Comprehensive two-dimensional gas chromatography as a tool for targeted and non-targeted analysis of contaminants of emerging concern in wastewater.

Wastewater is a major reservoir for chemical contaminants, both anthropogenic and biogenic. Recent chemical and toxicological analysis reveals the abundance and impact of these compounds, often termed contaminants of emerging concern (CECs). Concurrently, incomplete removal of these compounds in wastewater treatment plants sets a precedent for detailed characterisation and monitoring of such substances.

Pixel-based analysis of comprehensive two-dimensional gas chromatograms (color plots) of petroleum: a tutorial.

We demonstrate how to process comprehensive two-dimensional gas chromatograms (GC × GC chromatograms) to remove nonsample information (artifacts), including background and retention time shifts. We also demonstrate how this, combined with further reduction of the influence of irrelevant information, allows for data analysis without integration or peak deconvolution (pixel-based analysis).

Metals and organotins in multiple bivalve species in a one-off global survey.

The Galathea 3 expedition circumnavigated the globe in 2006-2007 and collected marine samples from six continents. Bivalves were collected from harbours, other impacted locations and reference sites, and samples from 57 sites were analyzed for metals and 47 for organotins, to assess current contamination levels on a global scale. Metal concentrations in nine bivalve species were normalised to the Mytilidae family using conversion factors based on cosampled species and literature bioconcentration factors.

Polychlorinated biphenyls, organochlorine pesticides and polycyclic aromatic hydrocarbons in a one-off global survey of bivalves.

During the Danish Galathea 3 expedition, bivalve samples were collected at the Faroe Islands, Greenland, Ghana, South Africa, Australia, Solomon Islands, New Zealand, Chile, US Virgin Islands, Boston, Newfoundland and Shetland Islands and analysed for organochlorines and PAHs. Concentration differences of up to three orders of magnitude were observed, with the highest concentrations at Boston harbour (SPCB 338 ng g(-1) dw, ΣSPAH 5966 ng g(-1) dw) and the Sydney estuary (ΣSPCB 282 ng g(-1) dw, SPAH 1453 ng g(-1) dw). Local impacts were also found for the Greenland capital Nuuk in terms of PCB and PAH levels, while other Greenland samples came closest to representing PAH background levels.

Assessment of oil weathering by gas chromatography-mass spectrometry, time warping and principal component analysis.

Detailed characterization and understanding of oil weathering at the molecular level is an essential part of tiered approaches for forensic oil spill identification, for risk assessment of terrestrial and marine oil spills, and for evaluating effects of bioremediation initiatives. Here, a chemometric-based method is applied to data from two in vitro experiments in order to distinguish the effects of evaporation and dissolution processes on oil composition. The potential of the method for obtaining detailed chemical information of the effects from evaporation and dissolution processes, to determine weathering state and to distinguish between various weathering processes is investigated and discussed.

Characterization, weathering, and application of sesquiterpanes to source identification of spilled lighter petroleum products.

Biomarkers have become increasingly important for identifying the source of spilled oil, due to their specificity and high resistance to biodegradation. The biomarkers most commonly used in forensic investigations are the high molecular weight (MW) tri- and pentacyclic terpanes and steranes. For lighter petroleum products such as jet fuels and diesels, the refining processes remove most high MW biomarkers from the original crude oil feedstock.

Multivariate statistical methods for evaluating biodegradation of mineral oil.

Two methods were developed for evaluating natural attenuation and bioremediation of mineral oil after environmental spills and during in vitro experiments. Gas chromatography-mass spectrometry (GC-MS) in selected ion monitoring (SIM) mode was used to obtain compound-specific data. The chromatographic data were then preprocessed either by calculating the first derivative, retention time alignment and normalization or by peak identification, quantification and calculation of diagnostic ratios within homologue series of polycyclic aromatic compounds (PACs).

Characterization and matching of oil samples using fluorescence spectroscopy and parallel factor analysis.

A novel approach for matching oil samples by fluorescence spectroscopy combined with three-way decomposition of spectra is presented. It offers an objective fingerprinting based on the relative composition of polycyclic aromatic compounds (PACs) in oils. The method is complementary to GC-FID for initial screening of oil samples but can also be used for prescreening in the field, onboard ships, using a portable fluorescence spectrometer.

Chromatographic preprocessing of GC-MS data for analysis of complex chemical mixtures.

Hyphenated analytical techniques such as gas chromatography-mass spectrometry (GC-MS) can provide extensive amounts of analytical data when applied to environmental samples. Quantitative analyses of complex contaminant mixtures by commercial preprocessing software are time-consuming, and baseline distortion and incomplete peak resolution increase the uncertainty and subjectivity of peak quantification. Here, we present a semi-automatic method developed specific for processing complex first-order chromatographic data (e.

Chemical fingerprinting of petroleum biomarkers using time warping and PCA.

A new method for chemical fingerprinting of petroleum biomakers is described. The method consists of GC-MS analysis, preprocessing of GC-MS chromatograms, and principal component analysis (PCA) of selected regions. The preprocessing consists of baseline removal by derivatization, normalization, and alignment using correlation optimized warping.

Integrated methodology for forensic oil spill identification.

A new integrated methodology for forensic oil spill identification is presented. It consists of GC-MS analysis, chromatographic data processing, variable-outlier detection, multivariate data analysis, estimation of uncertainties, and statistical evaluation. The methodology was tested on four groups of diagnostic ratios composed of petroleum biomarkers and ratios within homologous PAH categories.