Computer modeling of standardless molecular spectral analysis of mixtures

The possibility of developing a combined IR-UV-photochemical method of the standardless spectral analysis of a mixture of isomers with similar properties is theoretically justified and a possible method of such analysis is proposed. The necessary condition of the natural design and implementation of the method is carrying out computer experiments based on the theory and methods of calculation of IR and vibronic spectra and the kinetics and quantum yields of photochemical reactions. The efficiency of the inclusion of photochemical transformations of molecules into the analytical procedure is demonstrated. By the arising time dependences of the spectra one can detect the presence of different components in the mixtures and their amounts and extract the corresponding spectral components from the total spectra. This gives a chance to use the elaborated standard methods qualitative and quantitative standardless analysis at the next following stage.