Searching NMR Databases and Predicting NMR Spectra Over the Web

Val Kulkov, Antony Williams

Abstract

Searching and sharing spectral information in the networked environment has been a traditionally challenging task. Lack of cross-platform, embeddable software tools for visualization and manipulation of complex objects such as spectra and chemical structures still presents a burden for effective information interchange.

On the example of ACD/ILab, http://www.acdlabs.com/ilab/, a Web-based gateway to chemical information resources, we will describe our approach to handling spectral information on the Web. H/C/F/PNMR databases on the ILab are searchable by chemical shifts, structure, substructure, formulae and molecular weight. Simulated H/C/F/PNMR spectra for a known or unknown structure can be obtained by accessing a corresponding server-based prediction engine. For manipulation and visualization of spectra and chemical structures, viewing peak assignments to the corresponding atoms in a molecule we developed a set of Java applets. We will present an XML-based approach to sharing of spectral and structural information on the Web.

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