A general treatment of solubility. 3. Principal component analysis (PCA) of the solubilities of diverse solutes in diverse solvents.
A phenomenological study of solubility has been conducted using a combination of quantitative structure-property relationship (QSPR) and principal component analysis (PCA). A solubility database of 4540 experimental data points was used that utilized available experimental data into a matrix of 154 solvents times 397 solutes. Methodology in which QSPR and PCA are combined was developed to predict the missing values and to fill the data matrix. PCA on the resulting filled matrix, where solutes are observations and solvents are variables, shows 92.55% of coverage with three principal components. The corresponding transposed matrix, in which solvents are observations and solutes are variables, showed 62.96% of coverage with four principal components.
Katritzky
Alan R
AR
Florida Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, Florida 32611-7200, USA. katritzky@chem.ufl.edu
Tulp
Indrek
I
Fara
Dan C
DC
Lauria
Antonino
A
Maran
Uko
U
Acree
William E
WE