The Best Paper Awards Committee has chosen "Predicting Raman Spectra Using Density Functional Theory" as the winner of the 2009 Ronald Fante Best Paper Award. The paper, written by Steven Fairchild, Charles Bradshaw, Wansheng Su, and Samar K. Guharay, appeared in the July 2009 issue of Applied Spectroscopy.
According to Vice President and Chief Technology Officer Stephen D. Huffman, who chairs the Best Paper Awards Committee, "This paper stood out not only for its high technical quality and potential for significant contribution to the field, but also for its practical relevance to an important problem faced by many of MITRE's sponsors."
The study of Raman spectra intersects almost all disciplines of both basic and applied science. The problem reported in the winning paper addresses a basic requirement in spectroscopy: developing reference database or library of spectral signatures. This need was realized in the context of the MITRE-Sponsored Research project "Miniaturized Hybrid Sensor for Multiple Threats Detection," led by Samar K. Guharay. One objective of the research was to recognize the characteristic signatures of target materials using the principles of Raman spectroscopy, a well-known vibrational spectroscopic method.
A large scientific community is currently engaged in developing a database of Raman spectra through computational modeling and calculations. Critical issues include the extent to which computational modeling can predict spectra accurately and quickly, and, above all, the range of targeted species that can be modeled. In many circumstances a reliable computational method that rests on a solid theoretical framework of the phenomenology would be preferable to measuring the spectra experimentally, since experiments may demand overwhelmingly large resources in terms of time, cost, and controlled environments.
In the paper, the authors show that computational methods based on quantum mechanical modeling can predict Raman spectra, and describe the procedures that yield the most accurate predictions. They then apply these methods to demonstrate that computational Raman libraries can be used to identify molecules from experimentally measured spectra.
Overall, this work builds a path toward rapidly developing libraries of Raman spectra for a wide variety of molecular species. It also satisfies an overarching requirement for calibration and prediction of the expected performance of Raman spectrometers, thereby providing an unbiased tool for performance validation.
The authors are honored that their work was selected for the 2009 Ronald Fante Best Paper Award. They would like to thank the selection committee for their consideration and the MITRE Engineering Council for supporting this work under the Hybrid Sensor project.
The 2009 competition recognized 53 additional papers with Incentive awards, while three short papers received Communications awards.
Alshtein, Alexander, Kelly Connolly, James DeArmon, William Hershey, John James, Paula Mahoney, John Maurer, John E. Morris, Paul Ostwald, Melissa St. Peter, and Edward C. Wigfield, December 2008, "U.S. Air Force in European Airspace: Planning Future CNS/ATM Capabilities," Air Traffic Quarterly, 16(4), 285312.
Asfaw, Tamrat, Abiodun Bada, and Frank Allario, August 2009, "Enablers and Challenges in Using Enterprise Architecture Concepts to Drive Transformation: Perspectives from Private Organizations and Federal Government Agencies," Journal of Enterprise Architecture, 5(3), 1828.
Barmore, Bryan E., Randall S. Bone, and William J. Penhallegon, 2009, "Flight Deck-based Merging and Spacing Operations," Air Traffic Control Quarterly, 17(1), 537.
Barry, Philip S., Matthew T.K. Koehler, Matthew T. McMahon, and Brian F. Tivnan, March 2009, "Agent-Directed Simulation for Systems Engineering: Applications to the Design of Venue Defense and the Oversight of Financial Markets," International Journal of Intelligent Control and Systems, 14(1), 2032.
Barry, Philip S., Matthew T.K. Koehler, and Brian F. Tivnan, November 2009, "Agent-directed Simulation for Systems Engineering," in Agent-Directed Simulation for Systems Engineering, Levent Yilmaz and Tuncer ึren, eds., New York: Wiley, 331361.
Best, Steven R., December 2009, "The Quality Factor of the Folded Cylindrical Helix," Radioengineering, 18(4), 343347.
Best, Steven R., December 2009, "The Significance of Ground-Plane Size and Antenna Location in Establishing the Performance of Ground-Plane-Dependent Antennas," IEEE Antennas and Propagation Magazine, 51(6), 2943.
Best, Steven R., and Bradley C. Kaanta, October 2009, "A Tutorial on the Receiving and Scattering Properties of Antennas," IEEE Antennas and Propagation Magazine, 51(5), 2637.
Brodzik, Andrzej K. and Robert H. Enders, November 2009, "Semigroup Structure of Singleton-Dempster-Shafer Evidence Accumulation," IEEE Transactions on Information Theory, 55(11), 52415250.
Brodzik, Andrzej K. and Richard Tolimieri, April 2009, "Bat Chirps with Good Properties: Zak Space Construction of Perfect Polyphase Sequences," IEEE Transactions on Information Theory, 55(4), 18041814.
Burns, Kevin J., and Heath A. Demaree, 2009, "A Chance to Learn: On Matching Probabilities to Optimize Utilities," Information Sciences, 179, 15991607.
