{
  "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=126570038",
  "ord_data_issue": null,
  "title": "Automated stopped-flow library synthesis for rapid optimisation and machine learning directed experimentation",
  "doi": "10.1039/D2SC03016K",
  "journal": "Chemical Science",
  "publication_date": "2022-09-13",
  "authors": [
    "Claudio Ávila",
    "Carlo Cassani",
    "Thierry Kogej",
    "Javier Mazuela",
    "Sunil Sarda",
    "Adam D. Clayton",
    "Michael Kossenjans",
    "Clive P. Green",
    "Richard A. Bourne"
  ],
  "article_open_access": {
    "status": "diamond",
    "license": "cc-by"
  },
  "dataset_size_estimate": 900,
  "experiment_type": "optimisation in flow",
  "ord_priority": "Medium",
  "ord_difficulty": "Normal",
  "source_data_kind": "si_spreadsheet_or_csv",
  "smiles_in_source": "yes",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://pmc-oa-opendata.s3.amazonaws.com/PMC9601405.1/SC-013-D2SC03016K-s001.txt",
      "what": "ESI data file s001 (verified). Whitespace/tab-delimited, 836 rows. Columns: Set (Train 661 / Test 175), Exp_name, RXN (reaction SMILES with agents), CA (coupling agent SMILES), Time (120-600), Temperature (50-200), Success (0-86.07). It covers 24 amide products, 96 reactant/agent combinations and 4 coupling agents.",
      "license": "CC BY (PMC OA subset license_code; article CC BY 3.0 per Crossref)"
    },
    {
      "url": "https://pmc-oa-opendata.s3.amazonaws.com/metadata/PMC9601405.1.json",
      "what": "PMC OA metadata listing every ESI file: s001-s007 .txt (~150-200 KB each), s008 .ipynb, s009 .py, s010 .yml, s011 .h5 (9.3 MB model), s012/s013 .txt, and s014 SI PDF.",
      "license": "CC BY"
    },
    {
      "url": "https://pmc-oa-opendata.s3.amazonaws.com/PMC9601405.1/SC-013-D2SC03016K-s014.pdf",
      "what": "SI PDF: stopped-flow platform, concentrations and stoichiometry, analytical method (listed, not downloaded).",
      "license": "CC BY"
    },
    {
      "url": "https://pubs.rsc.org/en/content/articlelanding/2022/sc/d2sc03016k",
      "what": "Publisher landing page with the ESI. It returned a Cloudflare bot challenge.",
      "license": "CC BY 3.0 (article)"
    },
    {
      "url": "https://github.com/MolecularAI/HTE_Publication_Avila_et_al",
      "what": "Code repository cited in the paper. The GitHub API returns 404, so it is not publicly available.",
      "license": "unknown"
    }
  ],
  "notes": "Chemical Science 2022, 13, 12087 (DOI 10.1039/D2SC03016K). Diamond open access, article CC BY 3.0. The PMC OA copy (PMC9601405), including its supplementary files, is licensed CC BY. The ESI data is plain-text tables that can be fetched from the PMC open-data mirror (pmc-oa-opendata S3); the publisher site blocks automated clients. File s001 has columns Set, Exp_name, RXN, CA, Time, Temperature and Success. RXN is a reaction SMILES with agents between the '>' separators, so split it into reactants, agents and product. s001 holds 836 experiments: 24 amide products and 96 reactant/coupling-agent combinations with 4 coupling agents, over a 5x5 time-temperature grid. The Set column marks a Train/Test split. s002-s005 are almost the same size and are probably alternative splits of the same experiments, so deduplicate by Exp_name/RXN/conditions before building the dataset. s006, s007, s012 and s013 need checking for additional experiments (the board estimates ~900 reactions in total). Take units (Time is probably seconds), the meaning of Success (probably HPLC yield or conversion in %), concentrations, stoichiometry, solvent and the analytical method from the SI PDF (s014). The code repository cited in the paper is no longer publicly reachable.",
  "verification_caveats": "The same experiments probably appear in several split files, so a merged dataset could contain duplicate reactions unless deduplicated. The meaning and units of Success and Time must be confirmed from the SI PDF. Stopped-flow reactions must be represented as flow or batch-like conditions consistently. Solvent, base and concentrations are not in the TSV and must be added from the SI methods."
}