SBIR-STTR Award

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

This Small Business Innovation Research (SBIR) Phase II project proposes to use bioinformatics to transform complex data produced by comprehensive two-dimensional gas chromatography with mass spectrometry (GCxGC-MS) to usable chemical information. GCxGC-MS is an emerging technology for chemical separations that provides an order-of-magnitude increase in separation capacity over traditional GC. Results from Phase I demonstrated the feasibility of using bioinformatics to automatically identify chemical components in complex matrices analyzed by GCxGC-MS. Phase II will carry out further theoretical and experimental research to develop solutions that will enable broader use of GCxGC-MS system. The key project objectives include (a) developing a hybrid method that combines three approaches for chemical identification from GCxGC-MS data, (b) establishing the mathematical foundation and practical algorithms for co-elution analysis in GCxGC-MS, and (3) developing new XML technologies for shared and distributed GCxGC-MS data, metadata, and information. The commercial impact of this project will be to develop information technologies for a new generation of analytical instruments. GCxGC-MS system is likely to capture a significant share of the existing gas chromatography market, currently in excess of $ 1 billion per year, and to open new markets in applications requiring superior separations. These applications with important societal benefits, would include environmental monitoring of air, water, and soil; development and processing of foods, flavors, fragrances, and essential oils; processing of petroleum and industrial chemicals; health-care assays of blood, urine, milk, and breath samples; and analysis and discovery of drugs and medicinal herbs