The deconvolution of complex spectra by artificial immune system

© Published under licence by IOP Publishing Ltd. An application of the artificial immune system method for decomposition of complex spectra is presented. The results of decomposition of the model contour consisting of three components, Gaussian contours, are demonstrated. The method of artificial immune system is an optimization method, which is based on the behaviour of the immune system and refers to modern methods of search for the engine optimization

Effect of color noise on the processing of optical signals using the swarm intellect algorithm

© 2016, Allerton Press, Inc.An approach based on stochastic particle swarm optimization is used for the mathematical processing of spectral profiles with noise. Noises with different values of the Hurst index, which characterizes the noise component based on the prevalence of its low- or high-frequency components, is used to test the algorithm’s stability with respect to noise. The Hurst index is varied from 0.1 to 0.9. The effect color noise with levels of 1 to 10% has on the processing of optical signals using the particle swarm optimization algorithm is analyzed. The method is shown to be stable with respect to noise with a level of 10% if the Hurst index does not exceed a value of 0.5

An evolutionary particle swarm optimization algorithm for mathematical processing of experimental spectra

© 2017, Pleiades Publishing, Ltd.A particle swarm optimization algorithm is applied for mathematical treatment of Fourier-transform IR spectra of branched copolymers of methyl methacrylate. The efficiency of reconstruction of the spectra using the particle swarm optimization algorithm as compared with the least squares method is illustrated by the example of decomposition of a six-component experimental spectrum

Investigation of structure of noise component in molecular spectra

© Published under licence by IOP Publishing Ltd. In the work the noise component of molecular spectra is investigated by use the Hurst index which is the quantitative parameter of memory effects. It was shown that the low- frequency noise component predominates. The Hurst index is from 0.6 to 0.7 for the studied FTIR spectra registered at different temperatures

Particle swarm optimization in the problem of decomposing two-component spectral profiles

An approach based on stochastic particle swarm optimization is proposed for the mathematical processing of spectral profiles. It is shown that the proposed approach allows accurate decomposition of complex model spectra and determination of the parameters of spectral components. © 2014 Allerton Press, Inc

Regularization of ill-posed inverse problems in applied spectroscopy

General principles for solving ill-posed inverse problems in applied spectroscopy were considered and an approach to the construction of regularizing functionals for non-Markovian processes was proposed. A regularized algorithm for deconvolution of complex spectra into elementary components was developed. The efficiency of the method was illustrated by the example of the deconvolution of the IR spectrum of 1,2-diphenylethane. © 2007 by Allerton Press, Inc

Deconvolution of complex spectra into components by the bee swarm algorithm

The bee swarm algorithm is adapted for the solution of the problem of deconvolution of complex spectral contours into components. Comparison of biological concepts relating to the behaviour of bees in a colony and mathematical concepts relating to the quality of the obtained solutions is carried out (mean square error, random solutions in the each iteration). Model experiments, which have been realized on the example of a signal representing a sum of three Lorentz contours of various intensity and half-width, confirm the efficiency of the offered approach

Band shape determination with robust estimator based on continuous wavelet transform

The paper focuses on an alternative approach that allows one to identify overlapping band shapes with the help of the continuous wavelet transform (CWT). We show that less number of special points for determining a band shape is required unlike the fractional derivative spectrometry method [S.S. Kharintsev, M.Kh. Salakhov, Spectrochim. Acta Part A, 60 (2004) 2125]. Besides, the CWT-based derivative spectrometry can be successfully utilized in a case of complex spectra corrupted with a white and/or high-frequency noise. The power of this method is illustrated on model examples and experimental spectra of 1,2-diphenylethane in crystalline and melted phase. © 2005 Elsevier B.V. All rights reserved

Application of a genetic algorithm and wavelet analysis to the interpretation of the infrared Fourier spectra of branched polymethylmethacrylate

A genetic algorithm is demonstrated to be applicable to the problem of resolution enhancement of composite molecular spectra. Absorption band components were assigned to fragments of polymeric chains. The temperature behavior of the bands in the range 100-300 K was investigated. © 2010 Allerton Press, Inc

The local dynamics of polyetherimides: Conformational probes, IR Fourier transform spectra, and quantum-chemical calculations

The IR Fourier transform absorption spectra were used to study the rotational mobility of macromolecule fragments (local dynamics) of several vitreous polyetherimides by the method of conformational probes. The temperatures of the freezing of conformational equilibria of probes were determined. The IR spectra of diphenyl ether, 2,2-diphenylpropane, phthalimide, and N-phthalimide were studied; these molecules were used as models of fragments of monomeric units of polyetherimides. Quantum-chemical calculations of the energies and vibrational spectra of these molecules were performed by the B3LYP method with the 6-31G(d,p) basis set. The rotational mobility of benzene rings in the main chain of polyetherimide macromolecules was estimated, and the nature of secondary relaxation transitions was determined. The IR spectra of polyetherimides were interpreted. The rotational mobility of the CH3 and CF3 groups of polyetherimides was estimated from the temperature dependence of absorption band contours of these groups. © 2008 Pleiades Publishing, Ltd