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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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Publication details

The article was received on 29 Oct 2017, accepted on 22 Jan 2018 and first published on 23 Jan 2018


Article type: Minireview
DOI: 10.1039/C7SC04679K
Citation: Chem. Sci., 2018, Advance Article
  • Open access: Creative Commons BY license
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    Predictive and mechanistic multivariate linear regression models for reaction development

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

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