Analysis of the Flow Patterns of Liquid Organic Compounds between Blade Electrodes by Classification Models

Yoshio Iwai, Kohei Yoshida, Yasuhiko Arai, Gerrit Schüürmann, Björn Loeprecht, Walter M.F. Fabian, Takahiro Suzuki

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The flow patterns of 20 organic liquids with diverse structures and functionalities between electrodes were measured under a dc electric field. The results clearly showed the existence of a strong relationship between the flow pattern of a compound and its molecular structure. On the basis of a variety of 23 molecular descriptors including those obtained by quantum-chemical calculations, multiple regression analysis and discriminant analysis were applied to identify the significant factors contributing to the flow patterns. For the flow rate dipole moment, nucleophilic delocalizability and lipophilicity as expressed by the 1-octanol/water partition coefficient were found to be the key factors as judged by a five-value regression model with a squared correlation coefficient (r2) of 0.881. For the direction of the flow, just two quantum-chemical parameters, namely, absolute hardness and the self-polarizability normalized by molecular volume, were identified as significant factors by using linear discriminant analysis. The numbers of misclassified compounds were only one and two for training and prediction (leave-one-out cross-validation), respectively, by the best discriminant model.

Original languageEnglish
Pages (from-to)988-993
Number of pages6
JournalJournal of Chemical Information and Computer Sciences
Volume40
Issue number4
DOIs
Publication statusPublished - Jan 1 2000

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Information Systems
  • Computer Science Applications
  • Computational Theory and Mathematics

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