{
  "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=126570028",
  "ord_data_issue": null,
  "title": "Low-cost, automated reaction screening for energetic precursor cage compounds by a benchtop liquid handling robot and desorption electrospray ionization mass spectrometry",
  "doi": "10.1039/D2RE00254J",
  "journal": "Reaction Chemistry & Engineering",
  "publication_date": "2022-06-24",
  "authors": [
    "Hilary M. Brown",
    "Patrick W. Fedick"
  ],
  "article_open_access": {
    "status": "closed",
    "license": null
  },
  "dataset_size_estimate": null,
  "experiment_type": null,
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "narrative_or_figures",
  "smiles_in_source": "no",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://pubs.rsc.org/en/content/articlelanding/2023/re/d2re00254j",
      "what": "RSC landing page (React. Chem. Eng. 2023, 8, 556-562; first published 14 Nov 2022); closed access, author version PDF available",
      "license": "RSC standard terms (Crossref: RSC terms of use / CHORUS)"
    },
    {
      "url": "https://pubs.rsc.org/en/content/articlelanding/2023/re/d2re00254j",
      "what": "SI: ZIP (40K, contents unknown; possibly robot protocol code), SI PDF (1230K), two MP4 movies. Direct suppdata ZIP URL returned 403 to a script.",
      "license": "RSC standard terms"
    }
  ],
  "notes": "Source: Brown & Fedick, React. Chem. Eng. 2023, 8, 556 (doi:10.1039/D2RE00254J). Automated spotting with a benchtop liquid-handling robot, then desorption electrospray ionization MS screening of cage-forming condensations. The amines were benzylamine, bromo-benzylamine and methoxy-benzylamine, the targets were HBIW-type hexaazaisowurtzitanes, and several acid catalysts were compared. The article is closed-access with an author version available. SI: a small ZIP (~40 KB, contents not inspected), an SI PDF (~1.2 MB) and two videos. Outcomes are MS detection of expected product ions (qualitative), not yields. No SMILES are provided.",
  "verification_caveats": "Qualitative outcomes only (product ion detected / not detected, or relative MS intensity). Microdroplet-accelerated reactions on a DESI surface give unusual conditions (reaction spot, desorption) that are awkward to express in ORD. Products are not isolated or characterized beyond MS. Positional isomers of the substituted benzylamines must be taken from the paper."
}