{
  "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=126570096",
  "ord_data_issue": null,
  "title": "High-Throughput Automated Design of Experiment (DoE) and Kinetic Modeling to Aid in Process Development of an API",
  "doi": "10.1021/acs.oprd.7b00295",
  "journal": "OPRD",
  "publication_date": "2017-12-14",
  "authors": [
    "Christopher J. Nunn",
    "Andrew DiPietro",
    "Neil S. Hodnett",
    "Pu Sun",
    "Kenneth M. Wells"
  ],
  "article_open_access": {
    "status": "closed",
    "license": null
  },
  "dataset_size_estimate": null,
  "experiment_type": null,
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "si_pdf_tables",
  "smiles_in_source": "no",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://pubs.acs.org/doi/10.1021/acs.oprd.7b00295",
      "what": "Org. Process Res. Dev. 2018, 22, 54-61 article and Supporting Information PDF (DoE and kinetic tables per the ORD board notes)",
      "license": "ACS publisher copyright (closed access; Crossref lists no license)"
    }
  ],
  "notes": "Org. Process Res. Dev. 2018, 22, 54-61 (DOI 10.1021/acs.oprd.7b00295). An automated reaction-screening platform was used for a design-of-experiments (DoE) and kinetic study of an early step in the synthesis of a late-phase API candidate. The study tracks key impurities, especially a diastereomer that leads to a critical-quality-attribute impurity. The factors were acetic acid, methanesulfonic acid, solvent volume, amino alcohol equivalents and reaction temperature. Reported diastereomer levels were 2.5-5.4 mol %. The data is in tables in the SI PDF. The article is closed access. Pitfalls: this is a two-stage (reaction A / reaction B) telescoped process, the outcomes are impurity levels and kinetic time courses rather than yields, and some structures may be shown only as compound numbers.",
  "verification_caveats": "Outcomes are impurity and diastereomer mol % and time-course samples, so ORD needs several ReactionOutcomes at different reaction times, or one Reaction per sampling point. A telescoped two-step process must be represented either as multiple ReactionInputs added over time or as linked reactions. DoE runs vary continuous factors, so amounts must be computed from equivalents and volumes. API intermediate structures may not be fully disclosed."
}