DEVELOPMENT OF BIOINFORMATICS FOR GLYCOMICS

这个子项目是许多利用资源的研究子项目之一 由NIH/NCRR资助的中心拨款提供。子项目的主要支持 而子项目的主要调查员可能是由其他来源提供的， 包括其它NIH来源。 列出的子项目总成本可能 代表子项目使用的中心基础设施的估计数量， 而不是由NCRR赠款提供给子项目或子项目工作人员的直接资金。 2010年，我们发布了一个软件工具“Manatee”，用于以有针对性的方式整合LC/MS峰（1）。 该工具用于使用台式计算机快速分析聚糖LC/MS数据集。 在进一步的工作中，我们已经适应了Decon 2LS程序，由Smith和同事在太平洋西北国家实验室开发，用于LC/MS数据集的去卷积。 Decon 2LS接受本地ThermoFisher Scientific质谱仪文件格式。我们正在测试“DeconTools”的alpha版本，这是一个接受原生Agilent质谱仪文件格式的软件版本。 编写名为“化合物读取器”的程序以将来自Decon 2LS去卷积输出文件的峰分配给聚糖组成。 BU生物信息学课程的一年级生物信息学学生团队正在努力将化合物评分功能构建到“化合物阅读器”中，以便于解释复杂的LC/MS数据集。 1. 德莱弗斯，J.，Jacobs，C.，Gindin，Y.，Benson，G.，斯台普斯，G.，和Zaia，J.（2011）Targeted analysis of glycomics liquid chromatography/mass spectrometry data，Anal Bioanal Chem 399，727-735.

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. During 2010, we published a software tool "Manatee" for integrating LC/MS peaks in a targeted fashion (1). This tool is used for rapid analysis of glycan LC/MS datasets using a desktop computer. In further work, we have adapted the Decon2LS program, developed by Smith and co-workers at the Pacific Northwest National Laboratory, for deconvolution of LC/MS datasets. Decon2LS accepts native ThermoFisher Scientific mass spectrometer file format. We are testing an alpha version of "DeconTools", a version of this software that accepts native Agilent mass spectrometer file formats. A program called "Compound Reader" was written to assign peaks from the Decon2LS deconvoluted output file to glycan compositions. A team of first year bioinformatics students in the BU Bioinformatics program is now working to build compound scoring functions into the "Compound Reader" in order to facilitate interpretation of complex LC/MS data sets. 1. Dreyfuss, J., Jacobs, C., Gindin, Y., Benson, G., Staples, G., and Zaia, J. (2011) Targeted analysis of glycomics liquid chromatography/mass spectrometry data, Anal Bioanal Chem 399, 727-735.