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Issue 9, 2018
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Predictive and mechanistic multivariate linear regression models for reaction development

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Abstract

Multivariate Linear Regression (MLR) models utilizing computationally-derived and empirically-derived physical organic molecular descriptors are described in this review. Several reports demonstrating the effectiveness of this methodological approach towards reaction optimization and mechanistic interrogation are discussed. A detailed protocol to access quantitative and predictive MLR models is provided as a guide for model development and parameter analysis.

Graphical abstract: Predictive and mechanistic multivariate linear regression models for reaction development

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Article information


Submitted
29 Oct 2017
Accepted
22 Jan 2018
First published
23 Jan 2018

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2018,9, 2398-2412
Article type
Minireview

Predictive and mechanistic multivariate linear regression models for reaction development

C. B. Santiago, J. Guo and M. S. Sigman, Chem. Sci., 2018, 9, 2398
DOI: 10.1039/C7SC04679K

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