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Banas K, Banas AM, Heussler SP, et al. Influence of spectral resolution, spectral range and signal-to-noise ratio of Fourier transform infra-red spectra on identification of high explosive substances. Spectrochim Acta A Mol Biomol Spectrosc. 2017;188:106-112doi: 10.1016/j.saa.2017.06.048.
Banas, K., Banas, A. M., Heussler, S. P., & Breese, M. B. H. (2018). Influence of spectral resolution, spectral range and signal-to-noise ratio of Fourier transform infra-red spectra on identification of high explosive substances. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 188106-112. https://doi.org/10.1016/j.saa.2017.06.048
Banas, Krzysztof, et al. "Influence of spectral resolution, spectral range and signal-to-noise ratio of Fourier transform infra-red spectra on identification of high explosive substances." Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy vol. 188 (2018): 106-112. doi: https://doi.org/10.1016/j.saa.2017.06.048
Banas K, Banas AM, Heussler SP, Breese MBH. Influence of spectral resolution, spectral range and signal-to-noise ratio of Fourier transform infra-red spectra on identification of high explosive substances. Spectrochim Acta A Mol Biomol Spectrosc. 2018 Jan 05;188:106-112. doi: 10.1016/j.saa.2017.06.048. Epub 2017 Jul 05. PMID: 28704804.
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Spectrochim Acta A Mol Biomol Spectrosc. 2018 Jan 05;188:106-112. doi: 10.1016/j.saa.2017.06.048. Epub 2017 Jul 05.

Influence of spectral resolution, spectral range and signal-to-noise ratio of Fourier transform infra-red spectra on identification of high explosive substances.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Krzysztof Banas, Agnieszka M Banas, Sascha P Heussler, Mark B H Breese

Affiliations

  1. Singapore Synchrotron Light Source, National University of Singapore, 5 Research Link, 117603, Singapore. Electronic address: [email protected].
  2. Singapore Synchrotron Light Source, National University of Singapore, 5 Research Link, 117603, Singapore.
  3. Singapore Synchrotron Light Source, National University of Singapore, 5 Research Link, 117603, Singapore; Physics Department, National University of Singapore, 2 Science Drive 3, 117542, Singapore.

PMID: 28704804 DOI: 10.1016/j.saa.2017.06.048

Abstract

In the contemporary spectroscopy there is a trend to record spectra with the highest possible spectral resolution. This is clearly justified if the spectral features in the spectrum are very narrow (for example infra-red spectra of gas samples). However there is a plethora of samples (in the liquid and especially in the solid form) where there is a natural spectral peak broadening due to collisions and proximity predominately. Additionally there is a number of portable devices (spectrometers) with inherently restricted spectral resolution, spectral range or both, which are extremely useful in some field applications (archaeology, agriculture, food industry, cultural heritage, forensic science). In this paper the investigation of the influence of spectral resolution, spectral range and signal-to-noise ratio on the identification of high explosive substances by applying multivariate statistical methods on the Fourier transform infra-red spectral data sets is studied. All mathematical procedures on spectral data for dimension reduction, clustering and validation were implemented within R open source environment.

Copyright © 2017 Elsevier B.V. All rights reserved.

Keywords: FTIR spectroscopy; R environment; Resolution; Synchrotron radiation

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