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

这个小企业创新研究（SBIR）二期项目建议使用生物信息学将综合二维气相色谱-质谱（GCxGC-MS）产生的复杂数据转化为可用的化学信息。GCxGC-MS是一种新兴的化学分离技术，与传统GC相比，它提供了一个数量级的分离能力增加。第一阶段的结果证明了利用生物信息学自动识别GCxGC-MS分析的复杂基质中的化学成分的可行性。第二阶段将开展进一步的理论和实验研究，以开发更广泛使用GCxGC-MS系统的解决方案。该项目的主要目标包括：(a)开发一种结合三种方法的混合方法，从GCxGC-MS数据中进行化学鉴定；(b)建立GCxGC-MS共洗脱分析的数学基础和实用算法；(3)开发新的XML技术，用于共享和分布式GCxGC-MS数据、元数据和信息。该项目的商业影响将是为新一代分析仪器开发信息技术。GCxGC-MS系统很可能占据现有气相色谱市场的重要份额，目前每年超过10亿美元，并在需要卓越分离的应用中开辟新市场。这些具有重要社会效益的应用将包括空气、水和土壤的环境监测；食品、香精、香料和精油的开发和加工；石油和工业化学品加工；血液、尿液、牛奶和呼吸样本的卫生保健化验；以及药物和草药的分析和发现。

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.