{
  "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=126806413",
  "ord_data_issue": null,
  "title": "Accelerating Cross-Modality Reaction Optimization via Robotically Automated Vacuum Enabled Direct-inject Mass Spectrometry (RAVE MS)",
  "doi": "10.1039/D5RE00248F",
  "journal": "Reaction Chem Eng",
  "publication_date": "2025-08-06",
  "authors": [
    "Daniel A. Holland-Moritz",
    "Sarah R. Moor",
    "Joseph B. Parry",
    "Elliot J. Medcalf",
    "Claire M. Eberle",
    "Andrew C. Strakham",
    "Shane T. Grosser",
    "Hang Hu",
    "Noah P. Dunham",
    "Maximilian Gantz"
  ],
  "article_open_access": {
    "status": "closed",
    "license": null
  },
  "dataset_size_estimate": 96,
  "experiment_type": "HTE",
  "ord_priority": "High",
  "ord_difficulty": "Normal",
  "source_data_kind": "plate_images_or_heatmaps",
  "smiles_in_source": "unknown",
  "needs_author_contact": true,
  "data_locations": [
    {
      "url": "https://doi.org/10.1039/D5RE00248F",
      "what": "Reaction Chemistry & Engineering article; the SI has the 96-well plate data as an image",
      "license": "RSC terms of use (closed; per Crossref)"
    },
    {
      "url": "https://doi.org/10.26434/chemrxiv-2025-g242r",
      "what": "ChemRxiv preprint of the same work (Crossref: is-preprint-of 10.1039/D5RE00248F); may carry its own SI",
      "license": "CC-BY-NC 4.0 (per Crossref)"
    }
  ],
  "notes": "Source: React. Chem. Eng. 10.1039/D5RE00248F (Merck & Co. / University of Cambridge), with ChemRxiv preprint 10.26434/chemrxiv-2025-g242r (CC-BY-NC 4.0). The work covers reaction optimisation analysed by robotically automated, vacuum-enabled direct-inject MS (RAVE MS) alongside other analytical methods. The reaction data (one 96-well plate) are in the SI only as a plate image. The journal article is publisher-licensed; the preprint SI may be the more accessible copy. Check whether the image shows numeric per-well values or only a colour scale before starting. Tabular data from the authors would make this much more reliable.",
  "verification_caveats": "Outcomes are MS-based (relative ion response or cross-modality comparison), not isolated yields, so the analysis type and any calibration must be stated. Values read from a colour scale are approximate. The plate layout (row and column to conditions) must be reconstructed from the SI text."
}