.uk/145 Rights & Citation http://ecrystals.chem.soton.ac.uk/rights.html 6

Curate Preserve Standards Funder Data centres / aggregator services Advisory Scientist CreateDeposit Scientist IR Federation Curate Preserve Standards Policy AdvocacyTraining Harvest Collaborate Share Link Discover Re-use Link eCrystals Federation Data Deposit Model (based on model in Dealing with Data Report UKOLN 2007) Publishers User Link

Federation interoperability & linking services Roll-out in 2 phases led by University of Southampton Universities Sydney, Glasgow, Newcastle with eprints.org platform Version 3.0 Universities Cambridge, STFC, ReciprocalNet, ARCHER with other platforms Establish Federation policies, application profile, mappings Bi-directional links with derived articles in “publisher repositories”, IUCr, Royal Society of Chemistry (RSC), Chemistry Central StOReLink project proposal - Test linking options: StORe middleware and CLADDIER OAI-ORE Testbed Project PROSPECT – sharing & integrating ontologies eChemistry project

Laboratory practice & workflow Community standard CIF Mixed lab practice – central service facility versus single “staff crystallographer” in department Achieve end-to-end workflow Challenge of instrument manufacturers with proprietary formats “Repository Lite” for smaller lab operations? X-ray diffractometers 9

eBank-UK Phase 3 Curation & Preservation Study http://www.ukoln.ac.uk/projects/ebank-uk/curation/ Examined four main areas Audit and certification (TRAC, DRAMBORA, NESTOR, ISO International repository audit and certification BOF Group) The Open Archival Information System (OAIS) and Representation Information (RI) eBank-UK application profile and preservation metadata ePrints.org repository platform Recommendations: Self-assessment using DRAMBORA Consider Representation Information in wider context Develop preservation strategy Capture preservation metadata - PREMIS

eCrystals Federation preservation & sustainability Business models? Alignment with experimental services Hosting service Validation service Data repositories Use DRAMBORA Interactive Add PREMIS preservation metadata Populate RRoRI with eCrystals representation information Examine repository platform conformance to OAIS Ref Model Survey partner preservation policies

Questions? Slides will be available at : http://wiki.ecrystals.chem.soton.ac.uk/index.php http://www.ukoln.ac.uk/ukoln/staff/e.j.lyon/presentations.html This work is licensed under a Creative Commons Licence Attribution-ShareAlike 3.0 http://creativecommons.org/licenses/by-sa/3.0/ Federation 12