{
  "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=126569972",
  "ord_data_issue": null,
  "title": "Autonomous Multi-Step and Multi-Objective Optimization Facilitated by Real-Time Process Analytics",
  "doi": "10.1002/advs.202105547",
  "journal": "Advanced Science",
  "publication_date": "2022-02-01",
  "authors": [
    "Peter Sagmeister",
    "Florian F. Ort",
    "Clemens E. Jusner",
    "Dominique Hébrault",
    "Thomas G. Tampone",
    "Frédéric G. Buono",
    "Jason D. Williams",
    "Christian Oliver Kappe"
  ],
  "article_open_access": {
    "status": "gold",
    "license": "cc-by"
  },
  "dataset_size_estimate": null,
  "experiment_type": "automated flow",
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "author_request_needed",
  "smiles_in_source": "partial",
  "needs_author_contact": true,
  "data_locations": [
    {
      "url": "https://europepmc.org/article/PMC/PMC8981902",
      "what": "Open full text (Europe PMC XML fetched). The data statement says 'available from the corresponding author upon reasonable request'. SI file ADVS-9-2105547-s001.pdf is listed but was not retrievable (403).",
      "license": "CC-BY-4.0 (article)"
    },
    {
      "url": "https://doi.org/10.1002/advs.202105547",
      "what": "Publisher landing (Wiley, Advanced Science, open access)",
      "license": "CC-BY-4.0 (article; SI and data terms not stated)"
    }
  ],
  "notes": "Autonomous multi-step, multi-objective self-optimization in continuous flow, using inline benchtop NMR and FTIR with chemometric models (indirect hard modeling) as real-time process analytics. Per the Data Availability Statement, the underlying data are available from the corresponding author on request. No public data deposit was found. The SI (PDF) may contain partial tables of optimization experiments but has not been inspected. Curation is blocked until the experimental data are obtained. The article text and SI can then supply conditions: flow rates, residence times, temperatures, equivalents, and outcomes quantified by NMR/IR models. Structures are small molecules, so SMILES must be written by the curator.",
  "verification_caveats": "Multi-step telescoped flow with outcomes quantified by chemometric models on inline NMR/FTIR rather than chromatography, so analysis provenance must be described. Self-optimization iterations are sequential steady states. Multi-objective outcomes (yield, throughput, etc.) may need custom measurements."
}