Stochastic Dynamics Mass Spectrometric Analysis of Ozone Depletion Reactions of Pharmaceutics

Pharmaceutical xenobiotics at ng·L−1 concentration levels occur in environmental aquatics as metabolized or unchanged chemicals, due to human and animal excretion. Wastewater plants treat polluted sewage waters. Despite this, transformed pollutants are released into the environmental aquatics. Ozonation is utilized for therapeutic purposes. It is based on ion-radicals from O3 and organic matter. Details on the mechanistic aspects of degradation reactions of pharmaceuticals due to ozonation are crucial in elaborating precise kinetic models for real process monitoring and optimizing cleanup technologies used in sludge and wastewater plants. It is relevant to environmental chemistry, chemical engineering, and process control; thus, improving real industrial-scale technologies. This study first applies an innovative stochastic dynamics mass spectrometric model formula to ozonation processes of metronidazole and carbamazepine. It uses ultra-high resolution electrospray ionization mass spectrometry, high-accuracy approaches to quantum chemistry, and chemometrics. The quantification of metronidazole via the innovative formula, thus, assessing relation D″SD = f(conc.), yields excellent performances |r| = 0.99979. The mass spectrometric-based structural analysis shows |r| = 0.93957. These excellent performances of examining the very complex case of ozonation reaction of metronidazole highlight that the novel stochastic dynamics tool is the only currently available method for processing of mass spectrometric data on fluctuations of low intensity analyte peaks; thus, producing not only exact quantitative, but also 3D molecular structural analysis of species. The reported performances underline the innovative formula as a prospective novel approach to both the fundamental analytical sciences and industry.