{
  "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=126570097",
  "ord_data_issue": null,
  "title": "Kinetic and Data-Driven Reaction Analysis for Pharmaceutical Process Development",
  "doi": "10.1021/acs.iecr.9b03578",
  "journal": "I&EC",
  "publication_date": "2019-09-19",
  "authors": [
    "Ke Wang",
    "Lu Han",
    "Jason G. Mustakis",
    "Bryan Li",
    "Javier Magano",
    "David B. Damon",
    "Amélie Dion",
    "Mark T. Maloney",
    "Ronald J. Post",
    "Ruizhi Li"
  ],
  "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": "unknown",
  "needs_author_contact": true,
  "data_locations": [
    {
      "url": "https://api.figshare.com/v2/articles/9941501",
      "what": "ACS SI PDF ie9b03578_si_001.pdf (1.06 MB); contents not inspected",
      "license": "Labeled CC BY-NC 4.0 on figshare (ACS SI mirror); not verified against ACS terms"
    },
    {
      "url": "https://doi.org/10.1021/acs.iecr.9b03578",
      "what": "Ind. Eng. Chem. Res. 2019 article (closed access); kinetic and semiparametric modeling of reaction profiles",
      "license": "ACS standard (closed)"
    }
  ],
  "notes": "Source: Wang et al., Ind. Eng. Chem. Res. 2019 (doi:10.1021/acs.iecr.9b03578). Methods paper comparing kinetic and data-driven (semiparametric) modeling of dynamic reaction profiles. The single industrial case study is a chemoselective methyl ester hydrolysis studied over a designed set of conditions with time-course sampling. The article is closed-access. The SI is one PDF (~1 MB) with no machine-readable data file. Reaction profiles are expected to be available mainly as figures, and substrate structure disclosure has not been verified.",
  "verification_caveats": "Time-course (kinetic) outcomes: each DoE run has multiple timepoints that need ORD ProductMeasurement/time handling. Values digitized from plots are approximate. The substrate may be a proprietary pharmaceutical intermediate with an undisclosed structure. Only one reaction type is involved, and conditions vary by DoE factors."
}