Remote Instrument Access
The MMSN will draw together national and international expertise in remote instrument access and automation in developing efficient use of Australia's molecular and materials structure instrumentation. The MMSN participants include representatives from major international facilities in the process of developing remote access programs. In Australia, the Nanostructural Analysis Network Organisation (NANO) has expertise in the provision of remote instrument access and is represented in the MMSN.
Developing a harmonised approach to providing remote access to various instruments encourages user-friendliness and re-usability. The same fundamental approach will be taken to providing remote access to both conventional laboratory and major facility instruments. The development program will not be constrained by the inflexibility of a 'one size fits all' approach, but will be adaptable to the characteristics and idiosyncracies of the individual instruments. Examples of 'conventional' instruments include the high performance chemical crystallography instrument to be installed at Sydney University in May 2004, the high brightness protein crystallography system at the University of Queensland and unique surface science instrumentation at the Universities of Queensland and New South Wales. Remote access will also be developed for structural instrumentation at the Replacement Research Reactor, due to be operational in 2006, and the Australian Synchrotron which is expected to be operating by 2007.
Remote access may be active or passive and the choice depends on the nature of the instrument and the nature of the experiment or measurement it supports. Passive observational access is appropriate for relatively quick experiments or measurements that do not require or depend on critical assessments based on initial 'screening' measurements, or experiments that are too complex for automation and remote control. Examples include X-ray absorption spectroscopy, small angle X-ray and neutron scattering (SAXS/SANS), X-ray and neutron powder diffraction, reflectometry, secondary ion mass spectrometry (SIMS), scanning Auger microscopy (SAM) and scanning probe microscopy. Active remote access is appropriate for relatively lengthy measurements where early decision making may critically determine the outcome of the experiment, and is particularly beneficial where the experiment is amenable to automation. Single crystal diffraction (X-ray and neutron) is highly amenable to automation and a number of systems are now in operation around the world, including commercial systems. The technique also requires early assessment of the sample quality before proceeding with an experiment. Similarly, micro-probe and tomography experiments are suitable for active remote access, and some may be amenable to automation.
Active remote access will require the development of a user management system to control access; user input to the measurement process; experiment tracking, logging and accounting; data delivery; and data storage. In a generic system each instrument would have a 'proxy' server that communicates with the instrument using protocols required for that instrument. User control for each instrument will be site specific. A workstation would mediate authentication and communication between the client computer (PC, MAC or other) and the instrument server. The workstation would also control the distribution of compressed data, including delivery of instrument and webcam video to the client computer as compressed streaming JPEG. The user interface will likely be written in Java for web browser delivery, and will be designed to be as portable and extensible as possible.
The MMSN has participants with internationally outstanding expertise to help advance its remote instrument access program. Funding for the equipment required to enable remote access will be sought through concerted Linkage Infrastructure Equipment and Facilities (LIEF) funding applications. Equipment will include sample mounting robots, data storage systems, web camera systems (eg. www.axis.com) and internet communication devices such as PolyCom systems (www.polycom.com). Remote access infrastructure will be acquired and installed progressively, culminating with installations at the major facilities. Grid resources for the Replacement Research Reactor and the Australian Synchrotron will be pursued separately and incrementally, with a view to unification on maturity.
Databases and Visualisation
The intent of the program is to incrementally establish a national molecular and materials structure database service, primarily serving the community represented by the MMSN. In addition to conventional databases the program will explore a Grid-based structure database system, and a complementary Grid based spectroscopic database. The database service will be collaborative in character, with the principal vehicle for collaborative interaction being the world's first Grid-based, mutually interactive molecular visualisation and analysis system. The system will provide synchronised displays to multiple monitors that may be located anywhere in the country, or overseas.
The MMSN database service will be piloted by providing access to the principal databases used by the molecular and materials structure sciences; the Cambridge Structure Database (CSD), the Inorganic Crystal Structure Database (ICSD), the Protein Data Bank (PDB), the Metals Data File (MDF) and the Crystal Data Identification File (CDIF). The national molecular and materials structure database service will be established in close collaboration with the UK's Chemical Database Service (CDS), which provides a comprehensive structure and properties database service at no cost to subscribing academic institutions (http://cds.dl.ac.uk). The Australian database service will be modelled on that provided by the CDS, a task that will be accelerated through visits to Australia of CDS personnel. The performance measures used to monitor the CDS performance will be used to assess the Australian database service.
The MMSN will develop the world's first Grid-based collaborative molecular visualisation system, such that multiple users in differerent locations can simultaneously interact with a synchronised molecular display. The combination of a Grid computing engine for photo-realistic rendering calculations and a thin display client on the user's machine will ensure very high speed and high quality rendering that will maximise the efficiency of collaborative and educational interactions. Multiple network users will be able to choose between all users interacting with the same display on their geographically disparate monitors, or each having multiple display windows on their (large) monitors with each window display being driven by one of the participants. In such a system the same molecule might be viewed in each window (in multiple window mode) or different molecules may be displayed for comparison purposes. The system will provide geometrical analysis capabilities, and multiple rendering options would be provided, including innovative rendering techniques such as the use of Hirschfeld surfaces being developed by Prof. Mark Spackman for visualising molecular interactions. Users would communicate visually and verbally through the network, or with conventional telephone or video conferencing equipment (http://www.polycom.com/home/).