{
  "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=126570018",
  "ord_data_issue": null,
  "title": "Deciphering complexity in Pd–catalyzed cross-couplings",
  "doi": "10.1038/s41467-024-47939-5",
  "journal": "Nature Communications",
  "publication_date": "2024-05-10",
  "authors": [
    "George E. Clarke",
    "James D. Firth",
    "Lyndsay A. Ledingham",
    "Christopher S. Horbaczewskyj",
    "Richard A. Bourne",
    "Joshua T. W. Bray",
    "Poppy Martin",
    "Jonathan B. Eastwood",
    "Rebecca Campbell",
    "Alex Pagett",
    "Duncan J. Macquarrie",
    "John M. Slattery"
  ],
  "article_open_access": {
    "status": "gold",
    "license": "cc-by"
  },
  "dataset_size_estimate": 700,
  "experiment_type": "HTE",
  "ord_priority": "High",
  "ord_difficulty": "Hard",
  "source_data_kind": "open_repository_machine_readable",
  "smiles_in_source": "unknown",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://doi.org/10.15124/37869e97-c94a-41a7-9f69-fe3ed1c10984",
      "what": "Research Data York dataset: basic_experimental_information_to_accompany_raw_data_Fairlamb.csv (27.9 KB), 2HourDataForPCA.csv, 110DegCDataForPCA.csv, EXTRAC_1.CSV, EXTRAC_2.CSV, highMediumLowRanges.csv, readme.txt, and six LC-MS raw-data zips of 1.4-1.9 GB each. The landing page lists every file as CC BY. Scripted file downloads hit a Cloudflare browser challenge",
      "license": "CC BY"
    },
    {
      "url": "https://media.springernature.com/original/springer-static/esm/art%3A10.1038%2Fs41467-024-47939-5/MediaObjects/41467_2024_47939_MOESM3_ESM.csv",
      "what": "Nature Communications Source Data CSV (9.9 KB): IR in operando reaction-monitoring time courses, not the HTE outcome table",
      "license": "CC BY 4.0 (article license)"
    },
    {
      "url": "https://media.springernature.com/original/springer-static/esm/art%3A10.1038%2Fs41467-024-47939-5/MediaObjects/41467_2024_47939_MOESM1_ESM.pdf",
      "what": "Supplementary Information PDF (10.5 MB): experimental details and representative NMR data",
      "license": "CC BY 4.0 (article license)"
    }
  ],
  "notes": "Source: Nature Communications 10.1038/s41467-024-47939-5 (Universities of York and Leeds; CC BY 4.0), about 700 HTE Pd-catalysed cross-coupling reactions with complex side-product and by-product distributions. The HTE data are in Research Data York (DOI 10.15124/37869e97-c94a-41a7-9f69-fe3ed1c10984, CC BY). It contains an experimental-information CSV, processed LC-MS extract CSVs (EXTRAC_1/2) and PCA input tables (2-hour and 110 °C sets), plus about 10 GB of raw LC-MS zips, which are not needed for curation. The article's Source Data CSV holds IR reaction-monitoring time courses, not the screening outcomes. Data are spread over several spreadsheets whose structure is not fully documented, so work out the mapping between conditions and outcomes first and flag any ambiguity. Author clarification may be needed. Crystal structures are in the CCDC (numbers listed in the article).",
  "verification_caveats": "Outcomes are product distributions, with many products and side products per reaction, quantified as LC-MS peak areas or normalised responses rather than yields. Each reaction needs multiple product entries with a clear analysis type. The PCA tables may be processed or normalised values. SMILES must be built from the SI. Raw LC-MS archives are too large to use as review evidence. The IR Source Data is kinetic monitoring (time-course), which is different from the endpoint HTE data."
}