A Chromatography Data System with Integrated Molecular Structure Management
Antony Williams, Chief Science Officer, Advanced Chemistry Development,
110 Yonge Street, 14th floor
Toronto, Ontario M5C 1T4, Canada
September 10th 1999
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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