COMPUTER-SEARCH FOR SOLVENT AND SOLUTE PARAMETERS THAT DETERMINE PARTITION DATA

Authors
MIGRON Y MARCUS Y DODU M
Citation
Y. Migron et al., COMPUTER-SEARCH FOR SOLVENT AND SOLUTE PARAMETERS THAT DETERMINE PARTITION DATA, Chemometrics and intelligent laboratory systems, 22(2), 1994, pp. 191-197
Citations number
13
Categorie Soggetti
Computer Application, Chemistry & Engineering","Instument & Instrumentation","Chemistry Analytical","Computer Science Artificial Intelligence","Robotics & Automatic Control
Journal title
Chemometrics and intelligent laboratory systems → ACNP
ISSN journal
01697439
Volume
22
Issue
2
Year of publication
1994
Pages
191 - 197
Database
ISI
SICI code
0169-7439(1994)22:2<191:CFSASP>2.0.ZU;2-D
Abstract
Solute partitioning between water-immiscible organic solvents and wate r can be summarized by the matrix product D = PCQ(T). Here P is the ma trix of solute properties, Q is that of solvent properties (Q(T) is it s transpose), and C describes the weight of each contribution to the d ata (log partition coefficient) matrix D. Factor analysis, employing s ingular value decomposition, yields an 'improved' data matrix DBAR and an 'improved' matrix CBAR. Factor analysis and target factor analysis , applied to the 28 x 9 matrix D, showed that there are three principa l factors and allowed their selection from among the various parameter s offered for this analysis.