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

本小企业创新研究（SBIR）第一阶段项目提出开发一个生物信息学系统，用于分析综合二维气相色谱质谱（GCxGC-MS）的数据。全二维气相色谱（GCxGC）是一种新兴技术，与传统GC相比，其分离能力成倍增加。质谱（MS）是一种很有前途的工具，可用于计算机辅助和自动分析极其复杂的GCxGC分离，但目前还没有专门设计用于处理GCxGC-MS产生的数据的生物信息学软件。用于操作GCxGC-MS数据的语言;以及用于构造GCxGC-MS数据和元数据的方案。一个原型系统将展示GCxGC-MS数据分析在复杂的环境和健康检测中识别有毒化学品的重要性。该项目的商业应用是在GC x GC-MS的科学软件领域。GC的商业应用包括分析石油和化学加工、环境样品、食品和饮料、香料、健康相关测试、制药、和毒素（包括化学战剂）。从GCxGC-MS数据中计算机辅助和自动识别化学成分的软件的可用性将促进在使用传统GC的实验室中采用GCxGC技术，并将有助于开发需要上级分离性能的新市场。

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.