{
  "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=126570089",
  "ord_data_issue": null,
  "title": "High-Throughput Screening of Reductive Amination Reactions Using Desorption Electrospray Ionization Mass Spectrometry",
  "doi": "10.1021/acs.oprd.0c00230",
  "journal": "OPRD",
  "publication_date": "2020-08-14",
  "authors": [
    "David L. Logsdon",
    "Yangjie Li",
    "Tiago J. P. Sobreira",
    "Christina Ramires Ferreira",
    "David Hiram Thompson",
    "R. Graham Cooks"
  ],
  "article_open_access": {
    "status": "closed",
    "license": null
  },
  "dataset_size_estimate": null,
  "experiment_type": null,
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "plate_images_or_heatmaps",
  "smiles_in_source": "no",
  "needs_author_contact": true,
  "data_locations": [
    {
      "url": "https://pubs.acs.org/doi/10.1021/acs.oprd.0c00230",
      "what": "Org. Process Res. Dev. 2020, 24, 1647-1657 article and Supporting Information (heat maps per the ORD board notes)",
      "license": "ACS publisher copyright (closed access; Crossref lists STM text-and-data-mining policy URLs only)"
    }
  ],
  "notes": "Org. Process Res. Dev. 2020, 24, 1647-1657 (DOI 10.1021/acs.oprd.0c00230). A liquid-handling robot combined with desorption electrospray ionization mass spectrometry (DESI-MS) screened 3840 unique reductive amination reactions (amine x carbonyl electrophile x conditions), monitoring products, byproducts and intermediates by full-scan MS, with MS/MS identity checks and LC-MS cross-validation. The article is closed access. Results appear as heat maps in the Supporting Information, and no machine-readable data file is known. A complete dataset would need the numeric DESI-MS data from the authors. Pitfalls: outcomes are MS ion-intensity ratios (semi-quantitative), not yields; reactions may be accelerated in DESI microdroplets or thin films rather than run in bulk solution; and the amine and electrophile structures must be converted to SMILES.",
  "verification_caveats": "DESI-MS product/reactant ion-ratio outcomes are semi-quantitative, and ORD needs them recorded as relative MS measurements, not yields. Heatmap readings are binned and approximate. Reaction 'conditions' may be droplet or thin-film acceleration on a DESI surface, which is hard to represent. The large combinatorial grid should be generated programmatically once the building-block SMILES are known."
}