| Autor: |
Derendyaev, B., Makarov, L., Bogdanova, T., Piottukh-Peletskii, V. |
| Zdroj: |
Journal of Structural Chemistry; Mar2001, Vol. 42 Issue 2, p271-280, 10p |
| Abstrakt: |
This paper reports on taxonomy of the structural formulas of organic compounds selected from an IR spectroscopy database (DB) based on the similarity between the query spectrum and DB spectra. Two molecular graph models are compared: connectivity matrix and vector representation (exhaustive set of nonisomorphic connected k-vertex fragments). In both cases, taxonomy according to the shortest distance framework of the distance graph gives a classification of structural analogs into groups (taxons). An analysis of IR spectra and common subgraphs in the respective groups of graphs reveals large structural fragments of the compounds. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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