Automated Screening for Hazardous Components in Complex Mixtures Based on Functional Characteristics Identifiable in GCxGC–TOF-MS Data
The increased resolving power provided by comprehensive two-dimensional gas chromatography (GCxGC) extends the chromatographer's ability to rapidly detect and measure smaller components in complex mixtures beyond that which was possible previously, allowing for the identification of hazardous components in complex mixtures such as foodstuffs or emergency response samples. In target analysis, the increased numbers of peaks resulting from the sample matrix can be largely ignored during the review of data. However, when the nature of the analyte of interest is not entirely known, analysis of the samples might require screening through the entire peak table for compounds with specific chemical characteristics. For example, in the analysis of foodstuffs for pesticides (1,2), GCxGC coupled with a time-of-flight mass spectrometry (GCxGC–TOF-MS) can provide low detection limits for multiple analytes in these complex samples. Yet the question remains as to whether other toxic compounds, not included in the..