Structural and Spectral Similarity
نویسندگان
چکیده
A method has been developed for the evaluation of spectral library search methods to measure their capability in giving useful results if the unknown is not contained in the database. The similarities of the chemical structures in the hitlist and the structure of a test compound are measured by the Tanimoto index (calculated for a set of binary substructure descriptors). Results for IR and MS databases show that in general the first hits have highest structural similarity with the unknown. A new type of spectral similarity for MS data is described that improves significantly the structural similarity between the found hits and the unknown.
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تاریخ انتشار 2003