2018/12/05 by Tay Yong Boon, Boon, Tay Yong, Ian Tay Rongde +9
Agricultural and Biological Sciences · Engineering · Physics and Astronomy · #Advanced Chemical Sensor Technologies #Insect and Pesticide Research #Pesticide Exposure and Toxicity #eess.SP #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.1812.01833
17 pages, 1 table, 7 figures
arxiv created 2018/12/07 · arxiv updated 2018/12/10
We show that combining vibrational spectroscopy with signal processing can result in a scheme for ultrasensitive detection of molecules. We consider the vibrational spectrum as a signal on the energy axis and apply a matched filter on that axis. On the example of a nerve agent molecule, we show that this allows detecting a molecule by its vibrational spectrum even when the recorded spectrum is completely buried in noise, when conventional spectroscopic detection is impossible. Detection is predicted to be possible with signal-to-noise ratios in recorded spectra as low as 0.1. We study the importance of spectral range used for detection as well as of the quality of the computed spectrum used to program the filter, specifically, the role of anharmonicity, of the exchange correlation functional, and of the basis set. The use of the full spectral range rather than of a narrow spectral window with key vibrations is shown to be advantageous, as well as accounting for anharmonicity.