Achieving Digital Catalysis: Strategies for Data Acquisition, Storage and Use
Clara Patricia Marshall, Julia Schumann, Annette Trunschke
Abstract
Heterogeneous catalysis is an important area of research that generates data as intricate as the phenomenon itself. Complexity is inherently coupled to the function of the catalyst and advance in knowledge can only be achieved if this complexity is adequately captured and accounted for. This requires integration of experiment and theory, high data quality and quality control, close interdisciplinary collaboration, and sharing of data and metadata, which is facilitated by the application of joint data management strategies. This Viewpoint Article first discusses the potential of a digital transition in catalysis research. Then, a summary of the current status in terms of data infrastructure in heterogeneous catalysis is presented, defining the various types of (meta-) data, from catalyst synthesis to functional analysis. Finally, an already implemented working concept for local data acquisition and storage is introduced and the benefits and further development directions for catalysis data use and sharing are discussed.