{
  "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=126858352",
  "ord_data_issue": null,
  "title": "Rapid Exploration of Chemical Space by High-Throughput Desorption Electrospray Ionization Mass Spectrometry",
  "doi": "10.1021/jacs.4c11037",
  "journal": "JACS",
  "publication_date": "2024-11-19",
  "authors": [
    "Kai‐Hung Huang",
    "Nicolás M. Morato",
    "Yunfei Feng",
    "Alexis Toney",
    "R. Graham Cooks"
  ],
  "article_open_access": {
    "status": "hybrid",
    "license": "cc-by-nc-nd"
  },
  "dataset_size_estimate": 3000,
  "experiment_type": "HTE",
  "ord_priority": "High",
  "ord_difficulty": "Hard",
  "source_data_kind": "plate_images_or_heatmaps",
  "smiles_in_source": "no",
  "needs_author_contact": true,
  "data_locations": [
    {
      "url": "https://doi.org/10.1021/jacs.4c11037",
      "what": "Article (JACS 2024). OpenAlex reports hybrid OA under CC BY-NC-ND; this is the article license, not necessarily the SI's.",
      "license": "cc-by-nc-nd (article, per OpenAlex)"
    },
    {
      "url": "https://pubs.acs.org/doi/suppl/10.1021/jacs.4c11037",
      "what": "SI with plate-map images and chemical structures (per ORD curator notes)",
      "license": "unknown (ACS SI)"
    }
  ],
  "notes": "Paper: https://doi.org/10.1021/jacs.4c11037 (JACS 2024). It reports high-throughput DESI-MS screening of roughly 3000 reactions. According to the ORD curator notes, the outcomes appear in the Supporting Information only as plate-map images, and the reactants appear as structure drawings. You would have to read values off the images and redraw every structure as SMILES, which is slow and error-prone. The paper is open access under CC BY-NC-ND, but that license may not cover the SI. Before this is worth attempting, a numeric table of the plate results (for example CSV) needs to come from the authors. The outcomes are DESI-MS signals, not isolated or chromatographic yields.",
  "verification_caveats": "The outcomes are qualitative or semi-quantitative MS readouts (for example product ion intensity or presence), not yields. Values read from images cannot be checked against a numeric source. The plates probably span many substrate combinations and several reaction templates."
}