Pacific Northwest National Laboratory's Environmental Molecular Sciences Laboratory (EMSL) is a new national user facility housing a variety of state-of-the-art scientific instruments.
A variety of EMSL capabilities can be accessed remotely, allowing researchers to use EMSL resources and collaborate with their EMSL colleagues from around the globe.
EMSL's Computing and Information Sciences provides general collaboration capabilities to EMSL users and collaborators ranging from distributed file systems to videoconferencing. In addition, several projects within the EMSL have created virtual facilities that provide additional capability-specific support:
- NMR Virtual Facility
- EMSL Online Ion Trap Mass Spectrometer
- Molecular Science Computing Facility
NMR Virtual Facility
The Virtual NMR Facility combines secure remote operation of the EMSL's NMR spectrometers with real-time videoconferencing, real time computer display sharing, a Web based Electronic Notebook, and other capabilities. Users of the Virtual Facility have secure direct acquisition control of the EMSL spectrometers and can consult with EMSL staff for training, during setup to optimize the experiment, or at any time during analysis or other activities.
The NMR Spectroscopists' Notebook allows organization of group notes, drawings, proposed molecular structures, chromatography gels, etc. It integrates with the NMR spectrometer console via "Save to Notebook" macros that automate transfer of parameters and screen shots to the notebook. The Spectroscopists' notebook provides interactive displays of parameters, protein structures, and soon 1D, 2D, and 3D NMR data.
EMSL Online Ion Trap Mass Spectrometer
The C&IS Instrument Development Laboratory's EMSL On-Line (EOL) project is developing software architectures for the next generation of scientific instruments -systems where computer control does not stop at the walls of the laboratory. This will help provide EMSL scientists and their collaborators with secure high performance remote access to the laboratory's experimental instruments.
The first instrument to be redesigned for Internet use is an Ion Trap Mass Spectrometer. Coupled with videoconferencing, shared browser control for presentations and a live laboratory camera, this spectrometer is used frequently for both research and education activities via the Internet.
Molecular Science Computing Facility
The EMSL C&IS and Theory, Modeling, and Simulation organizations run the Molecular Science Computing Facility (MSCF).The MSCF provides the advanced computing capability needed by staff and users of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) to address "Grand Challenge" scale environmental research problems.
The MSCF supports a wide range of activities in environmental molecular research, from benchmark calculations on small molecules to reliable calculations on large molecules and solids to simulations of large biomolecules, as well as reactive chemical transport modeling. The MSCF provides an integrated production computing environment, with links to external facilities within the Department of Energy, collaborating universities, and industry.
Components and development efforts of the MSCF include:
- High Performance Computing Center
- Experimental Computing Laboratory
- Molecular Science Software
- Graphics & Visualization Laboratory
- High Performance Network
- High Performance Computing Tools & Libraries