219th ACS Spring Conference, San Francisco, March 2000

A Mass Spectroscopy Data System with Integrated Structure Management

Today's chemists and analysts do not have desktop access to a unifying software tool for MS spectra data from multiple vendors. Another aspect of MS data systems that has been ignored is the integration of the mass spectrum with chemical structure information. A software application has been developed that unifies mass spectral data of various formats (JCAMP, netCDF, Micromass, Finnigan, PE Sciex, ASCII), provides tools for spectral manipulation, molecular formula generation, and attachment of chemical structures for the purpose of on-screen fragmentation assignment, report making, and spectral database building. Databases can be searched by structure, substructure, spectrum, peaks, and up to 16,000 customizable data fields. The system can be expanded to serve as an application for CombiMS data handling, or for NMR, Optical, and LC data management with chemical structures. Fragmentation prediction capabilities will be added in the near future.

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