Congruent strategies for carbohydrate sequencing.: 3.: OSCAR:: An algorithm for assigning oligosaccharide topology from MSn data
Congruent strategies for carbohydrate sequencing.: 3.: OSCAR:: An algorithm for assigning oligosaccharide topology from MSn data
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DOI：
10.1021/ac050726j
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发表时间：
2005-10-01
影响因子：
7.4
通讯作者：
Reinhold, VN
中科院分区：
文献类型：
--
作者：
Lapadula, AJ;Hatcher, PJ;Reinhold, VN
这是第三次在一系列的报告致力于发展一致的战略，碳水化合物测序。之前的两份报告概述了从MSn数据中观察结构细节的策略，并介绍了以自下而上的方法对寡糖测序进行编译、搜索和比较片段谱的工具。在第三次报告中，我们。介绍了我们定义为寡糖子树约束算法（OSCAR）的算法的操作细节。该算法使用可被视为自上而下的测序策略，将分析师选择的MSn离子碎片化途径同化为寡糖拓扑结构（分支和连接）。在一系列逻辑约束的指导下，这种从头算法提供了分子拓扑结构，而无需假定生物合成约束或外部比较。在这个介绍性的研究中，OSCAR被应用到一系列的全甲基化的低聚物和异构体聚糖，拓扑结构被分配在百分之几秒。
This is the third in a sequence of reports devoted to the development of congruent strategies for carbohydrate sequencing. Two previous reports outlined the strategies for observing structural detail from MSn data and introduced tools that compile, search, and compare fragment spectra in a bottom-up approach to oligosaccharide sequencing. In this third report, we. introduce the operational details of an algorithm that we define as the Oligosaccharide Subtree Constraint Algorithm (OSCAR). This algorithm assimilates analyst-selected MSn ion fragmentation pathways into oligosaccharide topology (branching and linkage) using what may be considered a top-down sequencing strategy. Guided by a series of logical constraints, this de novo algorithm provides molecular topology without presumed biosynthetic constraints or external comparisons. In this introductory study, OSCAR is applied to a series of permethylated oligomers and isomeric glycans, and topologies are assigned in a few hundredths of a second.