Buckminsterfullerene adducts

This dataset reports the production of o-xylenyl adducts of Buckminsterfullerenes. Three process conditions (temperature, reaction time and ratio of sultine to C60) are varied to maximize the mole fraction of the desired product. Experiments are executed on a three factor fully factorial grid with six levels per factor. 1

The dataset includes 246 samples with three parameters and one objective.

Feature	Kind	Settings	Description
reaction_time	continuous	[ 3, 31]	reaction time in flow reactor [min]
sultine_conc	continuous	[ 1.5, 6.0]	relative concentration of sultine to C60
temperature	continuous	[100, 150]	temperature of the reaction [Celsius]

Objective	Kind	Goal
mole fraction	continuous	maximize

The dataset can be downloaded from: https://imperialcollegelondon.app.box.com/v/tuning-reaction-products

Reference

1

B.E. Walker, J.H. Bannock, A.M. Nightingale, J.C. deMello. Tuning reaction products by constrained optimisation. React. Chem. Eng., (2017), 2, 785-798.