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January 1, 2018Chemical Science439 citationsOpen Access

Predictive and mechanistic multivariate linear regression models for reaction development

CSCeline B. SantiagoJGJing-Yao GuoMSMatthew S. Sigman

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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.

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Santiago et al. (2018) studied this question.

synapsesocial.com/papers/6a33850342bd829f89a755a7https://doi.org/10.1039/c7sc04679k
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