Curate this paper into an ORD dataset

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

• Paper: Exploration of the Copper-Catalyzed Sydnone and Sydnonimine-Alkyne Cycloaddition Reactions by High-Throughput Experimentation
• Authors: Manon Louis, Guillaume Force, Timothée D’Anfray et al.
• Published: Chem Eur J, 2023-09-19
• DOI: 10.1002/chem.202302713
• 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 1,000 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

Cu-catalysed sydnone- and sydnonimine-alkyne cycloadditions (CuSAC/CuSIAC) explored by HTE, about 1000 reactions. The published SI data is not in a convenient format, and the curator notes say a better-structured version would need to come from the authors. The data is split over many small screens (24-48 reactions each), so each screen needs its own enumeration of conditions. The HAL open-access copy contains only the article PDF. The Wiley SI was not inspected. Do not start curation until usable tabulated data is available.

Known locations:

• https://cea.hal.science/cea-04448684: HAL green-OA copy of the article PDF only (no supplementary files attached) (license: HAL authorisation licence (not Creative Commons))
• https://doi.org/10.1002/chem.202302713: Chem. Eur. J. article and SI (Wiley). Not fetched. (license: Wiley terms (closed; Crossref lists Wiley TDM terms))

Pitfalls

Many small screens with differing variables, so there are many templates. Outcome type (conversion, LC area, yield) is unknown until the data is obtained. Sydnonimines may be salts, and their structures need care.

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.