# Curate this paper into an ORD dataset

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

- **Paper:** Advancing Base-Metal Catalysis: Development of a Screening Method for Nickel-Catalyzed Suzuki–Miyaura Reactions of Pharmaceutically Relevant Heterocycles
- **Authors:** Matthew J. Goldfogel, Xuelei Guo, Jeishla L. M. Matos et al.
- **Published:** OPRD, 2021-07-28
- **DOI:** [10.1021/acs.oprd.1c00210](https://doi.org/10.1021/acs.oprd.1c00210)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570040)

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 1,500 reactions; MTE but lots of them): 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

Source: Org. Process Res. Dev. 10.1021/acs.oprd.1c00210 (Bristol-Myers Squibb). Screening method for Ni-catalysed Suzuki-Miyaura couplings of pharmaceutically relevant heterocycles: many medium-throughput screens, about 1500 reactions in total. The SI PDF shows spreadsheet snapshots of the reaction data. The underlying spreadsheets are held by the originating company and span about 15 sheets, which may need modified ORD templates, and compounds will need SMILES generation. ORD is already coordinating curation of this paper with the company.

Known locations:

- [https://doi.org/10.1021/acs.oprd.1c00210](https://doi.org/10.1021/acs.oprd.1c00210): OPRD article; the SI PDF has spreadsheet snapshots of the reaction data (license: ACS publisher license (closed))

## Pitfalls

The data are many separate medium-throughput screens across about 15 sheets with different layouts. The SI PDF has only images or snapshots of spreadsheets. There are no SMILES. The data are large (about 1500 reactions), so reviewers will need to spot-check.

## 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.