JISC Joint Programmes Meeting 2005 eBank UK : linking research data, learning and scholarly communications. Dr Liz Lyon, UKOLN, University of Bath Dr Simon Coles, School of Chemistry, University of Southampton JISC Joint Programmes Meeting 2005

The wider context

Why create the e-Framework? The JISC strategic context Sarah Porter, 2005 JISC Joint Programmes Meeting 2005

JISC Information Environment architecture JISC-funded content providers institutional content providers external content providers authentication/authorisation (Athens) service registries provision brokers aggregators catalogues indexes metadata schema registries identifier services institutional profiling services OpenURL link servers media-specific portals institutional portals subject portals learning management systems fusion terminology services presentation end-user desktop/browser shared infrastructure © Andy Powell (UKOLN, University of Bath), 2005 This work is licensed under a Creative Commons License Attribution-ShareAlike 2.0 JISC Information Environment architecture

The scholarly knowledge cycle. Presentation services: subject, media-specific, data, commercial portals Searching , harvesting, embedding Resource discovery, linking, embedding Resource discovery, linking, embedding Data creation / capture / gathering: laboratory experiments, Grids, fieldwork, surveys, media Data analysis, transformation, mining, modelling Aggregator services: national, commercial Learning object creation, re-use Harvestingmetadata Learning & Teaching workflows Research & e-Science workflows Repositories : institutional, e-prints, subject, data, learning objects Institutional presentation services: portals, Learning Management Systems, u/g, p/g courses, modules Deposit / self-archiving Deposit / self-archiving Validation Publication Resource discovery, linking, embedding Validation The scholarly knowledge cycle. Liz Lyon, Ariadne, July 2003. Peer-reviewed publications: journals, conference proceedings Quality assurance bodies © Liz Lyon (UKOLN, University of Bath), 2005 This work is licensed under a Creative Commons License Attribution-ShareAlike 2.0 JISC Joint Programmes Meeting 2005

eScience - the data deluge Data Overload! How do we disseminate? EPSRC National Crystallography Service JISC Joint Programmes Meeting 2005

JISC Joint Programmes Meeting 2005

JISC Joint Programmes Meeting 2005 Presentation services: subject, media-specific, data, commercial portals Searching , harvesting, embedding Resource discovery, linking, embedding Resource discovery, linking, embedding Data creation / capture / gathering: laboratory experiments, Grids, fieldwork, surveys, media Data analysis, transformation, mining, modelling Learning object creation, re-use Aggregator services: eBank UK Harvestingmetadata Learning & Teaching workflows Research & e-Science workflows Repositories : institutional, e-prints, subject, data, learning objects Institutional presentation services: portals, Learning Management Systems, u/g, p/g courses, modules Deposit / self-archiving Deposit / self-archiving Validation Publication Resource discovery, linking, embedding Validation Peer-reviewed publications: journals, conference proceedings Quality assurance bodies JISC Joint Programmes Meeting 2005

The eBank UK Project

JISC Joint Programmes Meeting 2005 eBank UK: background JISC-funded September 2003, Phase 2 February 2005 UKOLN at the University of Bath (lead), University of Southampton, University of Manchester Exemplar: e-Science testbed ‘Combechem’ Grid-enabled combinatorial chemistry Crystallography, laser and surface chemistry examples Development of an e-Lab using pervasive computing technology National Crystallography Service Resource Discovery Network / PSIgate physical sciences portal http://www.ukoln.ac.uk/projects/ebank-uk/ JISC Joint Programmes Meeting 2005

JISC Joint Programmes Meeting 2005 The project team Southampton Les Carr Simon Coles Jeremy Frey Chris Gutteridge Mike Hursthouse Andrew Milstead Manchester John Blunden-Ellis UKOLN Michael Day Monica Duke Rachel Heery Traugott Koch Liz Lyon + Andy Powell JISC Joint Programmes Meeting 2005

Local archive search interface Data Flow in eBank UK Create HTML Service Provider interfaces e.g. Subject Portal Deposition Interface Deposit OAI-PMH Present Submit Store/link Index and Search Harvest (XML) Institutional repository eBank aggregator Present Local archive search interface Data files HTML Metadata JISC Joint Programmes Meeting 2005

