Methods, systems, and computer program products for producing theoretical mass spectral fragmentation patterns of chemical structures
US7801684B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Apr 22, 2005 |
| Grant date | Sep 21, 2010 |
| Priority date | — |
| Expiry date | Jul 22, 2029 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/70
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
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.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.