Study And Design Of "Computer-aided IR Spectrum-Identifying Compound Structure And Cheminformatics Searching System"

IR spectrum is a common instrument for chemical study. To chemical researcher, the relationship between IR spectrum and compound structure is very useful. However, the whole process of spectrum-structure relationship interpretation is still based on human experience until now. Although the interpretation can explain the spectrum-structure mapping satisfactorily, it's really too overloaded with details. Hence the interpretation process based on computer will be in a more convenient and fast manner.Meanwhile, scientists require to use the information management software more and more. Comprehensively reliable data searching is the indispensable tool for fruitful research. To chemical researcher, chemical information researching have great help to their research.The software system employs computer technology into chemical field. In the first part, probing for a new solution to interpret IR spectrum of organic compounds. The first step deals with extracting IUPAC name of a compound, then translating it into graph data structure. The second step deals with drawing the chemical structure in Windows forms with VC++.NET.In the second part, the access for chemical structure information was realized through MDL Direct provided by Elsevier MDL based on Oracle for VC-H-.NET platform. And the substructure search based on the substructure edited by clientwas realized in this Windows application. The search result is displayed in the MDL Draw component. All of these functions have been realized for IE by using ASP.NET, JavaScript and HTML.