Identification of components in mixtures by a mathematical analysis of mass spectral data

Abstract

Mathematical techniques for the identification of components in mixtures from the mass spectra of a series of related mixtures are described. The approach is analogous to library search methods in that spectra from a reference collection are compared with a multidimensional unknown. Searches are conducted with a library file containing approximately 17000 mass spectra. Results for the analyses of several mixtures are reported, to illustrate the effectiveness of the method.