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: 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.
Book chapter (RSC 'Catalysis' series, 2013, DOI 10.1039/9781849737203-00172) on high-throughput experimentation and design of experiments in homogeneous and heterogeneous catalysis. It has two case studies: (1) parallel synthesis and screening of organometallic catalysts for ethylene polymerisation; (2) dopant effects on heterogeneous oxidation catalysts for converting n-butane to maleic anhydride. The chapter is closed access and has no supporting information. Any data is expected to appear only as figures and summary text, and the full library results are not public. Pitfalls: polymer products (the outcomes are activities and polymer properties, not discrete molecules) and heterogeneous catalysts defined by composition, dopants and preparation, which ORD handles only through free-text or custom identifiers.
Known locations:
Polymerisation outcomes (activity, molecular weight) have no simple product SMILES. The heterogeneous catalysts are mixed oxides with dopants that SMILES cannot represent. The two unrelated case studies would probably be split into two datasets. Figure-derived values are approximate.
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.