New spectral deconvolution algorithms for the analysis of polycyclic aromatic hydrocarbons and sulfur heterocycles by comprehensive two-dimensional gas chromatography-quadrupole mass spectrometery.

New mass spectral deconvolution algorithms have been developed for comprehensive two-dimensional gas chromatography/quadrupole mass spectrometry (GC × GC/qMS). This paper reports the first use of spectral deconvolution of full scan quadrupole GC × GC/MS data for the quantitative analysis of polycyclic aromatic hydrocarbons (PAH) and polycyclic aromatic sulfur heterocycles (PASH) in coal tar-contaminated soil. A method employing four ions per isomer and multiple fragmentation patterns per alkylated homologue (MFPPH) is used to quantify target compounds. These results are in good agreement with GC/MS concentrations, and an examination of method precision, accuracy, selectivity, and sensitivity is discussed. MFPPH and SIM/1-ion concentration differences are also examined.