{
  "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=126569971",
  "ord_data_issue": null,
  "title": "Bayesian Self-Optimization for Telescoped Continuous Flow Synthesis",
  "doi": "10.1002/anie.202214511",
  "journal": "ACIE",
  "publication_date": "2022-11-08",
  "authors": [
    "Adam D. Clayton",
    "Edward O. Pyzer‐Knapp",
    "Mark Purdie",
    "Martin F. Jones",
    "Alexandre Barthelme",
    "John Pavey",
    "Nikil Kapur",
    "Thomas William Chamberlain",
    "A. John Blacker",
    "Richard A. Bourne"
  ],
  "article_open_access": {
    "status": "hybrid",
    "license": "cc-by"
  },
  "dataset_size_estimate": null,
  "experiment_type": "automated flow",
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "si_pdf_tables",
  "smiles_in_source": "partial",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://europepmc.org/article/PMC/PMC10108149",
      "what": "Open full text (Europe PMC XML fetched). SI file ANIE-62-0-s001.pdf is listed, but the direct download returned 403. The data statement says data are in the SI.",
      "license": "CC-BY-4.0 (article)"
    },
    {
      "url": "https://doi.org/10.1002/anie.202214511",
      "what": "Publisher landing and SI (Wiley)",
      "license": "CC-BY-4.0 (article; SI terms unclear)"
    }
  ],
  "notes": "This covers automated Bayesian self-optimization of a telescoped multistep continuous-flow synthesis (aryl ketone via a vinyl ether intermediate), with multipoint online HPLC sampling. Per the paper's data statement, all data are in the Supporting Information (PDF, SI file ANIE-62-0-s001.pdf; Europe PMC PMC10108149). One reported campaign used 9 Latin hypercube initial experiments plus 23 algorithm-selected iterations. Other campaigns may be in the SI. Each experiment is a steady-state flow condition: flow rates or residence times, temperatures and equivalents, with HPLC yields per step. Structures are small molecules drawn in the paper, so SMILES must be written by the curator. The article is CC BY 4.0, while the SI license is not stated separately.",
  "verification_caveats": "This is a telescoped multi-step flow process. Decide whether each experiment is one multi-step Reaction or linked Reactions per step, and represent the intermediate outcomes. Flow conditions (residence time, flow rates, reactor volumes) need ORD flow fields. HPLC yields are calibrated per species. The optimization iterations are sequential."
}