Smart Lab, Smart Tea H. R. Mills, G. V. Hughes, m. c. schraefel, J. G. Frey, G. M. Smith, David De Roure CombeChem Project Electronics and Computer Science / School of Chemistry University of Southampton

COSHH

A digital lab book replacement that chemists were able to use, and liked.

Information collection Process record Provenance record Measurements Processes Annotations Service invocations Secure time-stamps etc… Increasing detail

Data model Process record Provenance record Measurements Processes Annotations Service invocations Secure time-stamps etc… Increasing detail Plan Intended actions: guide to chemist, or [later] workflow

Architecture SURIG Data stores Semantic Data Other services Weights & Measures Bench Planner0 Viewer0 PHP Java Tea Client Libs SOAP Jena SURIG Applications Institutional archives and metadata publication

getRecord()

getObservation()

getMaterial()

Design discussion Handling RDF both ends – tricky Structure to data: good: clients can add what they want Ontology extensions: Uncertainty to measurements bad: clients can add what they want Is the structure you’re given navigable in the way you expect? Use of libraries solves this to some degree

Design Discussion We have an ontology (shared understanding) But... experiment structure is a higher- level entity Must be created and maintained by good programming, not simply by adherence to rules of the ontology

Current & Future Work Generating an experiment report for publication Standard language for papers is dense, cryptic, and frequently unhelpful Explore alternative forms for publication

eBank publication Data sets stored for easy access via Web Metadata for experiment stored as RDF Representation of connections between data sets and concepts is RDF Domain specific structure

SmartLab system Data sets stored for easy access via Web Metadata for experiment stored as RDF Representation of connections between data sets and concepts is RDF Generic structure with domain-specific additions

Credits & More Information David De Roure, Jeremy Frey, Gareth Hughes, Hugo Mills, monica schraefel, Graham Smith.

Process record notation Analyse a real experiment What information do chemists record? What should they record? What do they want to record? How does this differ from their experiment plan? Evolved our own graph of plan and record