Curate this paper into an ORD dataset

Build an Open Reaction Database (ORD) dataset of the reactions reported in:

• Paper: Development of a General Method for the Hiyama–Denmark Cross-Coupling of Tetrasubstituted Vinyl Silanes
• Authors: Sarah B. Pawley, Allyssa M. Conner, Humair M. Omer et al.
• Published: ACS Catalysis, 2022-10-12
• DOI: 10.1021/acscatal.2c03981
• ORD wishlist card: open on GitHub

The reference input card holds these facts, the source-data locations and the notes below in machine-readable form.

Scope

Every reaction the paper reports with its data (the wishlist estimates about 96 reactions; HTE): 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.

Source data

Hiyama–Denmark cross-coupling of tetrasubstituted vinyl silanes (University of Delaware), ACS Catalysis 2022, DOI 10.1021/acscatal.2c03981. HTE ligand-screen results (about 96 reactions) appear in the SI PDF as tables and pie-chart images. The 99 MB SI zip holds only raw NMR FID data for isolated compounds, not screening data. The 96 ligands need identities and SMILES that the SI does not give in machine-readable form. An author-supplied screening table with ligand identities is needed before curation.

Known locations:

• https://doi.org/10.1021/acscatal.2c03981: Article landing page (ACS Catalysis) (license: unknown; OpenAlex green OA via PMC author manuscript (article, not data))
• https://acs.figshare.com/articles/journal_contribution/21320890: SI PDF cs2c03981_si_001.pdf (15.9 MB): tables and pie charts per curator notes. Listing only, not downloaded. (license: CC BY-NC 4.0 (figshare label))
• https://acs.figshare.com/articles/dataset/21320893: SI zip cs2c03981_si_002.zip (99 MB). Its central-directory listing shows only Bruker NMR raw data (Products/ and Starting Materials/ FID folders) and no spreadsheets. (license: CC BY-NC 4.0 (figshare label))
• https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9933925: PMC author manuscript (license: unknown)

Pitfalls

Ligand identities are the main gap. Pie-chart outcomes are qualitative or binned unless raw values are supplied. The isolated-yield scope table could be curated separately, but that is not the HTE data.

Deliver

• 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.

Before you start

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.