Ultra resolution chemical fingerprinting of dense non-aqueous phase liquids from manufactured gas plants by reversed phase comprehensive two-dimensional gas chromatography

Pyrolysis GC–MS for the rapid environmental forensic screening of contaminated brownfield soil

“…3b). These data are consistent with a coal tar molecular signature (Domínguez et al, 1996;D'Affonseca et al, 2008;Birak and Miller, 2009;Coulon et al, 2009;McGregor et al, 2011). Compounds identified as naphthylmethylnaphthalene isomers in the soil pyrolyzate (also detected in the aromatic fraction, Figs.…”

Qualitative and quantitative approaches in comprehensive two-dimensional gas chromatography

“…Groeger et al used partial least squares discriminate analysis (PLSDA) to determine the differences between different brands of cigarettes [54]. McGregor et al used GC × GC fingerprinting analysis and PCA score plots to compare coal tar from different former manufacturing gas plants [56]. The method allowed them to determine the differences between samples from different sites and even the identification of sources.…”

“…Chemometrics uses mathematical techniques to extract useful information from datasets. As seen in Section 3.5, chemometric techniques, such as principle component analysis (PCA) and component discriminate analysis (PCDA), have been used to find similarities and differences between samples [54][55][56][57][58]. Chemometrics techniques that simultaneously deconvolute and quantitate have been reported in GC × GC such as the generalized rank annihilation method (GRAM) and parallel factor analysis (PARAFAC) [48,[59][60][61][62].…”

Application of mass spectrometry in the characterization of chemicals in coal‐derived liquids

“…GC × GC‐TOFMS allows not only the chromatographic separation of various SCCs from each other but also the separation of SCCs from aromatic hydrocarbons and phenols, which cannot be achieved by GC/MS. McGregor et al () found that GC × GC‐TOFMS using two different column configurations (normal or reversed phase) both show great power in separating isomers of C 2 ‐ and C 3 ‐benzothiophenes, respectively, allowing the straightforward identification of the isomers. Some thiophenes and benzothiophenes in liquids from lignite pyrolysis were detected by GC × GC‐TOFMS and used as reference compounds to assign to corresponding classes with low classification error by the approach of linear discrimination analysis (Rathsack & Otto, ).…”

“…(4) Comparison of molecular compositions in CDLs before and after upgrading process (5) HCCs identification in CDLs; HCCs have been reported in other complex organic mixtures using GC × GC‐TOFMS (Adahchour et al, , ), but no publications have been found to analyze HCCs in any CDLs with GC × GC‐TOFMS. (6) Using new data processing and principal component analysis approaches (Castillo et al, ; McGregor et al, , ; Rathsack & Otto, ) to make data processing of GC × GC‐TOFMS analysis and component classification simplified; (7) combined use of other MS techniques with GC × GC‐TOFMS to achieve more completely molecular characterization of chemicals in CDLs.…”