A General Treatment of Solubility. 3. Principal Component Analysis (PCA) of the Solubilities of Diverse Solutes in Diverse Solvents

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Article discussing a general treatment of solubility and principle component analysis (PCA) of the solubilities of diverse solutes in diverse solvents.

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11 p.

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Katritzky, Alan R.; Tulp, Indrek; Fara, Dan C.; Lauria, Antonino; Maran, Uko, 1966- & Acree, William E. (William Eugene) June 7, 2005.

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Article discussing a general treatment of solubility and principle component analysis (PCA) of the solubilities of diverse solutes in diverse solvents.

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11 p.

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Abstract: A phenomenological study of solubility has been conducted using a combination of quantitative structure‚ąíproperty 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.

Reprinted with permission from the Journal of Chemical Information and Modeling. Copyright 2005 American Chemical Society.

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  • Journal of Chemical Information and Modeling, 2005, Washington DC: American Chemical Society, pp. 913-923

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  • Publication Title: Journal of Chemical Information and Modeling
  • Volume: 45
  • Issue: 4
  • Page Start: 913
  • Page End: 923
  • Peer Reviewed: Yes

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  • June 7, 2005

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  • Oct. 28, 2014, 8:32 a.m.

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Katritzky, Alan R.; Tulp, Indrek; Fara, Dan C.; Lauria, Antonino; Maran, Uko, 1966- & Acree, William E. (William Eugene). A General Treatment of Solubility. 3. Principal Component Analysis (PCA) of the Solubilities of Diverse Solutes in Diverse Solvents, article, June 7, 2005; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc406381/: accessed October 21, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.