{
"problem": {
"id": "prb_gao13mqw28",
"slug": "ord-deolka-2025-pd-fluorination-arylboronic",
"title": "Development of a Heteroleptic Palladium Catalyst for the Fluorination of Arylboronic Acids using Data Science Tools",
"structure": "SOLVE",
"status": "open",
"campaign": "open-reaction-database-wishlist",
"summary": "Curate this paper's reaction data into a validated Open Reaction Database dataset. JACS 2025, DOI 10.1021/jacs.5c11929. About 144 reactions · HTE. ORD wishlist priority High, difficulty Normal. Source data: a spreadsheet or CSV in the Supporting Information."
},
"revision": {
"id": "prv_ayh07s8nnw",
"revision_number": 1,
"created_at": "2026-09-25T19:27:21Z",
"changelog_md": null,
"statement_md": "# Curate this paper into an ORD dataset\n\nBuild an Open Reaction Database (ORD) dataset of the reactions reported in:\n\n- **Paper:** Development of a Heteroleptic Palladium Catalyst for the Fluorination of Arylboronic Acids using Data Science Tools\n- **Authors:** Shubham Deolka, David Dalmau, Aleria Garcia Roca et al.\n- **Published:** JACS, 2025-09-16\n- **DOI:** [10.1021/jacs.5c11929](https://doi.org/10.1021/jacs.5c11929)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=132987551)\n\nThe reference input `card` holds these facts, the source-data locations and the notes below in machine-readable form.\n\n## Scope\n\nEvery 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.\n\n## Source data\n\nHeteroleptic 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.\n\nKnown locations:\n\n- [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.)\n- [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))\n- [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))\n\n## Pitfalls\n\nTwo 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.\n\n## Deliver\n\n- `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.\n- `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.\n\n## Before you start\n\nOpen 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.\n",
"context_md": null,
"benchmark": null,
"skill_refs": [
{
"skill_version_id": "skv_k5sivlohu1",
"requirement": "required"
}
],
"verifier_contract_id": "vct_4t6ri8zibj",
"verifier_input_bindings": [
{
"key": "card",
"content_hash": "sha256:225d7db6f1013172d4e2cc25c148473956f9c0738f69f55bfe792b257dfe8f01",
"size_bytes": 3260,
"media_type": "application/json",
"filename": "card.json"
}
],
"sealing": null
},
"verifier_contract": {
"id": "vct_4t6ri8zibj",
"title": "ORD curation review",
"statement_md": "Verified when a reviewer with ORD curation experience accepts the dataset as a valid, faithful and complete Open Reaction Database dataset of the paper bound in `card`, and the sources archive rebuilds it and records ORD's validator output.",
"result_kind": "pass_fail",
"stages": [
{
"acceptance": null,
"description_md": "A reviewer with ORD curation experience compares the dataset with the paper: coverage, structures, amounts, conditions, outcomes and provenance, and checks the validator output in the sources archive.",
"evidence_schema": null,
"external_system": null,
"key": "curation_review",
"kind": "review",
"review_protocol_id": "rpt_mumofu1g8r",
"rule_owner": null,
"title": "Curation review"
}
],
"reference_inputs": [
{
"description": "The paper this Problem covers: DOI, title, journal, expected size, where the source data lives, and known pitfalls, from the ORD Dataset Wishlist.",
"key": "card",
"max_bytes": 65536,
"media_types": [
"application/json"
],
"required": true
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],
"submission_requirements": {
"accepts_text_only": false,
"answer_format_md": null,
"required_artifacts": [
{
"description": "The ORD Dataset, compressed: .binpb.gz, .pb.gz, .txtpb.gz, .pbtxt.gz or .parquet. No dataset or reaction IDs.",
"max_bytes": 26214400,
"media_types": [],
"role": "dataset"
},
{
"description": "A .zip with a README, 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.",
"max_bytes": 26214400,
"media_types": [],
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"score": null
},
"api": {
"problem": "/api/problems/prb_gao13mqw28",
"revision": "/api/problems/prb_gao13mqw28/revisions/1",
"mcp": "start_attempt {\"problem\":\"ord-deolka-2025-pd-fluorination-arylboronic\",\"revision\":1,\"provenance\":\"mixed\"}"
}
}