Evaluation of Automated Spectrum Matching for Survey Identification of Wastewater Components by Gas Chromatography-Mass Spectrometry

摘要

An automated system for extracting spectra and matching them against a library of reference spectra was assembled and tested on 2000 g.c.-m.s. data files over a period of 2.5 years. The files were for actual field samples and were surveyed for all compounds rather than for a target list. No prior assumptions about sample content could be made. The reliability of spectrum matching is shown to be enhanced from the use of retention data accumulated in an historical library. An overall reliability of 71% is shown for matched spectra in field samples as demonstrated by re-processing of sample extracts.