Simulation of time-resolved vibronic spectra and the possibility of analyzing molecules with similar spectral properties

Abstract

Abstract-The possibility of using time-resolved vibronic spectroscopy for spectral analysis of mixtures of chemical compounds with similar optical properties, when traditional methods (based on stedy-state spectra) are inefficient, is demonstrated by using the method of computer simulation. The analysis is carried out by the example of molecules of a series of polyenes (butadiene, hexadiene, octatetraene, decapentaene, and decatetraene), their various cis-and trans-rotational isomers, and phenyl-substituted polyenes. Ranges of relative concentrations of molecules similar in their spectral properties, where reliable interpretation of time-resolved spectra of mixtures and both qualitative and quantitative analyses are possible, are determined. The use of computer simulation methods for optimizing full-scale experiments in femtosecond spectroscopy is shown to hold much promise. © 2002 MAIK "Nauka/Interperiodica".

Independent components in spectroscopic analysis of complex mixtures

“…To examine the applicability of ICA in qualitative and quantitative analysis of PAHs we decomposed various multicomponent mixtures with different composition (up to 6 substances). The following compounds were chosen in our analysis: anthracene (1), pyrene (2), phenantrene (3), benz[a]antracene (4), benz[a]phenantrene (5), fluorantene ( 6), 1-aminopyrene ( 7), 1-bromopyrene ( 8), 1pyrenecarboxyaldehyde (9). Mixtures were diversified in the number of components and composition.…”

“…Taking persistent molecular transformations into account, the actual number is unknown and is growing. Furthermore, it turned out that the use of time-resolved spectra [3][4][5] opens up an opportunity to make mixture analysis completely free of standards (based on experimental data only). This has been shown possible due to the information presented by the dynamics of spectral lines [6][7][8].…”