Computer search for solvent and solute parameters that determine partition data

Yoelit Migron, Yizhak Marcus*, Marian Dodu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Migron, Y., Marcus, Y. and Dodu, M., 1994. Computer Search for solvent and solute parameters that determine partition data. Chemometrics and Intelligent Laboratory Systems, 22: 191-197. Solute partitioning between water-immiscible organic solvents and water can be summarized by the matrix product D = PCQT. Here P is the matrix of solute properties, Q is that of solvent properties (QT is its transpose), and C describes the weight of each contribution to the data (log partition coefficient) matrix D. Factor analysis, employing singular value decomposition, yields an 'improved' data matrix D and an 'improved' matrix C. Factor analysis and target factor analysis, applied to the 28 × 9 matrix D, showed that there are three principal factors and allowed their selection from among the various parameters offered for this analysis.

Original languageEnglish
Pages (from-to)191-197
Number of pages7
JournalChemometrics and Intelligent Laboratory Systems
Volume22
Issue number2
DOIs
StatePublished - Feb 1994

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