Topological Fragment Spectra (TFS) Peak Identification System for Chemical Structure Data Mining

Satoshi FUJISHIMA and Yoshimasa TAKAHASHI*

Department of Knowledge-based Information Engineering, Toyohashi University of Technology,
1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan

(Received: October 20, 2003; Accepted for publication: December 11, 2003; Published on Web: March 12, 2004)

We have developed a peak identification system for topological fragment spectra (TFS) to support data analysis and knowledge discovery in chemical data mining. A chemical structure can be submitted to the system using a incorporated chemical structure editor. The system can generate the TFS of the molecule and display it on the screen automatically. The peak of interest can be specified on the screen by using a pointing device. Then, structural fragments corresponding to the peak are displayed. The system can also generate synthetic spectra for a series of chemical structures, and is able to analyze their peaks as well. The details of the system and algorithms are described with illustrative examples.

Keywords: Data mining, Structural similarity, Fragment analysis, TFS, Peak identification

Abstract in Japanese

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