Efforts to reduce dependence on non-renewable natural resources like coal for power generation have resulted in increased dependence on renewable power sources like solar and wind. While the cost of energy production has decreased over recent years, concurrent energy storage technology is still expensive as it depends on lithium and other transition metals. A highly scalable and cost-effective alternative is the redox-flow battery based on organic redox-active materials. Unfortunately, the metanalyses necessary to elucidate the properties of organic redox activate material are prohibited by the inaccessibility of data scattered throughout the literature and the data’s lack of uniformity. We present D<sup>3</sup>TaLES, a curated collection of computational, experimental, and literature-reported data on redox-active molecules for use in redox flow batteries. The raw data and derived properties are organized into a molecule-centric schema, and the database ontology contributes to the establishment of community reporting standards for electrochemical data. Data are readily accessed and analyzed through an easy-to-use web interface. The data infrastructure is coupled with data upload and processing tools that extract, transform, and load relevant data from raw computation or experimental data files. An intuitive web-based interface allows experimentalists to systematically encode their laboratory workflows. These processing tools along with an embedded high-throughput computational workflow enable community contributions and versatile data sharing and analysis. Ultimately, the uniform and accessible D<sup>3</sup>TaLES data have enabled machine learning and robotic experimentation towards better exploring relevant chemical space for application-suitable redox molecules.

Comprehensive data infrastructure for organic redox flow batteries

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