title: A simple method to extract spectral parameters using fractional derivative spectrometry.
abstract: The nonlinear fitting method, based on the ordinary least squares approach, is one of several methods that have been applied to fit experimental data into well-known profiles and to estimate their spectral parameters. Besides linearization measurement errors, the main drawback of this approach is the high variance of the spectral parameters to be estimated. This is due to the overlapping of individual components, which leads to ambiguous fitting. In this paper, we propose a simple mathematical tool in terms of a fractional derivative (FD) to determine the overlapping band spectral parameters. This is possible because of several positive effects of FD connected with the behavior of its zero-crossing and maximal amplitude. For acquiring a stable and unbiased FD estimate, we utilize the statistical regularization method and the regularized iterative algorithm when a priori constraints on a sought derivative are available. Along with the well-known distributions such as Lorentzian, Gaussian and their linear combinations, the Tsallis distribution is used as a model to correctly assign overlapping bands. To demonstrate the power of the method, we estimate unresolved band spectral parameters of synthetic and experimental infra-red spectra.
authors.affiliation: Department of Physics, Kazan State University, Kremlevskaya str. 16, Kazan 420008, Russia. red@ksu.ru
authors.forename: S S
authors.initials: SS
authors.lastname: Kharintsev
authors.forename: M Kh
authors.initials: MKh
authors.lastname: Salakhov
mesh_terms: D000465:Algorithms; D005466:Fluorocarbons / Q000737:chemistry; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods / Q000706:statistics & numerical data; D013057:Spectrum Analysis / Q000379:methods* / Q000706:statistics & numerical data
chemical_list: D005466:Fluorocarbons; C095069:2-fluoroethyl bromide