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Main Title Application of an Analysis Protocol to Identify Organic Compounds Not Identified By Spectrum Matching. Part 1: Text.
Author Bursey, J. T. ;
CORP Author Research Triangle Inst., Research Triangle Park, NC.;Environmental Research Lab., Athens, GA.
Year Published 1984
Report Number EPA-68-03-2867; EPA-600/4-84-072A;
Stock Number PB84-229715
Additional Subjects Water analysis ; Organic compounds ; Spectrochemical analysis ; Water pollution ; Mass spectra ; Gas chromatography ; Mass spectroscopy ; Infrared spectroscopy ; Sampling ; Industrial wastes ; Chemical analysis ; Water pollution detection ; Computer applications ; High resolution gas chromatography ; High resolution mass spectrometry ; Chemical ionization mass spectroscopy ; Fourier transform spectroscopy ; Publicly owned wastewater treatment
Library Call Number Additional Info Location Last
NTIS  PB84-229715 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 288p
Industrial wastewater survey samples were analyzed for organic compounds not identified by spectrum matching. Analysis of the samples proceeded from an initial packed column GC/MS analysis for Priority Pollutants, through computerized spectrum matching for other compounds, to the present capillary column GC/MS analysis of a chosen set of sample extracts. Attention was focused on the spectra seen to occur frequently, yet not tentatively identified by spectrum matching. A plan for systematic study of these sample components was devised that included, in step-wise fashion, the use of high resolution gas chromatography, high resolution mass spectrometry, chemical ionization mass spectrometry with positive and negative ion detection, and Fourier transform infrared spectroscopy. Sample cleanup was used at all levels to mitigate interference. For 55 extracts in which components of interest were observed, accurate mass measurement was successfully used to generate chemical formulas in 35 cases. Of these, the results of 16 could be narrowed to one or two possibilities each. Tentative structures were proposed in six cases. Conclusions were: (1) that this type of compound/identification effort is very time and labor intensive, (2) that labor costs are high because highly trained and experienced personnel are required, and (3) that the amount of definitive information that can be obtained by application of any one of the analytical techniques discussed above ranges from minimal to extensive but that integration of information often is a complex problem.