You are here:
LARGE SCALE EVALUATION OF A PATTERN RECOGNITION/EXPERT SYSTEM FOR MASS SPECTRAL MOLECULAR WEIGHT ESTIMATION
Citation:
Scott, D. LARGE SCALE EVALUATION OF A PATTERN RECOGNITION/EXPERT SYSTEM FOR MASS SPECTRAL MOLECULAR WEIGHT ESTIMATION. U.S. Environmental Protection Agency, Washington, D.C., EPA/600/J-93/465 (NTIS PB94113081).
Description:
A fast, personal-computer based method of estimating molecular weights of organic compounds from low resolution mass I spectra has been thoroughly evaluated. he method is based on a rule-based pattern,recognition/expert system approach which uses empirical linear corrections which are iteratively applied to two mass spectral features to yield estimates. his technique has been extensively evaluated with 400 spectra of volatile and nonvolatile compounds of environmental and pharmaceutical interest and with-31378 high quality NIST reference spectra of compounds of molecular weight 30-500. or both sets of evaluation spectra the median and average absolute deviations were 1.5-2.0 and 13-17 daltons, respectively. edian errors for spectra with the molecular ion present were ca. twenty times lower than those without the molecular ion. he present system can rapidly produce molecular weight estimates of a wide variety of compounds with median absolute errors of 2 (average 15) daltons. esults with the 106 toxic and related training compounds show a median and average absolute deviation of 0 and 0.6 daltons. opies of the program may be obtained from the EPA author.