ANYL 392 |
| This paper describes a powerful framework for analyzing data from comprehensive two-dimensional gas chromatography with mass spectrometry (GCxGC-MS). GCxGC-MS is an emerging technology that provides greater separation capacity, improved signal-to-noise ratio, and higher-dimensional chemical ordering. Innovative methods are required to analyze complex data produced by GCxGC-MS. Constrained, multi-type templates provide a powerful framework for chemical identification. Templates are two-dimensional patterns defined in the retention-time plane. Multi-type templates contain prospective peaks, geometric objects to delineate groups of peaks, and annotations such as text labels and chemical structure diagrams. Pattern matching determines a retention-time transformation that fits the template to peaks in the target data. Constraints in the Computer Language to Identify Chemicals (CLIC) ensure that matched target peaks are consistent with expressions in the template. When the template matching is confirmed, peak metadata (such as chemical identity), geometric objects, and annotations are copied from the template to the target data. |
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Analytical Approaches
8:30 AM-12:00 PM, Thursday, 30 March 2006 Georgia World Congress Center -- B215, Oral
Division of Analytical Chemistry |