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SnAr

This dataset reports the e-factor for a nucleophilic aromatic substitution following the SnAr mechanism. Individual data points encode four process parameters for a flow reactor to run the reaction, along with the measured e-factor (defined as the ratio of the mass waste to the mass of product). The dataset includes 67 samples with four parameters and one objective.

problem = opti.problems.SnAr()

Reference

A.M. Schweidtmann, A.D. Clayton, N. Holmes, E. Bradford, R.A. Bourne, A.A. Lapkin. Machine learning meets continuous flow chemistry: Automated optimization towards the Pareto front of multiple objectives. Chem. Eng. J. 352 (2018) 277-282. DOI. Obtained from Olympus.