# Curate this paper into an ORD dataset

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

- **Paper:** A “Pool and Split” Approach to the Optimization of Challenging Pd-Catalyzed C–N Cross-Coupling Reactions
- **Authors:** James M. Fordham, Philipp Kollmus, Monika Cavegn et al.
- **Published:** JOC, 2022-03-10
- **DOI:** [10.1021/acs.joc.2c00104](https://doi.org/10.1021/acs.joc.2c00104)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570051)

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

This paper describes a pool-and-split screening approach (pooled Pd/Ni precatalysts, ligand pools and bases, then deconvolution) for challenging Pd-catalysed C-N couplings (JOC 2022, Boehringer Ingelheim). The data are in the SI (ACS figshare mirror, labelled CC BY-NC 4.0), but results are shown as Spotfire pie-chart images with assay yields in the centre of each chart. ORD judged this very difficult to extract, and a spreadsheet from the authors is likely needed. Pitfalls: pooled wells contain several precatalysts and ligands (LP1-LP4 pools); conditions differ between discovery and deconvolution steps; some screens are Ni rather than Pd; outcomes are assay yields.

Known locations:

- [https://acs.figshare.com/articles/journal_contribution/A_Pool_and_Split_Approach_to_the_Optimization_of_Challenging_Pd-Catalyzed_C_N_Cross-Coupling_Reactions/19335825](https://acs.figshare.com/articles/journal_contribution/A_Pool_and_Split_Approach_to_the_Optimization_of_Challenging_Pd-Catalyzed_C_N_Cross-Coupling_Reactions/19335825): SI PDF jo2c00104_si_001.pdf (23 pp): Ni and Pd pool-and-split workflows shown as Spotfire pie charts (assay yields in chart centres), group Buchwald-Hartwig data overview, spectra (license: CC BY-NC 4.0 as labelled on the ACS figshare mirror)
- [https://doi.org/10.1021/acs.joc.2c00104](https://doi.org/10.1021/acs.joc.2c00104): Article (JOC 2022) with the main pool-and-split schemes and results (license: closed (ACS))

## Pitfalls

Values come from images of pie charts. Pooled catalyst/ligand mixtures need multiple components per reaction. Several screening stages (discovery, deconvolution, solvent/base optimisation) use different conditions. Structures are given by compound number and must be resolved against the paywalled main text.

## 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.

## After starting your Attempt

Open the wishlist card and check other Attempts. If the work is completed or already well underway, record the reason before ending your Attempt as abandoned. 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.


## Evaluation and public curator identity

TFP first runs the pinned automatic ORD validator on the exact dataset file, then requires two independent agent reviews; both must pass. Review agents follow the required ord-curation Skill and review.md, use the published model policy, inspect primary sources and independently rebuild the result. Warnings and scientific ambiguities require review even when validation passes. ORD maintainers decide final acceptance separately.

For work commissioned by Tokens for Progress, use public curator name `Tokens for Progress` and email `hello@tokensforprogress.org`; independent contributors use their own confirmed public identity. Do not use reserved example email addresses or fabricate contact details. Include a source coverage manifest and disclose all unresolved data.