Rxn Rover: automation of chemical reactions with user-friendly, modular software

Abstract

Automation of chemical reactions through tools such as Rxn Rover in research and development is an enabling technology to reduce cost and waste management in technology transformations towards renewable feedstocks and energy in the chemical industry.

Adaptive mixed variable Bayesian self-optimisation of catalytic reactions

“…For chemical reaction optimisation, it would be more informative to test algorithm performance on chemically-motivated virtual benchmarks. 23–26 Therefore, the performance of ALaBO for optimising mixed variable catalytic reactions was evaluated using five in silico case studies proposed by Jensen et al 30…”

“…Although Bayesian optimisation toolboxes have been applied for single objective mixed variable self-optimisation, 7–9,13,14 the absence of a systematic and chemically-motivated comparison of these techniques makes algorithm selection a challenging task. 23–26…”

LABS: Laboratory Automation and Batch Scheduling – A Modular Open Source Python Program for the Control of Automated Electrochemical Synthesis with a Web Interface

“…Recent projects towards automated synthesis platforms. [13,[14][15][16] The adapter then accesses a driver file that contains the modelspecific control commands and overwrites the generic functions of the adapter so that any device can be used, provided they can map the required basic functions. The user interface is a Flask-based [25] Python application that provides a web management platform for users and experimental parameters, as well as monitoring of the various backends.…”

Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces

“…Automation has also penetrated experimental physical chemistry. Some examples are Rxn Rover, 6 which can drive and optimize labscale synthetic work, integrated tools for material discovery, 7 complex workflows for experimental data and theoretical models in multiscale informatics frameworks, 8 or digital twins. 9 The goal of this work is to show the power of automation for multiwell gas-phase chemical reactions.…”