{
  "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=126802457",
  "ord_data_issue": null,
  "title": "High-Throughput Optimization of a High-Pressure Catalytic Reaction",
  "doi": "10.1021/acs.jcim.4c02273",
  "journal": "JCIM",
  "publication_date": "2025-02-20",
  "authors": [
    "Yusuke Tanabe",
    "Hiroki Sugisawa",
    "Tomohisa Miyazawa",
    "Kazuhiro Hotta",
    "Kazuya Shiratori",
    "Tadahiro Fujitani"
  ],
  "article_open_access": {
    "status": "closed",
    "license": null
  },
  "dataset_size_estimate": 240,
  "experiment_type": "high P HTE",
  "ord_priority": "Medium",
  "ord_difficulty": "Normal",
  "source_data_kind": "si_pdf_tables",
  "smiles_in_source": "no",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://doi.org/10.1021/acs.jcim.4c02273",
      "what": "J. Chem. Inf. Model. article + SI PDF (large table image per curator notes). Not fetched (ACS blocks bots).",
      "license": "ACS standard (closed; Crossref lists only TDM/STM policy licenses)"
    },
    {
      "url": "https://pubmed.ncbi.nlm.nih.gov/39977660/",
      "what": "PubMed abstract. It confirms the chemistry: Bayesian-optimised hydroformylation using CO2/H2, Rh+Ru catalysts, and a chloride ionic liquid. There is no PMC copy.",
      "license": "n/a (abstract only)"
    }
  ],
  "notes": "This is a Bayesian-optimised HTE study (Mitsubishi Chemical / AIST) of an alkene hydroformylation that uses CO2 and H2 in place of CO. Catalysts are small amounts of Rh and Ru combined with a chloride-containing ionic liquid. There are about 240 reactions. Variables include CO2 and H2 pressures and catalyst composition, and the outcome is aldehyde yield. According to the notes, the data is in the SI PDF as a large table image. The article and SI are ACS (closed), so link to them rather than rehosting. Only a small number of distinct chemicals is involved (alkene substrate, Rh and Ru precursors, ionic liquid, gases), so SMILES must be assigned manually and checked. Encode gas pressures in ReactionConditions.pressure or as gas inputs, and use a consistent convention across rows. Note which rows are optimisation rounds, since the Bayesian-optimisation batches are sequential.",
  "verification_caveats": "Values come from a table image, so transcription errors are possible. The gases (CO2, H2) as reactants/atmosphere and high-pressure conditions need careful ORD encoding. Metal precursors and ionic liquid may be salts/complexes with ambiguous SMILES. It is not stated whether the yields are GC yields or another measure. The SI was not inspected."
}