WP5 – Virtual Laboratories

WP5 Deliverables  D5.1: Specific requirements for the virtual laboratories M6  D5.2: Deployment of Specification of the three virtual laboratories M18  D5.3: Report on the implementation of the three virtual laboratories M30  Tasks taken over by HASYLAB / Rainer Gehrke / Thorsten Kracht / N.N.  First steps  Define Nexus Format for the 3 use cases  Workshop 02/2012 in Hamburg to finalize the definitions + pHDF5/NeXus  Possibly in conjunction with CDM to permit stepwise migration  Define typical “workflows”  Typical procedures from different labs  Software typically used -> links to software repository  Need typical search keywords, to make sure they’re kept in metadata  Step beyond (next proposal??)  Define community specific database  Interface search to such database

WP5 Objectives  To deploy a set of integrated end-to-end user and data services supporting three specific techniques: 1.Structural 'joint refinement' against X-ray & neutron powder diffraction data 2.Simultaneous analysis of SAXS and SANS data for large scale structures 3.Access to tomography data exemplified through paleontological samples Tasks:  For each of the three techniques undertake:  requirements capture in report on existing tools used.  iterative use of the new tools as they are developed.  evaluation of the new support (how does the new support compare to the old)  Structural 'joint refinement' against X-ray & neutron powder diffraction data.  Raw data searched for by an authenticated user through the data catalogues.  Access is authorised and data downloaded from facility archives.  Relevant analysis software searched for in software database.  Software downloaded and run locally or at facility.  Analysis carried out.  Results and any relevant reduced data uploaded to facility archives.

WP5 Activities  Joint structural refinement:  Identified nice /challenging project  Virus structures recently measured at ISIS/DLS  Some activities for pHDF5 at DLS and GPU-ports in co-operation with KIT  Workflow well defined (can use xia2 / available as distributable packages)  Tomography  pHDF5 work in progress  Parallelized reconstruction sw  SAXS / SANS  Pluggable analysis framework being developed.  Might serve as a workflow implementation  NeXus definitions essentially complete