{
  "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=126859033",
  "ord_data_issue": null,
  "title": "Enabling High Throughput Kinetic Experimentation by Using Flow as a Differential Kinetic Technique",
  "doi": "10.1002/anie.202318146",
  "journal": "ACIE",
  "publication_date": "2023-12-11",
  "authors": [
    "Gavin Lennon",
    "Paul Dingwall"
  ],
  "article_open_access": {
    "status": "hybrid",
    "license": "cc-by"
  },
  "dataset_size_estimate": 216,
  "experiment_type": "flow kinetics",
  "ord_priority": "High",
  "ord_difficulty": "Hard",
  "source_data_kind": "open_repository_machine_readable",
  "smiles_in_source": "unknown",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://github.com/pdingwall/htke",
      "what": "Repo with htke/ Python package (load_conditions.py, process_ir_data.py, rpka.py, spka.py), two example notebooks, and ir_data/ with about 25 experiment folders (GL-05-36 … GL-06-53-4, some processing variants). Each holds Conditions.xlsx, Stocks.xlsx, processed RPKA xlsx workbooks and text exports. Last push 2023-07-21, before publication.",
      "license": "none declared (no LICENSE file; GitHub license null)"
    },
    {
      "url": "https://doi.org/10.1002/anie.202318146",
      "what": "Article (Angew. Chem. Int. Ed.) and Wiley SI",
      "license": "CC BY per OpenAlex (article; the SI license was not verified)"
    }
  ],
  "notes": "High-throughput kinetics using flow as a differential kinetic technique (Queen's University Belfast), Angew. Chem. Int. Ed. 2023, DOI 10.1002/anie.202318146 (CC BY article). Raw in-line IR data, per-experiment Conditions.xlsx and Stocks.xlsx files, and the Python processing package (htke) are public at github.com/pdingwall/htke. The repo declares no license, and its last commit predates publication, so experiment IDs (GL-xx-yy folders) must be mapped to the experiments reported in the paper and SI. Some folders are processing variants of the same run (baseline, 2nd derivative, normalized), so use one canonical processed result per experiment. A key modeling decision: whether each time point or flow-rate step is a separate Reaction or a time-resolved outcome of one Reaction. The card lists about 216 data points.",
  "verification_caveats": "Transient flow and time-resolved outcomes do not fit the ORD Reaction model cleanly. Outcomes are IR-derived concentrations or conversions rather than yields. Processed results depend on the chosen processing pipeline (several variants exist). The repo may not contain every experiment in the paper."
}