Comprehensive Profiling of Coal Tar and Crude Oil to Obtain Mass Spectra and Retention Indices for Alkylated PAH Shows Why Current Methods Err

Investigators use C1 to C4 substituted polycyclic aromatic hydrocarbons (PAH) to assess ecological risk and to track fossil fuels and related pollutants in the environment. To quantify these compounds gas chromatography/mass spectrometry (GC/MS) is used. This work demonstrates single ion monitoring...

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Bibliographic Details
Published in:Environmental science & technology 2012-04, Vol.46 (7), p.3935-3942
Main Authors: Zeigler, Christian D, Robbat, Albert
Format: Article
Language:English
Subjects:
Alkylation
Analytical chemistry
Applied sciences
Chemical compounds
Chemistry
Chromatographic methods and physical methods associated with chromatography
Chromatography
Chromatography, Gas
Coal Tar - chemistry
Crude oil
Electrons
Exact sciences and technology
Flame Ionization
Forensic Sciences
Gas chromatographic methods
Global environmental pollution
Mass spectrometry
Mass Spectrometry - methods
Petroleum - analysis
Pollutants
Pollution
Polycyclic aromatic hydrocarbons
Polycyclic Aromatic Hydrocarbons - chemistry
Retention
Sulfur
Toxicology
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Summary:Investigators use C1 to C4 substituted polycyclic aromatic hydrocarbons (PAH) to assess ecological risk and to track fossil fuels and related pollutants in the environment. To quantify these compounds gas chromatography/mass spectrometry (GC/MS) is used. This work demonstrates single ion monitoring (SIM) or extraction (SIE) of full scan data produces inaccurate and imprecise concentration estimates due to incorrect homologue peak assignments. Profiling of coal tar and crude oil by automated sequential GC–GC/MS provided the retention windows and spectral patterns for each homologue to correctly quantify these compounds. Simultaneous pulsed flame photometric (sulfur-specific) detection differentiated PAH from polycyclic aromatic sulfur heterocycles and their alkylated homologues when they eluted within the same retention windows and had common ions. Differences between SIE and spectral deconvolution of GC/MS data based on multiple fragmentation patterns per homologue ranged from a few percent for C1 compounds to hundreds of percent for the higher alkylated homologues. Findings show current methods produce poor quality data adversely affecting forensic investigations, risk assessments, and weathering studies.
ISSN:0013-936X
1520-5851
DOI:10.1021/es2030824