Gaussian Decomposition vs. Semiclassical Quantum Simulation: Obtaining the High-Order Derivatives of a Spectrum in the Case of Photosynthetic Pigment Optical Properties Studying.

Autor: Razjivin AP; Belozersky Research Institute of Physico-Chemical Biology, Moscow State University, 119992 Moscow, Russia., Kozlovsky VS; Belozersky Research Institute of Physico-Chemical Biology, Moscow State University, 119992 Moscow, Russia., Ashikhmin AA; Institute of Basic Biological Problems, Russian Academy of Sciences, 142290 Pushchino, Russia., Pishchalnikov RY; Prokhorov General Physics Institute of the Russian Academy of Sciences, 119991 Moscow, Russia.
Jazyk: angličtina
Zdroj: Sensors (Basel, Switzerland) [Sensors (Basel)] 2023 Oct 05; Vol. 23 (19). Date of Electronic Publication: 2023 Oct 05.
DOI: 10.3390/s23198248
Abstrakt: In this paper, a procedure for obtaining undistorted high derivatives (up to the eighth order) of the optical absorption spectra of biomolecule pigments has been developed. To assess the effectiveness of the procedure, the theoretical spectra of bacteriochlorophyll a , chlorophyll a , spheroidene, and spheroidenone were simulated by fitting the experimental spectra using the differential evolution algorithm. The experimental spectra were also approximated using sets of Gaussians to calculate the model absorption spectra. Theoretical and model spectra can be differentiated without smoothing (high-frequency noise filtering) to obtain high derivatives. Superimposition of the noise track on the model spectra allows us to obtain test spectra similar to the experimental ones. Comparison of the high derivatives of the model spectra with those of the test spectra allows us to find the optimal parameters of the filter, the application of which leads to minimal differences between the high derivatives of the model and test spectra. For all four studied pigments, it was shown that smoothing the experimental spectra with optimal filters makes it possible to obtain the eighth derivatives of the experimental spectra, which were close to the eighth derivatives of their theoretical spectra.
Databáze: MEDLINE
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