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 126 reactions; flow automated optimisation): 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 2024 (online Nov 2023), DOI 10.1039/D3RE00586K. The article is CC BY 3.0 per Crossref, which covers the article only; the SI license is not stated separately. About 126 experiments from automated process optimisation in a low-volume flow electrochemical microreactor are reported in tables in the SI PDF. Only a few distinct chemicals are involved, so few SMILES need to be written. The hard part is modelling the flow electrochemistry in ORD: cell and electrode materials, current or charge, flow rate or residence time, and how steady state is sampled. No data repository deposit was found. The publisher site blocks automated access, so SI file names and formats were not verified.
Known locations:
Continuous-flow electrochemical optimisation. Each run's conditions (current, charge, flow rate, residence time, concentration) have to go into ORD flow and electrochemistry condition fields, which is judgement-heavy. Outcomes are probably HPLC yield or conversion from steady-state samples and must be confirmed from the SI. The optimisation campaign has many near-duplicate reactions that differ only in conditions.
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.