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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao ChemInformarrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
ChemInform
Article . 2003 . Peer-reviewed
License: Wiley Online Library User Agreement
Data sources: Crossref
Journal of Chemical Information and Computer Sciences
Article . 2003 . Peer-reviewed
Data sources: Crossref
DBLP
Article . 2020
Data sources: DBLP
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A Stoichiometric Approach to Quantitative Structure—Property Relationships (QSPR).

Authors: Ilie Fishtik; Ravindra Datta;

A Stoichiometric Approach to Quantitative Structure—Property Relationships (QSPR).

Abstract

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 a set of linear relations among the residuals. The ways the linear relations among the residuals are visualized and defined totally resemble the formalism of chemical stoichiometry and, therefore, were called isostructural reactions. It is further proved that the residuals may be uniquely partitioned into a sum of contributions associated with a set of isostructural reactions that have the same properties as the response reactions (RERs) previously deduced by us from chemical thermodynamics and kinetics. This finding is shown to be a useful tool for a deeper understanding of the QSPR. In particular, the isostructural RERs approach may be effectively used to detect the outliers.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
8
Average
Top 10%
Top 10%
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