{
  "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=127181852",
  "ord_data_issue": null,
  "title": "Production and evaluation of high-throughput reaction data from an automated chemical synthesis platform",
  "doi": "10.1007/s11426-025-2676-x",
  "journal": "Science China Chemistry",
  "publication_date": "2025-05-26",
  "authors": [
    "Leiyun Zhong",
    "Yiming Xu",
    "Xinghai Li",
    "Peihao Cheng",
    "Shengyang Tao"
  ],
  "article_open_access": {
    "status": "closed",
    "license": null
  },
  "dataset_size_estimate": 432,
  "experiment_type": "HTE",
  "ord_priority": "High",
  "ord_difficulty": "Hard",
  "source_data_kind": "si_pdf_tables",
  "smiles_in_source": "no",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://doi.org/10.1007/s11426-025-2676-x",
      "what": "Article (Science China Chemistry 2025). Crossref lists only the Springer TDM license, and OpenAlex marks it closed.",
      "license": "closed; Springer Nature TDM license only"
    },
    {
      "url": "https://static-content.springer.com/esm/art%3A10.1007%2Fs11426-025-2676-x/MediaObjects/11426_2025_2676_MOESM1_ESM.pdf",
      "what": "SI PDF (3.9 MB). Text-extractable tables for Suzuki-Miyaura (288), C-N coupling (48), amidation (96) and photocatalytic C-N coupling (48). Table S2 expands reagent abbreviations to full names, and Table S1 has replicates.",
      "license": "publisher SI, no open license stated"
    }
  ],
  "notes": "Source: the Supporting Information PDF on Springer's static-content server, linked from https://doi.org/10.1007/s11426-025-2676-x. The data tables have a text layer, so pdftotext -layout extracts them cleanly. They cover four HTE screens on an automated platform (AutoCSP): Suzuki-Miyaura (288 reactions), C-N coupling (48), amidation (96) and photocatalytic C-N coupling (48). Each row gives the varied conditions (solvent, base, ligand, coupling reagent or photocatalyst) and reports area ratio and assay yield (a fraction, determined chromatographically against an internal standard) for both the robotic run and a manual run. The stock-solution descriptions give the substrates by name (for example 4-trifluoromethoxyphenylboronic acid and 3-bromo-2-methylbenzoic acid), and Table S2 expands the reagent abbreviations. No SMILES are given; convert names to SMILES and check them by hand. The wishlist lists 432 reactions, but the SI sections sum to 480. Decide whether the photocatalytic screen is in scope and how to represent robot and manual replicates, for example as separate reactions or as separate outcomes. The article itself is not open access.",
  "verification_caveats": "Each condition has two results (robot and manual), so the dataset may hold two reactions per row, and replicate handling must be explicit. Yields are chromatographic assay yields given as fractions, with area ratios against an internal standard; they are not isolated yields. There are four reaction templates across the screens. The reaction count on the wishlist card (432) does not match the SI section totals (480). A few table cells have OCR-like spacing artifacts, such as '0.2 9'."
}