Selective Display of GC/MS Data for Compound Class Analysis and Background Correction

Selective detection of classes of chemical compounds by gas chromatography/mass spectrometry/pattern recognition: polycyclic aromatic hydrocarbons and alkanes

“…feature have been eliminated if the mass spectral evidence of the feature was found low and/or computation time was excessively high. 4. Feature selection by step 1 to 3 resulted in several different sets of features (depending on several subjective decisions).…”

“…But only a few methods are suitable for the processing of large data sets containing several thousand spectra as obtained in GC/MS experiments. The summing of mass chromatograms for selected masses (4) and other arithmetic combi- nations (5) have been proposed for a selective detection of classes of chemical compounds. Franzen (6) mentioned the applicability of pattern recognition methods for the classification of spectra series, and Varmuza (7) used a linear learning machine for an automatic recognition of aromatic compounds in simulated GC/MS data.…”