A Stoichiometric Approach to Quantitative Structure−Property Relationships (QSPR)

• Published in: Journal of Chemical Information and Computer Sciences Vol. 43; no. 4; pp. 1259 - 1268
• Main Authors: Fishtik, Ilie, Datta, Ravindra
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 01.07.2003

An unusual analogy between the quantitative structure−property relationships (QSPR), stoichiometry, chemical thermodynamics, and kinetics is presented. Namely, the conventional ordinary least-squares (OLS) QSPR analysis is modified so as to explicitly minimize the residuals of the species subject to...