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Molecules
Volume 24
Issue 4
10.3390/molecules24040776
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Article

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

by
Yong Boon Tan
1,
Ian Rongde Tay
1,
Liang Yi Loy
2,†,
Ke Fun Aw
2,†,
Zhi Li Ong
2,† and
Sergei Manzhos
3,*
1
Raffles Institution, One Raffles Institution Lane, Singapore 575954, Singapore
2
NUS High School of Mathematics and Science, 20 Clementi Avenue 1, Singapore 129957, Singapore
3
Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576, Singapore
*
Author to whom correspondence should be addressed.
†
These authors contributed equally to this work.
Molecules 2019, 24(4), 776; https://doi.org/10.3390/molecules24040776
Received: 7 December 2018 / Revised: 4 February 2019 / Accepted: 18 February 2019 / Published: 21 February 2019
(This article belongs to the Section Computational and Theoretical Chemistry)
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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 detection of 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 the recorded spectra as low as 0.1. We have studied the importance of the 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. View Full-Text
Keywords: vibrational spectroscopy; matched filter; signal processing; density functional theory; anharmonicity vibrational spectroscopy; matched filter; signal processing; density functional theory; anharmonicity
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MDPI and ACS Style

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. https://doi.org/10.3390/molecules24040776

AMA Style

Tan YB, Tay IR, Loy LY, Aw KF, Ong ZL, Manzhos S. A Scheme for Ultrasensitive Detection of Molecules with Vibrational Spectroscopy in Combination with Signal Processing. Molecules. 2019; 24(4):776. https://doi.org/10.3390/molecules24040776

Chicago/Turabian Style

Tan, Yong B., Ian R. Tay, Liang Y. Loy, Ke F. Aw, Zhi L. Ong, and Sergei Manzhos. 2019. "A Scheme for Ultrasensitive Detection of Molecules with Vibrational Spectroscopy in Combination with Signal Processing" Molecules 24, no. 4: 776. https://doi.org/10.3390/molecules24040776

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