Cabe, Adam C. and Shamik Das, 22 April 2009, "Performance Simulation and Analysis of a CMOS/Nano Hybrid Nanoprocessor System," Nanotechnology, 20(16); available on line at http://www.iop.org/EJ/abstract/0957-4484/20/16/165203
Caputo, Deanna D., Mark A. Maloof, and Gregory D. Stephens (former employee), November/December 2009, "Detecting Insider Theft of Trade Secrets," IEEE Security & Privacy, 7(6), 1825.
Datta, Souptik, Chris R. Giannella, and Hillol Kargupta, October 2009, "Approximate Distributed K-Means Clustering over a Peer-to-Peer Network", IEEE Transactions on Knowledge and Data Engineering, 21(10), 13721388.
Demaree, Heath A., Kevin J. Burns, and Michael A. DeDonno, December 2009, "Intelligence, but Not Emotional Intelligence, Predicts Iowa Gambling Task Performance," Intelligence, 38, 249254.
Demaree, Heath A., Michael A. DeDonno, Kevin J. Burns, Pavel Feldman, and D. Derik Everhart, 2009, "Trait Dominance Predicts Risk-taking," Personality and Individual Differences, 47, 419422.
Dover, Jason E., Grace M. Hwang, Elaine H. Mullen, Barton C. Prorok, and Sang-Jin Suh, 2009, "Recent Advances in Peptide Probe-based Biosensors for Detection of Infectious Agents," Journal of Microbiological Methods, 78, 1019.
El-Arini, M. Bakry, J. Secan, J.A. Klobuchar, P.H. Doherty, G. Bishop, and
K. Groves, 30 May 2009, "Ionospheric Effects on GPS Signals in the Arctic Region Using Early GPS Data from Thule, Greenland," Radio Science 44 (RS0A05).
Fine, Michael S., and Brandon S. Minnery (former employee), 24 June 2009, "Visual Salience Affects Performance in a Working Memory Task," The Journal of Neuroscience, 29(25), 80168021.
Halley, Elizabeth Casey, Joyce Sensmeier, and Jane M. Brokel, September-October 2009, "Nurses Exchanging Information: Understanding Electronic Health Record Standards and Interoperability," Urologic Nursing, 29(5), 305313.
Henry, Hugh, July 2009, "A Non-kinetic Effects Federate for Training Simulations," Journal of Defense Modeling and Simulation, 6(3), 113119.
Humbertson, Robert, and Agam Sinha, OctoberDecember 2009, "Realising the Global Next-Generation Air Transportation System," Journal of Airport Management, 4(1), 2331.
Hybertson, Duane W., 2009, "Model-Oriented Systems Engineering Science: A Unifying Framework for Traditional and Complex Systems", Boca Raton, FL: Auerbach Publications.
Johns, Janet F., and Diane M. Howard, 2009, "Experiences with Discovery Metadata," International Journal of Metadata, Semantics and Ontologies, 4(4), 225231.
Kerns, Karol, December 2009, "Air Traffic Control/Flight Deck Integration," Chapter 23 in Handbook of Aviation Human Factors, 2nd Edition, John A. Wise, V. David Hopkin, and Daniel J. Garland, eds., Boca Raton, FL: CRC Press.
Korves, Tonia, and Marc Colosimo, July 2009, "Controlled Vocabularies for Microbial Virulence Factors," Trends in Microbiology, 17(7), 279285.
Kramer, Mark A., Roger Costello, and John Griffith, May 2009, "Investigating the Force Multiplier Effect of Citizen Event Reporting by Social Simulation," Mind & Society, 8, 209221.
Lacroix, Zoe, Cartik R. Kothari, Peter B. Mork, Mark Wilkinson, and Sarah Cohen-Boulakia, 2009, "Biological Metadata Management," in Encyclopedia of Database Systems, Ling Liu and M. Tamer ึzsu, eds., New York: Springer-Verlag, 215219.
Lacroix, Zoe, Cartik R. Kothari, Peter B. Mork, Rami Rifaieh, Mark Wilkinson, Juliana Freire, and Sarah Cohen-Boulakia, 2009, "Biological Resource Discovery," in Encyclopedia of Database Systems, Ling Liu and M. Tamer ึzsu, eds., New York: Springer-Verlag, 220223.
Leamy, Michael J. (former employee), and Anthony A. DiCarlo (E53D), 2009, "Phonon Spectra Prediction in Carbon Nanotubes Using a Manifold-Based Continuum Finite Element Approach," Computer Methods in Applied Mechanics and Engineering, 198(1720), 15721584.
Lepley, Margaret A., J. Scott Houchin, James Kasner, and Michael Marcellin, 2009 "JPEG 2000 Extensions (Part 2)," in The JPEG 2000 Suite, Peter Schelkens, Athanassios Skodras, and Touradj Ebrahimi, eds., London and New York: John Wiley & Sons, Ltd.
