A Bioinformatics System for GCGCMS

1
A Bioinformatics System for GCGC-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, 2/1/051/31/08,
Topic BT.B Biotechnology Bioinformatics Contact
GC Image LLC, PO Box 57403, Lincoln NE
68505-7403 Phone [phone] Email
info_at_gcimage.com, qtao_at_gcimage.com,
reich_at_gcimage.com
Technical Objectives
Overview

• 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).

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.
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 Intl
  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 RD has been key to
technology innovation and development. Innovation
s 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.
GC Image Software for Comprehensive
Two-Dimensional Gas Chromatography