Math Meets Chemistry: Modeling Dicarboxylic Acid Spectra of Aqueous Phase in the Infrared Region

BSC-Ursa Minor 123

Although there is much research linking climate change and greenhouse gases, there is less information on the effect of atmospheric aerosol particles. Aerosol particles can directly interact with incoming solar radiation and outgoing terrestrial radiation by either absorbing or scattering the radiation, which can cause either a warming or cooling effect at the Earth's surface. The amount of radiation transferred has multiple dependent variables ranging from chemical composition of the particle to its extinction spectrum. In previous studies, the optical properties of short chain C2 - C6 α, ω - dicarboxylic acids, and mixtures thereof, were examined in the infrared light region using Fourier transform infrared (FTIR) spectroscopy. Specifically, five acids of interest - oxalic, malonic, succinic, glutaric, and adipic acids and their respective mixtures, were studied as a function of concentration and phase. In this study, the resulting spectra of the five individual acids and their mixtures were examined to quantitatively and qualitatively identify the components of their spectra through the use of cosine similarities, Fast Fourier Transforms, and linear combinations of spectra. Cosine similarity successfully showed differences between the five pure spectra and their respective mixtures as well as identify troublesome compounds to predict. Linear combinations of measured spectra with extreme concentrations enable the quantification of a given compound’s concentration within the extreme range. The concentration of individual compounds were able to be quantitatively and qualitatively identified from their respective mixtures through the use Fast Fourier Transform of a linear combination with marginal error. Overall, strides towards successfully identifying and predicting spectra of the compounds were made.