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PATTERN RECOGNITION/EXPERT SYSTEM FOR MASS SPECTRA OF VOLATILE TOXIC AND OTHER ORGANIC COMPOUNDS
Citation:
Scott, D. PATTERN RECOGNITION/EXPERT SYSTEM FOR MASS SPECTRA OF VOLATILE TOXIC AND OTHER ORGANIC COMPOUNDS. U.S. Environmental Protection Agency, Washington, D.C., EPA/600/J-93/322 (NTIS PB93229425).
Description:
A system based on principles of pattern recognition has been developed for identifying toxic and other volatile organic pollutants in complex environmental samples. t interprets the most commonly used monitoring data, mass spectral data, and produces a class designation, an estimate of the molecular weight and, if possible, a target pollutant identity. he system was developed and implemented with a very user friendly expert system which operates by asking questions of the user. he system was designed for samples with low concentrations of pollutants, e.g. ambient air samples. he mass spectra of 74 target and 31 other compounds were used to establish the five target and the one unknown classes. he target classes were nonhalobenzenes; chlorobenzenes; bromoand bromochloro-alkanes/ alkenes; mono- and dichloroalkanes/alkenes; and tri-, tetra- and pentachloro-alkanes/alkenes. he molecular weight is very important in eliminating possible identities for unknown pollutants. his system was extensively tested with mass spectra of potential air pollutants, randomly selected compounds, field gas chromatography/mass spectral air pollutant data and with 54000 other spectra. lassification and identification accuracies from these tests were 90-100 % and 96-100 %, respectively. he resulting system runs on a personal computer and is very fast.