New Orleans, Louisiana, March 12 - 17, 2000. 50th Pittsburgh Conference "Science for the 21st Century"

A Chromatography Data System with Integrated Molecular Structure Management

Michael McBrien, Antony Williams, and Eduard Kolovanov

Chromatographers, like spectroscopists, utilize their technology to both separate and help identify chemical structures. Commonly spectroscopists have utilized the standard filing system of draws full of spectra with an association of the file number with some textual identifier. It is only recently that tools have become available to allow spectra to be databased in electronic format with associated chemical structures. In this manner the spectroscopist has the opportunity to search the database for related structures or substructures, or spectral features when performing fresh analyses. This approach allows the generation of a legacy database of multiple spectroscopy data thereby building a foundation for future analyses. In theory, such an approach should not be isolated to spectroscopists.

Chromatography Data Systems (CDS) have the general intent of allowing chromatographic data processing, visualization and databasing. One aspect of the CDS that has been ignored is the integration of the chromatogram with chemical structure information. In corporations millions of dollars are invested annually in the installation and maintenance of molecular structure databases, but there are no links between the thousands of chromatograms generated on an annual basis with the chemical structures identified within associated analytical laboratories. The development of a toolkit to allow the association of chemical structures with a chromatogram and ultimately databasing of the resulting information has been sadly lacking. We will report on a software system with integrated processing, databasing and searching by structure, substructure and associated text fields.

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