Retention-time prediction in comprehensive two-dimensional gas chromatography to aid identification of unknown contaminants.

ABSTRACT: Comprehensive two-dimensional (2D) gas chromatography (GC×GC) coupled to mass spectrometry (MS, GC×GC-MS), which enhances selectivity compared to GC-MS analysis, can be used for non-directed analysis (non-target screening) of environmental samples. Additional tools that aid in identifying unknown compounds are needed to handle the large amount of data generated. These tools include retention indices for characterizing relative retention of compounds and prediction of such. In this study, two quantitative structure-retention relationship (QSRR) approaches for prediction of retention times (¹t_R and ²t_R) and indices (linear retention indices (LRIs) and a new polyethylene glycol-based retention index (PEG-²I)) in GC × GC were explored, and

SUBMITTER: Veenaas C 

PROVIDER: S-EPMC6244764 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature