imidazoles

Description

This dataset reports the yield of the desired product and the reaction cost in a direct arylation reaction of imidazoles. Two continuous process conditions (temperature, initial concentration) and three reaction molecules (base, ligand, solvent) are varied to maximize the yield of the desired product while minimizing the cost of the reaction.

Usage

imidazoles

Format

A data.frame containing 1728 experiments with columns:

• yield: numeric, experimental yield of the reaction (%)
• cost: numeric, cost of the reaction scaled to the unit interval
• concentration: numeric, initial substrate concentration (M)
• temperature: numeric, temperature of the reaction (Celsius)
• base: character, common name of the reaction base molecule
• base_smiles: character, SMILES string of the reaction base molecule
• solvent: character, common name of the reaction solvent molecule
• solvent_smiles: character, SMILES string of the reaction solvent molecule
• ligand: character, common name of the reaction ligand molecule
• ligand_smiles: character, SMILES string of the reaction ligand molecule

Source

References

Shields B.J. et al. (2021) “Bayesian reaction optimization as a tool for chemical synthesis”, Nature, Vol. 590 (7844). Torres J.A.G. et al. (2022) “A Multi-Objective Active Learning Platform and Web App for Reaction Optimization”, J. Am. Chem. Soc., Vol. 144 (43).

Keyword

datasets