Database Utility for Cyclovoltammetry Knowledge (DUCK) datasets: TL and SDL

Database Utility for Cyclovoltammetry Knowledge (DUCK) datasets: TL and SDL Collection of CV results from traditional laboratories (TL) and self-driving laboratories (SDL), curated and prepared for the DUCK software package for the generation of semantic graph databases for electrochemistry. Details about the use of the program are available on the corresponding GitLab repository. IMPORTANT: before using any of the datasets with DUCK, the user should modify the corresponding *configuration* files, to set the `base_path` property to the corresponding local absolute path where the datasets have been downloaded. TL dataset Directory: TL/ Contains measurements taken in the FINDER group (Institute of Micro and Nanotechnology (IMN-CSIC), Tres Cantos, Madrid, Spain). - duck_config_TL.ini. Configuration file with details to run DUCK. - tl_kg.ttl. Turtle file containing the full knowledge graph for the dataset as generated from duck_kg Files used for KG generation: - tl_metadata.csv. CSV file containing metadata for the measurements. - tl_voltammetries.db. SQLite file containing raw I vs. V data for each CV measurements. There is a single cvdata table containing measurement IDs and raw CSV strings. - tl_ion_pairs.dat. Text file containing the ionic decomposition of electrolytes in solution. - tl_pourbaix_entries.json. JSON file containing DFT information extracted from the Materials Project (CC BY 4.0) to build Pourbaix diagrams for all combinations in the dataset. SDL dataset Directory: SDL/ Contains measurements taken in the Acceleration Consortium (AC) using an automated electrochemical setup with a Bayesian optimization campaign. - duck_config_SDL.ini. Configuration file with details to run DUCK. - sdl_kg.ttl. Turtle file containing the full knowledge graph for the dataset as generated from duck_kg. Files used for KG generation: - sdl_metadata.csv. CSV file containing metadata for the measurements. - sdl_voltammetries.db. SQLite file containing raw I vs. V data for each CV measurements. There is a single cvdata table containing measurement IDs and raw CSV strings. - sdl_ion_pairs.dat. Text file containing the ionic decomposition of electrolytes in solution. - sdl_peaks.csv. CSV file containing information about predefined peaks for the dataset, obtained through the Bayesian optimization campaign.