Chemistry Commons^™

Bayesian Analytical Approaches For Metabolomics : A Novel Method For Molecular Structure-Informed Metabolite Interaction Modeling, A Novel Diagnostic Model For Differentiating Myocardial Infarction Type, And Approaches For Compound Identification Given Mass Spectrometry Data., Patrick J. Trainor

Electronic Theses and Dissertations

Metabolomics, the study of small molecules in biological systems, has enjoyed great success in enabling researchers to examine disease-associated metabolic dysregulation and has been utilized for the discovery biomarkers of disease and phenotypic states. In spite of recent technological advances in the analytical platforms utilized in metabolomics and the proliferation of tools for the analysis of metabolomics data, significant challenges in metabolomics data analyses remain. In this dissertation, we present three of these challenges and Bayesian methodological solutions for each. In the first part we develop a new methodology to serve a basis for making higher order inferences in metabolomics, …

Quantum Chemical Analysis Of Stable Noble Gas Cations For Astrochemical Detection, Carlie M. Novak

Honors College Theses

The search for possible, natural, noble gas molecules has led to quantum chemical, spectroscopic analysis of NeCCH+, ArNH+ ArCCH+, and ArCN+. Each of these systems have been previously shown to be a stable minimum on its respective potential energy surface. However, no spectroscopic data are available for laboratory detection or interstellar observation of these species, and the interstellar medium may be the most likely place, in nature, where these noble gas cations are found. The bent shape of NeCCH+ is confirmed here with a fairly large dipole moment and a bright C -- H stretching frequency at 3101.9 cm^{-1 …}

Synthesis And Evaluation Of Acetylcholine Molecularly Imprinted Polymers, Nathaniel Donald Thiemann

Masters Theses

Polymers imprinted with acetylcholine during synthesis were prepared in order to evaluate their potential for implementation as a novel recognition element in acetylcholine biosensors. Biosensors, such as the glucose monitor, are used to rapidly detect and quantify a target analyte. Acetylcholine biosensors have already been produced using enzymatic recognition elements, but they are currently expensive and plagued by short viability. Molecularly imprinted polymers are not only cheap and durable, but have also been successfully used as a recognition element in biosensors for other analytes. Therefore, computational tools were used to rationally design acetylcholine molecularly imprinted polymers. Three chemicals, itaconic acid, …

Wildfire Emissions In The Context Of Global Change And The Implications For Mercury Pollution, Aditya Kumar

Dissertations, Master's Theses and Master's Reports

Wildfires are episodic disturbances that exert a significant influence on the Earth system. They emit substantial amounts of atmospheric pollutants, which can impact atmospheric chemistry/composition and the Earth’s climate at the global and regional scales. This work presents a collection of studies aimed at better estimating wildfire emissions of atmospheric pollutants, quantifying their impacts on remote ecosystems and determining the implications of 2000s-2050s global environmental change (land use/land cover, climate) for wildfire emissions following the Intergovernmental Panel on Climate Change (IPCC) A1B socioeconomic scenario.

A global fire emissions model is developed to compile global wildfire emission inventories for major atmospheric …