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Updated: May 20, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
Published on: June 6, 2025
A simplified clustering method for novice narcotic chemists
Kar-Weng Chan1, Guan-Huat Tan, Richard C S Wong
1Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia. chankarweng@yahoo.com
Abstract:
Statistical classification remains the most useful statistical tool for forensic chemists to assess the relationships between samples. Many clustering techniques such as principal component analysis and hierarchical cluster analysis have been employed to analyze chemical data for pattern recognition. Due to the feeble foundation of this statistics knowledge among novice drug chemists, a tetrahedron method was designed to simulate how advanced chemometrics operates. In this paper, the development of the graphical tetrahedron and computational matrices derived from the possible tetrahedrons are discussed. The tetrahedron method was applied to four selected parameters obtained from nine illicit heroin samples. Pattern analysis and mathematical computation of the differences in areas for assessing the dissimilarity between the nine tetrahedrons were found to be user-convenient and straightforward for novice cluster analysts.
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