NSF Award
1404341
This Research at Undergraduate Institutions (RUI) award from the Chemical Measurement and Imaging (CMI) Program in the Division of Chemistry, with co-funding from the Computer and Data-Enabled Science and Engineering (CDS&E) and Planetary Astronomy Programs, supports Professor Steven T. Shipman and his students at New College of Florida as they develop new tools that will help scientists analyze data from the atmospheres of planets, including our own and large clouds of molecules in space. The new tools are based on high-speed electronics that allow scientists to collect significantly more information about their samples than was previously possible. Software is being developed that takes advantage of these high-speed data-collectors and uses new computing techniques to process the influx of data. All the work is being performed by undergraduate students working with the principal investigator. The new software will be publicly shared.<br/><br/>The investigators are using new high-speed digitizers along with grid computing techniques to rapidly acquire and analyze rotational spectra of molecules of relevance to interstellar and atmospheric chemistry at temperatures ranging from roughly 250 to 325 K. In this temperature range, rotational spectra are extremely complex due to contributions from large amplitude motion and thermally-populated excited vibrational and conformational states. A new digitizer with a nearly 8000x speed advantage over current instrumentation is being used in conjunction with temperature-dependent and microwave-microwave double resonance measurements to automatically determine lower state energies and energy level connectivities of a large number of peaks in observed spectra. Software that is being developed, based on genetic algorithms and other approaches, will use this information to greatly ease the spectral assignment process. These algorithms will be ported to a grid computing platform to take maximum advantage of their parallelism and to further reduce the spectral analysis time.