JISC Joint Programmes Meeting 2005 Dataset eBank data model Searching, linking and embedding Dataset Dataset dcterms:references Harvesting OAI-PMH oai_dc Crystal structure (data holding) ePrint UK aggregator service Linking Searching, linking and embedding Harvesting OAI-PMH ebank_dc ebank_dc record (XML) Deposit PSIgate portal dc:type=“CrystalStructure” and/or “Collection” eBank UK aggregator service Institutional repository dc:identifier Crystal structure report (HTML) dcterms:isReferencedBy Harvesting OAI-PMH oai_dc Eprint “jump-off” page (HTML) dc:identifier Eprint manifestation (e.g. PDF) Eprint oai_dc record (XML) Subject service Linking dc:type=“Eprint” and/or ”Text” Searching, linking and embedding Model input Andy Powell, UKOLN. JISC Joint Programmes Meeting 2005

CombeChem: An EPSRC pilot project Simulation Video Properties Analysis Structures Database Diffractometer Properties e-Lab X-Ray e-Lab Grid Middleware JISC Joint Programmes Meeting 2005

Crystallography data: The publication problem 2,000,000 25,000,000 300,000 JISC Joint Programmes Meeting 2005

Crystallography workflow RAW DATA DERIVED DATA RESULTS DATA Initialisation: mount new sample set up data collection Collection: collect data Processing: process and correct images Solution: solve structures Refinement: refine structure CIF: produce CIF (Crystallographic Information File) Validation: chemical & crystallographic checks Report: generate Crystal Structure Report JISC Joint Programmes Meeting 2005

JISC Joint Programmes Meeting 2005 A data repository entry JISC Joint Programmes Meeting 2005

Access to the underlying data ecrystals.chem.soton.ac.uk JISC Joint Programmes Meeting 2005

JISC Joint Programmes Meeting 2005 Harvesting: OAIster JISC Joint Programmes Meeting 2005

JISC Joint Programmes Meeting 2005 Aggregating: search & discover JISC Joint Programmes Meeting 2005

Linking data to publications JISC Joint Programmes Meeting 2005

eBank embedded in a science portal JISC Joint Programmes Meeting 2005

Current Developments: Deposition and validation tools File format manipulation JISC Joint Programmes Meeting 2005

JISC Joint Programmes Meeting 2005 Current Developments: Integration into crystallographic publishing practices Publishers seal of approval JISC Joint Programmes Meeting 2005

Current Developments: Ontologies for aggregating, linking & discovery Transform the ‘list’ into an ‘ontology’ Embed ontology into the deposition process Publish keywords in OAI Aggregators use keywords for linking with the broader literature Researchers use keyword ontology in search and discovery services JISC Joint Programmes Meeting 2005

eBank : linking to learning Embedding in e-Learning processes Evaluating the pedagogical benefits MChem course Chemical informatics course JISC Joint Programmes Meeting 2005

Issues and challenges

1. Issues: research data as content Sharing it! Data diversity Homo- or heterogeneous Raw and derived / processed Sensitivity Fast or slow growth in volume Repository evolution: Likelihood to scale up (from bytes to petabytes) Quality assurance (from the start) Community-based standards development (“folksonomies”) Build robust services JISC Joint Programmes Meeting 2005

2. Issues: generic data models, metadata schema & terminology Validation against other schema CCLRC Scientific Data Model Vs 2 Complex digital objects and packaging options METS MPEG 21 DIDL Terminologies Domain: crystallography Inter-disciplinary e.g. biomaterials Metadata enhancement: subject keyword additions to datasets based on knowledge of keywords in related publications Meaningful resource discovery? JISC Joint Programmes Meeting 2005

3. Issues: linking and identifiers Links to individual datasets within an experiment Links to all datasets associated with an experiment or a data collection Links to derived eprints and published literature Context sensitive linking: find me Datasets by this author / creator Datasets related to this subject Learning objects by this author / creator Learning objects related to this subject Identifiers and persistence “generic” domain: International Chemical Identifier (InChI code) Resource discovery : Google Scholar? Provenance: authenticity, authority, integrity? JISC Joint Programmes Meeting 2005

4. Issues: embedding and workflow Into the crystallographic publishing community International Union of Crystallography Into the chemistry research workflow SMART TEA Digital Lab Book e-synthesis Lab Other analytical techniques and instrumentation RAE procedures? Into the curriculum and e-Learning workflows MChem course Undergraduate Chemical Informatics courses JISC Joint Programmes Meeting 2005

JISC Joint Programmes Meeting 2005 Next in Phase 2……. Full embedding into the crystallographic research and publishing communities Chemistry workflow embedding R4L Repository for the Laboratory Related sub-domains of chemistry SPECTRa e-Learning embedding and pedagogic evaluation Assess role in u/g chemical informatics courses Introducing school children to e-research Enabling interdisciplinary research Physical, mathematical, earth, environmental and engineering sciences JISC Joint Programmes Meeting 2005

Thank you. Questions?…..