# Curate this paper into an ORD dataset

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

- **Paper:** Development of a Heteroleptic Palladium Catalyst for the Fluorination of Arylboronic Acids using Data Science Tools
- **Authors:** Shubham Deolka, David Dalmau, Aleria Garcia Roca et al.
- **Published:** JACS, 2025-09-16
- **DOI:** [10.1021/jacs.5c11929](https://doi.org/10.1021/jacs.5c11929)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=132987551)

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 144 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

Heteroleptic Pd-catalyzed fluorination of arylboronic acids (University of Utah), JACS 2025, DOI 10.1021/jacs.5c11929. The HTE optimization data are given as plate maps in the SI PDF (ja5c11929_si_002.pdf). The SI zip (ja5c11929_si_001.zip) has modeling CSVs keyed by combination codes (e.g. L1C1S1 = ligand/co-ligand/substrate) with a Yield column followed by computed DFT descriptors. Only the code and yield columns are experimental; drop the descriptor columns. The modeling CSVs cover about 72 reactions, while the card lists 144, so reconcile against the PDF plate maps. Ligand and substrate codes must be mapped to structures from the SI, and SMILES generated. The catalyst combines a Pd source with two distinct ligands, and each should be modeled as a separate input.

Known locations:

- [https://doi.org/10.1021/jacs.5c11929](https://doi.org/10.1021/jacs.5c11929): Article landing page (JACS) (license: OpenAlex other-oa (article). Crossref lists only ACS TDM policies.)
- [https://acs.figshare.com/articles/dataset/Development_of_a_Heteroleptic_Palladium_Catalyst_for_the_Fluorination_of_Arylboronic_Acids_using_Data_Science_Tools/30142228](https://acs.figshare.com/articles/dataset/Development_of_a_Heteroleptic_Palladium_Catalyst_for_the_Fluorination_of_Arylboronic_Acids_using_Data_Science_Tools/30142228): SI zip ja5c11929_si_001.zip (34.9 MB), listed by range request. Contents: 'EDBO+ and RF modeling/' with per-substrate CSV/XLSX (Substrate_1.csv to Substrate_3.csv, about 24 rows each; Substrates.csv, 72 rows), with columns Reaction code (e.g. L1C1S1), Yield, then DFT descriptors. Also… (license: CC BY-NC 4.0 (figshare label))
- [https://acs.figshare.com/articles/journal_contribution/30142231](https://acs.figshare.com/articles/journal_contribution/30142231): SI PDF ja5c11929_si_002.pdf (10.1 MB) with HTE plate maps and ligand structures. Listing only, not downloaded. (license: CC BY-NC 4.0 (figshare label))

## Pitfalls

Two ligands per catalyst must be represented correctly. The yield type (assay vs isolated, 19F NMR vs other) must be confirmed from the SI. The modeling CSVs may be a subset of the HTE plates. Whether the plate maps in the PDF are text or images was not verified. Structure codes map to drawings, so SMILES need expert spot-checks.

## 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.