Curate this paper into an ORD dataset

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

• Paper: Design and Application of a Screening Set for Monophosphine Ligands in Cross-Coupling
• Authors: Tobias Gensch, Sleight R. Smith, Thomas J. Colacot et al.
• Published: ACS Catalysis, 2022-06-16
• DOI: 10.1021/acscatal.2c01970
• 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: 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

Paper: Gensch et al., ACS Catalysis 2022, doi:10.1021/acscatal.2c01970 (closed access; a ChemRxiv preprint exists at doi:10.26434/chemrxiv-2021-fgm7v). The experimental validation data for the monophosphine screening set is in the Supporting Information PDF, and no spreadsheet or repository version is known to be public. Transcribe the reaction tables from the SI PDF. Write ligand structures as SMILES from the names or structures given in the paper. Cite the paper DOI in the Dataset. The SI PDF is under ACS terms; the curated ORD records are the deliverable, not the source file.

Known locations:

• https://doi.org/10.1021/acscatal.2c01970: ACS Catalysis article (2022) with Supporting Information PDF containing the ligand screening-set validation experiments (license: ACS publisher terms (closed article; Crossref lists only ACS TDM/VOR policies))
• https://doi.org/10.26434/chemrxiv-2021-fgm7v: ChemRxiv preprint linked via Crossref has-preprint; may carry its own SI files (license: unknown (ChemRxiv preprints are usually CC BY-NC-ND 4.0; not verified))

Pitfalls

The validation may cover more than one cross-coupling reaction class, so multiple reaction templates are possible and the dataset might be split by reaction type. Ligands must be encoded with explicit SMILES because P-ligand names can be ambiguous. Whether outcomes are tabulated yields or plotted values is unverified.

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.