COMPUTER-ASSISTED INTERPRETATION OF MASS-SPECTROMETRY MASS-SPECTROMETRY DATA OF POTENTIALLY HAZARDOUS ENVIRONMENTAL COMPOUNDS

The recent development of tandem mass spectrometry (MS), with much hig her information content in the mass spectrum, makes it possible to obt ain higher identification accuracy compared to that obtained with one- dimensional mass spectra. We have begun a project to explore the use o f computational pattern recognition methods to identify compounds from their tandem mass, or MS-MS, spectra. We have obtained MS-MS spectra of several potentially hazardous polycyclic aromatic hydrocarbons and other compounds of environmental interest and applied pattern recognit ion to these spectra. Some of our recent findings are discussed below.