Innovative stochastic dynamics mass spectrometric equations are utilized to explore the three-dimensional structures of caffeine metabolites and predict their mass spectra. The study focuses on various compounds, including uric acid derivatives, xanthines, and other related substances. Advanced techniques such as ultra-high-resolution electrospray ionization mass spectrometry and ion mobility spectrometry are employed, alongside high-accuracy quantum chemical methods and molecular dynamics. Chemometrics is used to evaluate the statistical correspondence between observed and theoretical data, enhancing the understanding of these molecular structures.
