Genetic Algorithm Driven Molecular Structure Determination and Visualization for Real-Time Decision Support

Award Information
Agency: Department of Energy
Branch: N/A
Contract: DE-FG02-11ER90212
Agency Tracking Number: 97205
Amount: $149,984.00
Phase: Phase I
Program: SBIR
Awards Year: 2011
Solicitation Year: 2011
Solicitation Topic Code: 18 d
Solicitation Number: DE-FOA-0000413
Small Business Information
Tech-x Corporation
5621 Arapahoe Ave, Boulder, CO, 80303-1379
DUNS: 806486692
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 Mark Green
 Dr.
 (716) 204-8690
 mlgreen@txcorp.com
Business Contact
 Laurence Nelson
Title: Mr.
Phone: (720) 974-1856
Email: lnelson@txcorp.com
Research Institution
 Stub
Abstract
In support of the primary mission of user facilities operated by BES under the Department of Energy for producing data for users in support of open science and basic research, a system enabling live data streaming, processing, visualization, and storage of data is proposed for real-time analysis and control decision support built upon Orbiter. Bottlenecks for instrument scientists currently lie in computational and data workflow complexities, and a lack of tools that allow real-time refinement to occur while samples are still in the instrument. Using the Genetic Algorithm Driven Decision Support System (GADDSS) the instrument user can steer the analysis as well as the instrument in support of the fastest time to solution. GADDSS aims to utilize parallel HPC resources to aide in the molecular structure determination, refinement, and visualization for the TOPAZ and SNAP instruments at the Spallation Neutron Source by providing a conduit for real-time on-the-fly analysis and experiment decision support. General statement of how this problem is being addressed The Orbiter platform will provide federated user authentication and facilitate live data streaming, processing, visualization and storage enabling real-time experiment decision support. Orbiter is comprised of modular, scalable, and secure services that provide a solid foundation for building sophisticated capabilities and user interfaces that can be used to facilitate live data processing and visualization for a samples molecular structure of while it is still in the beam, allowing for enhanced experiment control and beam time optimization. We propose that this platform can be extended to support other instruments and DOE BES facilities to provide real-time decision support for facility users.Commercial Applications and Other Benefits: The successful development of the proposed Department of Energy Genetic Algorithm Driven Decision Support System (GADDSS) will directly benefit US X-ray and neutron facilities. The early adopters, the TOPAZ and SNAP instruments at the Spallation Neutron Source, will have the potential to more efficiently utilize beam experiment time. This will lead to more broad based application on other instruments and at other DOE BES facilities

* information listed above is at the time of submission.

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