首页>
外国专利>
METHODS, SYSTEMS, AND COMPUTER PROGRAM PRODUCTS FOR PRODUCING THEORETICAL MASS SPECTRAL FRAGMENTATION PATTERNS OF CHEMICAL STRUCTURES
METHODS, SYSTEMS, AND COMPUTER PROGRAM PRODUCTS FOR PRODUCING THEORETICAL MASS SPECTRAL FRAGMENTATION PATTERNS OF CHEMICAL STRUCTURES
展开▼
机译:用于生产化学结构的理论质量谱碎片模式的方法,系统和计算机程序产品
展开▼
页面导航
摘要
著录项
相似文献
摘要
Methods, systems, and computer program products for generating theoretical mass spectral fragmentation patterns of a chemical structure is provided. The method includes obtaining a description of a chemical structure and generating, from the description, a list of chemical structure information. A binary tree data structure is used to organize the list of chemical structure information. The binary tree data structure may be fragmented by determining, based on a set of predetermined rules, a fragmentation point between two nodes in the binary tree data structure thereby dividing the binary tree data structure into a fragment and a complement. The molecular formula and molecular weight of each fragment is determined. The binary tree data structure is traversed and appropriate fragmentation rules are applied to produce a plurality of theoretical molecular fragments.
展开▼