{
  "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=126570044",
  "ord_data_issue": null,
  "title": "Accelerating reaction generality and mechanistic insight through additive mapping",
  "doi": "10.1126/science.abn1885",
  "journal": "Science",
  "publication_date": "2022-04-28",
  "authors": [
    "Cesar N. Prieto Kullmer",
    "Jacob A. Kautzky",
    "Shane W. Krska",
    "Timothy Nowak",
    "Spencer D. Dreher",
    "David W. C. MacMillan"
  ],
  "article_open_access": {
    "status": "green",
    "license": null
  },
  "dataset_size_estimate": null,
  "experiment_type": null,
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "si_spreadsheet_or_csv",
  "smiles_in_source": "unknown",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://doi.org/10.1126/science.abn1885",
      "what": "Science article supplementary materials: SI PDF plus Excel data for HTE experiments and data for Experiments 9.1 and 10.1-10.3",
      "license": "Science/AAAS standard terms (no open license found in Crossref)"
    },
    {
      "url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9673503/",
      "what": "NIH author manuscript. The PMC deposit has only the SI PDF (NIHMS1850480-supplement-SI.pdf); its supplementary list names the Excel HTE data, which is hosted on science.org. Data availability: 'Data are available in the supplementary materials'; CCDC 2153752.",
      "license": "NIH public-access author manuscript; no open license stated"
    }
  ],
  "notes": "Source: Prieto Kullmer et al., Science 2022, doi:10.1126/science.abn1885 (author manuscript PMC9673503). The data is an Excel spreadsheet of HTE results in the Science supplementary materials (\"Excel Data for HTE Experiments\" and data for Experiments 9.1 and 10.1-10.3). The PMC copy has only the SI PDF, so get the Excel file from the publisher's supplementary materials page. Chemistry: Ni/photoredox decarboxylative arylation screened against an additive library of 721 organic molecules, an aryl halide informer library (CAD yields), and a nanoscale high-throughput scope evaluation (a product counts as 'isolable' when CAD yield is at least 10%). Expect one ORD dataset per experiment family (additive screen, informer library, scope), each citing the paper DOI. Check whether the spreadsheet gives SMILES for the additives and substrates; if it gives only names or IDs, resolve structures from the SI. Record CAD (charged aerosol detection) yields as the analysis type, and do not report them as isolated yields.",
  "verification_caveats": "Probably several datasets (additive map, informer library, nanoscale scope, follow-up experiments). Yields are CAD-based HTE assay yields, and some outcomes are binary ('isolable' at 10% or more). Additive identity must be encoded as a separate input per reaction. Photoredox conditions (light source, wavelength) must go in the illumination fields."
}