Paper Info
Title
Structural interpretation of a topological index. 1. External factor variable connectivity index (EFVCI).
Abstract
The external factor variable connectivity index (EFVCI) is interpreted by mining out the structural features hidden in the space spanned by the EFVCI indices through projection pursuit combining with number-theory net (NT-net) on the unit sphere U(Us). Projection pursuit is concerned with "interesting" projections of high-dimensional data sets to machine-pick "interesting" low-dimensional projections of a high-dimensional point cloud by numerically maximizing a certain objective function or projection index. At first, the optimal EFVCI index reaches to -0.80 in the correlation with a retention index of 207 hydrocarbons produced by insects. The EFVCI indices, with regression results of R = 0.99998, s = 3.49, RMSECV = 3.90, and F = 7.9560e + 005. obtain high regression quality. The model is proven valid by leave-one-out cross validation. Second, the EFVCI index is interpreted by the structure information, that is, size, branch number, graph center. and branching position of topological structures, which is searched out on the unit sphere U(U-s) by projection pursuit. Finally, the interpretation information is used to discover some chemical knowledge concerning the variation of the retention index with the change in chemical structures.
Year
DOI
Venue
2004
10.1021/ci034225f
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
Keywords
Field
DocType
topological index,indexation
Graph center,Data set,Combinatorics,Projection pursuit,Regression,Point cloud,Cross-validation,Topological index,Mathematics,Unit sphere
Journal
Volume
Issue
ISSN
44
2
0095-2338
Citations 
PageRank 
References 
1
0.37
14
Authors
5
Name
Order
Citations
PageRank
Qian-Nan Hu1102.11
Yi-Zeng Liang213311.83
Xiao-Ling Peng371.59
Hong Yin410.37
Kai-Tai Fang516523.65