| Analysis of data from chemical spectroscopies with modern computational techniques is presented in this thesis. The goal of the work is to compare the utility of applying two techniques, peak fitting and principal component analysis (PCA), to extract fundamental information from chemical spectra. For peak fitting, the information is primarily the parameters of peaks in a spectrum. For PCA, it is the number of principal components contained within spectra. A package of prior routines (SpXZeigR) developed specifically within Igor Pro to aid in the analysis of spectroscopic data is updated and enhanced. The new software is tested for improved functionality, utility, and flexibility of SpXZeigR. A case study of the analysis of changes in copper spectra due to oxidation of the copper is presented. |
