Physical Sciences and Mathematics Commons^™

Classification For Mass Spectra And Comprehensive Two-Dimensional Chromatograms, Xue Tian

Department of Computer Science and Engineering: Dissertations, Theses, and Student Research

Mass spectra contain characteristic information regarding the molecular structure and properties of compounds. The mass spectra of compounds from the same chemically related group are similar. Classification is one of the fundamental methodologies for analyzing mass spectral data. The primary goals of classification are to automatically group compounds based on their mass spectra, to find correlation between the properties of compounds and their mass spectra, and to provide a positive identification of unknown compounds.

This dissertation presents a new algorithm for the classification of mass spectra, the most similar neighbor with a probability-based spectrum similarity measure (MSN-PSSM). Experimental results demonstrate …