Build an Open Reaction Database (ORD) dataset of the reactions reported in:
The reference input card holds these facts, the source-data locations and the notes below in machine-readable form.
Every reaction the paper reports with its data (the wishlist estimates about 300 reactions; flow): inputs with amounts and roles, conditions, workups, outcomes and provenance, following the ord-curation Skill. Submit one ORD Dataset for the paper; if its data come from several screens or methods, keep them together and say so in the dataset description.
Reaction Chemistry & Engineering 2023/2024, DOI 10.1039/D3RE00357D. The article is CC BY 3.0 per Crossref, which covers the article only; the SI license is not stated separately. About 300 experiments come from machine-learning-driven self-optimisation in flow of the synthesis of DEHiBA (N,N-di(2-ethylhexyl)isobutyramide), an extractant for nuclear reprocessing. The data is in tables in the SI PDF and needs extraction. Only a few distinct chemicals are involved, so SMILES are easy to write by hand. No data repository deposit was found. The publisher site blocks automated access, so SI file names and formats were not verified. A machine-readable copy of the tables, if the authors can share one, would reduce transcription errors.
Known locations:
Flow self-optimisation. Each experiment is a steady-state flow condition set (flow rates or residence time, temperature, stoichiometry) chosen by an ML optimiser, so it needs ORD flow conditions. Objectives may be several (e.g. yield plus throughput or cost) and must be mapped to the right outcomes. Transcribing PDF tables risks numeric errors, which need spot checks against the SI.
dataset: the ORD Dataset, compressed (.binpb.gz, .pb.gz, .txtpb.gz, .pbtxt.gz or .parquet), citing the DOI above in every reaction's provenance, with no dataset or reaction IDs.sources: a .zip with a README.md (which tables or files each part came from, how structures were checked), the template and spreadsheet or the script or notebook that rebuild the dataset, and validation.txt, the output of ORD's validator (ord-schema 0.8.3) on the dataset file.Open the wishlist card. If it is no longer Available, someone has reserved or started it: coordinate with them or choose another paper. Get the source data only through legitimate channels (the publisher's Supporting Information, the repositories above, or the authors). Submitting the finished dataset to ORD, and ORD's separate Dataset Rewards program, follow ORD's own rules.