Mariano, Adrian V., Wansheng Su, and Samar K. Guharay, 1 May 2009, "Effect of Space Charge on Resolving Power and Ion Loss in Ion Mobility Spectrometry," Analytical Chemistry, 81, 33853391.
Martin, Robert A., September/October 2009, "Making Security Measurable and Manageable," CrossTalk, 22(9).
Maybury, Mark T., 2008, "New Media," in Local Voices/Global Perspectives: Challenges Ahead for U.S. International Media, Alan L. Heil, ed., Washington D.C.: Public Diplomacy Council, 107116.
Maybury, Mark T., 2009, "Security and Privacy for Universal Access," Chapter 57 in The Universal Access Handbook, Constantine Stephanidis, ed., Boca Raton, FL: CRC Press, 57-157-11.
Mohleji, Satish C., Dean F. Lamiano, and Sebastian V. Massimini, July 2009, "Air Transportation System Automation," in Springer Handbook of Automation, Shimon Y. Nof, ed., New York: Springer-Verlag, 11811213.
Monticone, Leone C., Richard E. Snow, and Frank Box, November 2009, "Minimizing Great-Circle Distance Ratios of Undesired and Desired Signal Paths on a Spherical Earth," IEEE Transactions on Vehicular Technology, 58(9), 48684877.
Moynihan, Richard A., Robert C. Reining, Patricia P. Salamone, and Brian K. Schmidt, 2009, "Enterprise Scale Portfolio Analysis at the National Oceanic and Atmospheric Administration (NOAA)," Systems Engineering, 12(2), 155168.
ODonnell, Sarah E., and Petra Reinke, SeptemberOctober 2009, "Characterization of Focused-Ion-beam Induced Defect Structures in Graphite for the Future Guided Self-assembly of Molecules," Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, 27(5), 22092216.
Parmelee, Mary C., Deborah L. Nichols, and Leo J. Obrst, 2009, "A Net-Centric Metadata Framework for Service-oriented Environments," International Journal of Metadata, Semantics and Ontologies, 4(4), 250260.
Pizette, Larry, Salim Semy, Geoffrey Raines, and Steve Foote, July/August 2009, "A Perspective on Emerging Industry SOA Best Practices," CrossTalk, 22(8), 2931.
Raines, Geoffrey, February 2009, "Leveraging Federal IT Investment with Service-Oriented Architecture," CrossTalk, 22(2), 48.
Robbins, Scott, Bryan Murawski, and Brigit Schroeder (former employee), May 2009, "Photogrammetric Calibration and Colorization of the SwissRanger SR-3100 3-D Range Imaging Sensor," Optical Engineering, 48(5), 053603-1053603-8.
Rosenthal, Arnon S., Peter D.S. Mork, Maya Hao Li, Jean C. Stanford, David P. Koester, and Patti A. Reynolds, 2009, "Cloud Computing: A New Business Paradigm for Biomedical Information Sharing," Journal of Biomedical Informatics, doi: 10.1016/j.jbi.2009.08.014.
Shambat, Gary, Mark S. Mirotznik, Gary Euliss, Viktor O. Smolski, Eric G. Johnson, and Ravindra A. Athale, 10 March 2009, "Photonic Crystal Filters for Multi-Bank Optical Filtering on a Monolithic Substrate," Journal of Nanophotonics, 3 (031506).
Shively, Curtis A., and Daniel G. O'Laughlin, Winter 2009, "Detailed Analysis of RAIM Performance for ADS-B Separation Error," NAVIGATION: Journal of the Institute of Navigation, 56(4), 261273.
Smiley, David and Eric Pugh, August 2009, Solr 1.4 Enterprise Search Server, Birmingham, UK: Packt Publishing.
Stine, John A., 2009, "Spectrum Consumption Models," in Cognitive Radio Technology, Bruce A. Fette, ed., New York, Elsevier, 645687.
Weinstein, Yaakov S., 19 May 2009, "Entanglement Sudden Death as an Indicator of Fidelity in a Four-Qubit Cluster State," Physical Review A, 79, 05325-105325-8.
Weinstein, Yaakov S., 6 August 2009, "Entanglement Sudden Death in a Quantum Memory," Physical Review A, 80, 022310-1022310-6.
Weinstein, Yaakov S., 16 January 2009, "Tripartite Entanglement Witnesses and Entanglement Sudden Death," Physical Review A, 79, 012318-1012318-6.
Wiegers, Thomas C., Allan Peter Davis, K. Bretonnel Cohen, Lynette Hirschman, and Carolyn J. Mattingly, 8 October 2009, "Text Mining and Manual Curation of Chemical-Gene-Disease Networks for the Comparative Toxicogenomics Database (CTD)", BMC Bioinformatics, 10(326).
Wojcik, Leonard A., June 2009, "Probabilistic Aircraft Conflict Analysis for a Future Air Traffic Management System," Journal of Aerospace Computing, Information, and Communication, 6, 393404.
