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