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

Molecules. 2019 Feb 21;24(4):776. doi: 10.3390/molecules24040776.


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.

Keywords: anharmonicity; density functional theory; matched filter; signal processing; vibrational spectroscopy.

MeSH terms

  • Humans
  • Molecular Structure
  • Organophosphates / analysis*
  • Organophosphates / chemistry
  • Quantum Theory
  • Signal-To-Noise Ratio
  • Spectrum Analysis / methods*
  • Spectrum Analysis / statistics & numerical data
  • Vibration*


  • Organophosphates
  • novichok