DIMSIM

As a specific example of an ‘end-to-end’ eResearch workflow we have developed and implemented a remote access regime for accessing both small molecule and protein diffractometers, coupling this system with a federated data management and portal interface system. Our goal has been to provide an end-to-end solution for protein and small molecule crystallography.

Based on the Common Instrument Middleware Architecture (CIMA) architecture, the DIMSIM uses a seperate computer to provide proxy access to the scientific instrument termed the instrument representative (IR). A separate (and possibly remote) data manager then receives data from the IR, as well as video streams that monitor the actual laboratory environment. We have enhanced the CIMA model so that data (including CCD image frames) is stored in a secure, federated Data Grid storage infrastructure (SRB or storage resource broker). A workflow system (Kepler) is being used to orchestrate the data flows within the data manager, and to automate data storage, extraction and generation of instrument and experimental metadata and provide the triggers to alter instrument operators of instrument status.

Access to DIMSIM is via a web portal; it provides a customisable environment that gives users access to live data from running experiments (including latest CCD and microscope images), an ambient view of the laboratory environment as well as access to historic experiments and their data. Comprehensive data searching as well as file uploads and downloads are also supported. Data stores from different sites can be federated to provide a single virtual data repository, and a security and right management capability are now being implemented using Shibboleth-based architecture.