Physical Sciences and Mathematics Commons^™

A Robust And Automated Deconvolution Algorithm Of Peaks In Spectroscopic Data, William Johan Burke Iv

Theses and Dissertations

The huge amount of spectroscopic data in use in metabolomic experiments requires an algorithm that can process the data in an autonomous fashion while providing quality of analysis comparable to manual methods. Scientists need an algorithm that effectively deconvolutes spectroscopic peaks automatically and is resilient to the presence of noise in the data. The algorithm must also provide a simple measure of quality of the deconvolution. The deconvolution algorithm presented in this thesis consists of preprocessing steps, noise removal, peak detection, and function fitting. Both a Fourier Transform and Continuous Wavelet Transform (CWT) method of noise removal were investigated. The …