Date on Master's Thesis/Doctoral Dissertation

12-2006

Document Type

Master's Thesis

Degree Name

M. Eng.

Department

Computer Engineering and Computer Science

Committee Chair

Desoky, Ahmed H.

Subject

Nuclear magnetic resonance spectroscopy; Spectrum analysis--Data processing

Abstract

Since its development, nuclear magnetic resonance (NMR) has become one of the primary methods of chemists for structure elucidation, which is the determination of a compound's molecular structure. Current software packages enable scientists to visualize the raw data produced by the spectrometer so that they can manually determine a compound's component parts. This is accomplished by manually comparing the spectrum of the mixture with various reference materials believed to be present. But these software packages can be expanded to do even more. It is the purpose of this thesis to provide an automated analysis package capable of analyzing a mixture spectrum for the components contained within it and at what concentration. Future enhancements include the development of a centralized database can can archive spectral information for known reference materials and expansion of the proposed method from one dimension to multiple dimensions. The reference materials used tend to be pure compounds.

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