New Spectral Deconvolution Algorithms for the Analysis of Polycyclic Aromatic Hydrocarbons and Sulfur Heterocycles by Comprehensive Two-Dimensional Gas Chromatography-Quadrupole Mass Spectrometery

Abstract

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.

Retention behavior of isomeric polycyclic aromatic sulfur heterocycles in reversed-phase liquid chromatography

“…In recent decades, PAHs are one of the most studied groups of environmental contaminants because of their high carcinogenic and mutagenic potential [1–4]. However, their sulfur analogues, polycyclic aromatic sulfur heterocycles (PASHs), have received far less attention although their presence has been confirmed in air particulate matter [5, 6], sediments [7–9], coal liquids [10], diesel [9], heavy oil [11], crude oil [9, 11–17], shale oil [10, 12, 15, 18], coal tar [12–15, 19–21], mussels [7, 8], and fish [7, 8]. In addition, their carcinogenic and mutagenic potential have been reported [22, 23].…”

Complete Group-Type Quantification of Petroleum Middle Distillates Based on Comprehensive Two-Dimensional Gas Chromatography Time-of-Flight Mass Spectrometry (GC×GC-TOFMS) and Visual Basic Scripting

“…All these individual analytical methods can be replaced by a comprehensive two-dimensional GC×GC analysis. In numerous previous works, different petrochemical products of fossil and renewable sources have been analyzed using GC×GC with a variety of detection methods, − above all TOFMS and flame ionization detection. − With GC×GC-TOFMS it is possible to get a deeper insight into the chemical composition of complex mixtures, as is the case for petrochemical products, for example concerning biomarkers such as hopanes. , Nevertheless, the analysis of common middle distillates with this method is still an analytical challenge despite modern technology and software. The whole composition of middle distillates can be categorized in more than a dozen substance classes, each containing up to several hundred single compounds.…”

Analysis of Polycyclic Aromatic Hydrocarbons in Ambient Aerosols by Using One-Dimensional and Comprehensive Two-Dimensional Gas Chromatography Combined with Mass Spectrometric Method: A Comparative Study

“…The combined use with TOFMS provides rapid and reliable identification of analytes using their deconvoluted pure mass spectra. The major limitation of qMS is its limited scan rate; therefore, quantification and identification is seriously compromised because of the mass spectral skew due to the variations in ion abundances at different regions of a chromatographic peak [ 31 , 32 ]. The numbers of identified chromatographic peaks analyzed by GC-qMS using the same signal threshold setting from the aerosol samples collected at day and night were 35 and 64, respectively.…”