A Bioinformatics System for GC×GC-MS Comprehensive Two-Dimensional Gas Chromatography with Mass Spectrometry

1. A Bioinformatics System for GC×GC-MS Comprehensive Two-Dimensional Gas Chromatography with Mass Spectrometry Qingping Tao and Stephen E. Reichenbach, GC Image LLC A project funded by NSF SBIR Phase IIB Award DMI-0450540, 2/1/05–1/31/08, Topic BT.B Biotechnology – Bioinformatics Contact: GC Image LLC, PO Box 57403, Lincoln NE 68505-7403; Phone: +1.402.310.4503; Email: info@gcimage.com, qtao@gcimage.com, reich@gcimage.com Overview Technical Objectives GC Image LLC develops and sells software that transforms complex data generated by comprehensive two-dimensional gas chromatography (GCxGC) into chemical information. GCxGC is a powerful new technology for chemical separations. Chemical information from GCxGC is the basis for better quality control, greater process yields, new and improved products, higher facility availability, and better monitoring of hazardous and toxic substances. Technical challenges producing chemical information from complex GCxGC data. • Automatically perform more efficient and effective chemical identification for GCxGC and GCxGC-MS by a combined approach using template matching, constraint expressions, and MS library searches. • Support users in developing automated data-processing regimes with tools for constructing and refining multi-type templates and constraint expressions from GCxGC-MS data. • Improve the speed and performance of MS library searches by using information theory and machine learning. • Support automatic separation of co-eluting (i.e., overlapping) GCxGC and GCxGC-MS peaks by a combined approach using multi-dimensional chromatographic deconvolution and spectral unmixing. • Support interactive analyses of co-eluting peaks with tools for multi-dimensional visualizations and modifications. • Develop XML-based structures and tools for GCxGC and GCxGC-MS data, metadata, and information consistent with the developing Analytical Markup Language (AnIML). Technical Results Commercialization Strategy • Technical results include: • Data handling — I/O for many GC and GC/MS file formats • Visualization — 1D, 2D, 3D, and other views • Processing — baseline removal, phase shift, etc. • Analysis — peak detection, quantification, and identification. • Reporting — XML-based reports. • Highlight: Computer Language for Identifying Chemicals (CLIC) [J. Chrom. A, 2005] • Highlight: Smart, Multi-Type Templates [4th Int’l GCxGC Symposium, 2007] Applications in chemical processing, environmental monitoring, pharmacology and health care, defense and security, and essential oils and food production. GC Image LLC partners with Zoex Corporation, GCxGC pioneer which holds or has exclusive licenses for fundamental GCxGC patents. Competitors are licensees of Zoex's GCxGC technologies — Leco and Thermo. GC Image software is the only GCxGC software marketed and sold by Zoex with its GCxGC systems. Zoex has sales channels in Europe and Asia. Zoex and GC Image have or are developing marketing and/or other agreements with major GC and MS vendors including Agilent, Shimadzu, JEOL, and other companies. GC Image is involved in development of standard GCxGC methods (e.g., ASTM). Commercialization Activities Spin-off from the University of Nebraska – Lincoln. SBIR support for R&D has been key to technology innovation and development. Innovations from Phase I were incorporated in first commercial version (FY2003). Innovations from Phase II and Phase IIB (to-date) have been incorporated in subsequent versions (currently, Release 1.8, January 2007). Current retail price is $8K per license.Software is delivered by customer downloads or shipped on CDROM. License protection with USB key. Customers in U.S., Europe, Asia, Latin America, and South Africa. GCImage Software for Comprehensive Two-Dimensional Gas Chromatography