COMPUTER ASSISTED STRUCTURAL CHARACTERIZATION OF OLIGOSACCHARIDES

低聚糖的计算机辅助结构表征

• 批准号: 6653524
• 负责人: FARAMARZ VALAFAR
• 金额: $ 28.8万
• 依托单位: UNIVERSITY OF GEORGIA
• 依托单位国家: 美国
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-08-01 至 2003-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6653524
• 关键词: bioengineering /biomedical engineering; biological products; biomedical resource; carbohydrates; computers; model design /development; molecular biology information system; technology /technique

The specific aim of this project is to develop computer-assisted methods for structural characterization of oligosaccharides. This project has focused on developing a World Wide Web (WWW)-based database system for analytical information processing and classification called the Complex Carbohydrate Research Center-Neural Network (CCRC-Net) system. CCRC-Net is designed so that scientists can submit a spectrum of a carbohydrate for identification using the CCRC's patented pattern recognition technology to compare the submitted spectrum to those in the database(s). From the "query spectrum" CCRC-Net produces a "results page" giving a "hit list" of those carbohydrates identical to or most closely resembling the attributes of the query spectrum. Links have been established between CCRC-Net and the Complex Carbohydrate Structure Database (CCSD) and its CarbBank search program. The CCSD/CarbBank now resides on the CCRC's Web site and will also be functionally integrated on the Web with other biosequence and informatic databases such as Medline. The CCRC-Net provides scientists access to a group of databases and their artificial neural network search engines for spectral classification and compound identification of carbohydrates. CCRC-Net is a client-server system that is computer platform-independent. The only requirement is that the user have a graphical Web browser (e.g., Netscape, Microsoft's Internet Explorer, Mosaic). CCRC-Net is designed in a "fractal parallel distributed" manner so that the system can accommodate expansion at any level without compromising its performance in a manner that is completely transparent to the user. Therefore, it is a "distributed" system whose modules, data, or services could reside anywhere in the world. CCRC-Net currently has six databases and six artificial neural network search engines (one for each database) available via the WWW. The six databases contain (i) combined gas chromatography-electron impact mass spectra of partially methylated alditol acetates (GC-EIMS of PMAAs), (ii) 1H-NMR (proton nuclear magnetic resonance) spectra of xyloglucan oligosaccharide residues, (iii and iv) a large (67 structures) and a small (23 structures) group of 1H-NMR spectra of the N-linked oligosaccharide side chains of glycoproteins, (v) 1H-NMR spectra of glucuronoxylomannans (GXMs) from Cryptococcus neoformans, and (vi) gas chromatography-electrospray ionization mass spectra (GC-EIMS) of partially methylated anhydroalditols generated by reductive cleavage of complex carbohydrates. CCRC-Net's restructured graphical user interface utilizes JAVA applets for more intuitive interaction for users. One-button clicks on such tasks as local directory browsing and file transfer provide streamlined acces s to these functions. CCRC-Net also has a JAVA spectrum viewer. The goal of this project is to build the fractal infrastructure (backbone) of CCRC-Net. New databases (virtual data modules, VDM) and search engines (virtual search modules, VSM) plug into the backbone (software infrastructure) which in turn provides connectivity between the new module and other CCRC-Net modules. A manuscript describing this work is being prepared.

该项目的具体目标是开发计算机辅助 寡糖结构表征的方法。 这 项目重点开发基于万维网 (WWW) 的 用于分析信息处理和 分类称为复杂碳水化合物研究中心-神经 网络（CCRC-Net）系统。 CCRC-Net 的设计目的是让科学家 可以提交碳水化合物的光谱以使用以下方法进行识别 CCRC的专利模式识别技术比较 将频谱提交给数据库中的频谱。 从“查询 频谱”CCRC-Net 生成一个“结果页面”，给出“命中列表” 那些与碳水化合物相同或最相似的碳水化合物 查询谱的属性。 之间已建立链接 CCRC-Net 和复杂碳水化合物结构数据库 (CCSD) 以及 它的CarbBank搜索程序。 CCSD/CarbBank 现在位于 CCRC的网站也将在功能上集成到Web上 与其他生物序列和信息数据库（例如 Medline）。 这 CCRC-Net 为科学家提供了访问一组数据库及其 用于光谱分类的人工神经网络搜索引擎 以及碳水化合物的化合物鉴定。 CCRC-Net 是一个 独立于计算机平台的客户端-服务器系统。 唯一的 要求是用户拥有图形 Web 浏览器（例如， Netscape、微软的 Internet Explorer、Mosaic）。 CCRC-Net 是 以“分形并行分布式”方式设计，使得系统 可以适应任何级别的扩展而不影响其 以对用户完全透明的方式执行性能。 因此，它是一个“分布式”系统，其模块、数据或 服务可以驻留在世界任何地方。 CCRC-Net目前有 六个数据库和六个人工神经网络搜索引擎（一个 对于每个数据库）可通过 WWW 获取。 这六个数据库包含 (i) 组合气相色谱-电子轰击质谱 部分甲基化糖醇乙酸酯（PMAA 的 GC-EIMS），(ii) 1H-NMR 木葡聚糖（质子核磁共振）光谱 寡糖残基，（iii 和 iv）一个大的（67 个结构）和一个 N-连接的小（23个结构）组1H-NMR谱 糖蛋白的寡糖侧链，(v) 1H-NMR 谱 来自新生隐球菌的葡萄糖醛酸木甘露聚糖 (GXM)，和 (vi) 气体 色谱-电喷雾电离质谱 (GC-EIMS) 通过还原裂解产生部分甲基化的脱水糖醇 复合碳水化合物。 CCRC-Net的重构图形用户 界面利用 JAVA 小程序实现更直观的交互 用户。 一键点击本地目录浏览等任务 和文件传输提供了对这些功能的简化访问。 CCRC-Net 还具有 JAVA 频谱查看器。 该项目的目标是 构建CCRC-Net的分形基础设施（骨干）。 新的 数据库（虚拟数据模块，VDM）和搜索引擎（虚拟 搜索模块、VSM）插入主干（软件基础设施） 这反过来又提供了新模块和其他模块之间的连接 CCRC-Net 模块。 描述这项工作的手稿正在 准备好了。