Catalysis

Towards automation of operando experiments: A case study in contactless conductivity measurements

Authors

  • Peter Kraus Fritz Haber Institute of the Max Planck Society & Curtin University ,
  • Elisabeth Wolf Fritz Haber Institute of the Max Planck Society & Max Planck Institute for Chemical Energy Conversion ,
  • Charlotte Prinz Fritz Haber Institute of the Max Planck Society ,
  • Giulia Bellini Fritz Haber Institute of the Max Planck Society ,
  • Annette Trunschke Fritz Haber Institute of the Max Planck Society ,
  • Robert Schlögl Fritz Haber Institute of the Max Planck Society & Max Planck Institute for Chemical Energy Conversion

Abstract

Automation of experiments is a key component on the path of digitalisation in catalysis and related sciences. Here we present the lessons learned and caveats avoided during the automation of our contactless conductivity measurement set-up, capable of operando measurement of catalytic samples. We briefly discuss the motivation behind the work, the technical groundwork required, and the philosophy guiding our design. The main body of this work is dedicated to the detailing of the implementation of the automation, data structures, as well as the modular data processing pipeline. The open-source toolset developed as part of this work allows us to carry out unattended and reproducible experiments, as well as post-process data according to current best practice. This process is illustrated by implementing two routine sample protocols, one of which was included in the Handbook of Catalysis, providing several case studies showing the benefits of such automation, including increased throughput and higher data quality. The datasets included as part of this work contain catalytic and operando conductivity data, and are self-consistent, annotated with metadata, and are available on a public repository in a machine-readable form. We hope the datasets as well as the tools and workflows developed as part of this work will be an useful guide on the path towards automation and digital catalysis.

Content

Thumbnail image of main_0.7.pdf

Supplementary material

Thumbnail image of si_0.7.pdf
Supplementary material
Example log files, data summaries, overview of the instrument, detailed description of instrument components.

Supplementary weblinks

Figure archive
Binder-ready figure archive for all figures and tables in this work.
Raw data files - Handbook samples
Archive containing all raw and processed data files for the samples investigated using the handbook protocol.
Raw data files - Perovskite samples
Archive containing all raw and processed data files for the {La/Pr}MnO3 samples investigated using the perovskite protocol.
Raw data files - Other samples
Archive containing all other raw and processed data files.
LabView interface
A repository containing the LabView interface for the MCPT instrument.
Python tools
A link to the repository containing the tagged version of yadg-3.1.0, the tool used to postprocess data in this work.