Preprint Article Version 1 This version is not peer-reviewed

A Scheme for Ultrasensitive Detection of Molecules with Vibrational Spectroscopy in Combination with Signal Processing

Version 1 : Received: 7 December 2018 / Approved: 10 December 2018 / Online: 10 December 2018 (12:41:14 CET)

A peer-reviewed article of this Preprint also exists.

Tan, Y.B.; Tay, I.R.; Loy, L.Y.; Aw, K.F.; Ong, Z.L.; Manzhos, S. A Scheme for Ultrasensitive Detection of Molecules with Vibrational Spectroscopy in Combination with Signal Processing. Molecules 2019, 24, 776. Tan, Y.B.; Tay, I.R.; Loy, L.Y.; Aw, K.F.; Ong, Z.L.; Manzhos, S. A Scheme for Ultrasensitive Detection of Molecules with Vibrational Spectroscopy in Combination with Signal Processing. Molecules 2019, 24, 776.

Journal reference: Molecules 2019, 24, 776
DOI: 10.3390/molecules24040776

Abstract

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.

Subject Areas

Vibrational spectroscopy; Matched filter; Signal processing; Density functional theory; Anharmonicity

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