{
  "source": "ORD Dataset Wishlist",
  "snapshot_date": "2026-09-25",
  "ord_wishlist_status_at_snapshot": "Available",
  "ord_wishlist_card": "https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=132987551",
  "ord_data_issue": null,
  "title": "Development of a Heteroleptic Palladium Catalyst for the Fluorination of Arylboronic Acids using Data Science Tools",
  "doi": "10.1021/jacs.5c11929",
  "journal": "JACS",
  "publication_date": "2025-09-16",
  "authors": [
    "Shubham Deolka",
    "David Dalmau",
    "Aleria Garcia Roca",
    "Serhii Vasylevskyi",
    "Mohammad H. Samha",
    "Matthew S. Sigman"
  ],
  "article_open_access": {
    "status": "green",
    "license": "other-oa"
  },
  "dataset_size_estimate": 144,
  "experiment_type": "HTE",
  "ord_priority": "High",
  "ord_difficulty": "Normal",
  "source_data_kind": "si_spreadsheet_or_csv",
  "smiles_in_source": "unknown",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://doi.org/10.1021/jacs.5c11929",
      "what": "Article landing page (JACS)",
      "license": "OpenAlex other-oa (article). Crossref lists only ACS TDM policies."
    },
    {
      "url": "https://acs.figshare.com/articles/dataset/Development_of_a_Heteroleptic_Palladium_Catalyst_for_the_Fluorination_of_Arylboronic_Acids_using_Data_Science_Tools/30142228",
      "what": "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 Parameters.xlsx, 'EDBO+ descriptors modeling.xlsx', 'EDBO+ structures-code.pptx' and many model-output CSVs/PDFs.",
      "license": "CC BY-NC 4.0 (figshare label)"
    },
    {
      "url": "https://acs.figshare.com/articles/journal_contribution/30142231",
      "what": "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)"
    }
  ],
  "notes": "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.",
  "verification_caveats": "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."
}