SBIR Phase I: A Bioinformatics System for GCxGC-MS (Comprehensive Two-Dimensional Gas Chromography)

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This Small Business Innovation Research (SBIR) Phase I project proposes to develop a bioinformatics system for analyzing data from comprehensive two-dimensional gas chromatography with mass spectrometry (GCxGC-MS). Comprehensive two-dimensional gas chromatography (GCxGC) is an emerging technology that provides a multiplicative increase in separation capacity over traditional GC. Mass spectrometry (MS) is a promising tool for computer- assisted and automated analyses of the incredibly complex GCxGC separations, but there is no bioinformatics software designed for working with the data generated by GCxGC-MS. The Phase I project will undertake both experimental and theoretical investigations of graphical user-interfaces for GCxGC-MS data; methods for on-line handling of large GCxGC-MS data-sets ; a language for manipulating GCxGC-MS data ; and schemes for structuring GCxGC-MS data and metadata. A prototype system will demonstrate the significance of GCxGC-MS data analyses for identifying toxic chemicals in complex environmental and health-care assays.The commercial application of this project is in the area of scientific software for GC x GC-MS. Commercial applications of GC include analyses of petroleum and chemical processing, environmental samples, foods and beverages, fragrances, health-related tests, pharmaceuticals, and toxins (including chemical warfare agents). The availability of software for computer-assisted and automated recognition of chemical components from GCxGC-MS data will facilitate adoption of GCxGC technology in laboratories using traditional GC and will contribute to the development of new markets which require superior separation performance.