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 192 reactions): 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.
Paper: Pipaón Fernández et al., J. Org. Chem. 2024, doi:10.1021/acs.joc.3c02311 (closed access; ChemRxiv preprint doi:10.26434/chemrxiv-2023-2ffdr). It covers direct heterocycle C-H alkenylation under Pd/dual catalysis with a palladacycle precatalyst. The ORD board estimates about 192 reactions across the multifactor HTE optimization and the scope exploration. No public repository or spreadsheet was found in a GitHub or Zenodo search. Check the journal SI and the preprint SI for tabulated plate results, which may be spreadsheets or PDF tables. Encode every catalyst, co-catalyst, additive, solvent and substrate with SMILES. Cite the paper DOI.
Known locations:
Optimization plates and substrate scope may need separate handling, either as one dataset with different templates or as two datasets. HTE outcomes may be assay yields or LC area ratios rather than isolated yields, so the analysis type must be recorded correctly. Dual-catalyst systems need careful role assignment.
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.