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 polycycl...

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Published in:Analytical chemistry (Washington) 2013-11, Vol.85 (21), p.10369-10376
Main Authors: Antle, Patrick M, Zeigler, Christian D, Gankin, Yuriy, Robbat, Albert
Format: Article
Language:English
Subjects:
Accuracy
Algorithms
Chromatography
Deconvolution
Gas chromatography
Ions
Mass spectrometry
Polycyclic aromatic hydrocarbons
Quadrupoles
Spectra
Sulfur
Two dimensional
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description 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.
doi_str_mv 10.1021/ac402336j
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source American Chemical Society:Jisc Collections:American Chemical Society Read & Publish Agreement 2022-2024 (Reading list)
subjects Accuracy
Algorithms
Chromatography
Deconvolution
Gas chromatography
Ions
Mass spectrometry
Polycyclic aromatic hydrocarbons
Quadrupoles
Spectra
Sulfur
Two dimensional
title New Spectral Deconvolution Algorithms for the Analysis of Polycyclic Aromatic Hydrocarbons and Sulfur Heterocycles by Comprehensive Two-Dimensional Gas Chromatography-Quadrupole Mass Spectrometery
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