{
  "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=126570006",
  "ord_data_issue": null,
  "title": "Development of copper-catalyzed deaminative esterification using high-throughput experimentation",
  "doi": "10.1038/s42004-022-00698-0",
  "journal": "Communications Chemistry",
  "publication_date": "2022-07-19",
  "authors": [
    "Yuning Shen",
    "Babak A. Mahjour",
    "Tim Cernak"
  ],
  "article_open_access": {
    "status": "gold",
    "license": "cc-by"
  },
  "dataset_size_estimate": 1536,
  "experiment_type": "HTE",
  "ord_priority": "Medium",
  "ord_difficulty": "Hard",
  "source_data_kind": "open_repository_machine_readable",
  "smiles_in_source": "no",
  "needs_author_contact": true,
  "data_locations": [
    {
      "url": "https://github.com/cernak-lab/acid-amine-esterification",
      "what": "Repo (also reachable as cernaklab/acid-amine-esterification). It has YS0500301-04.csv, which are LCMS AreaAbs exports per well with placeholder analyte names (Substance01-11, caffeine/sulfadoxin internal standards, hydrodeamination product). It also has YS01230-assay yield .xlsx (well -> ratio/assay yield) and YS01482-1.xlsx (UV plate-reader spectra). There is no plate map or SMILES. Last push is March 2022.",
      "license": "none declared (no LICENSE file)"
    },
    {
      "url": "https://www.nature.com/articles/s42004-022-00698-0",
      "what": "Article page. Data availability says raw data and experimental procedures are in the Supplementary Information. The code is on GitHub.",
      "license": "CC-BY 4.0 (article)"
    },
    {
      "url": "https://media.springernature.com/original/springer-static/esm/art%3A10.1038%2Fs42004-022-00698-0/MediaObjects/42004_2022_698_MOESM1_ESM.pdf",
      "what": "Supplementary Information PDF, 9.5 MB. Its size was confirmed but the contents were not inspected, so it is not known whether it contains plate layouts.",
      "license": "likely CC-BY 4.0 as for the article (unverified)"
    }
  ],
  "notes": "Cu-catalysed deaminative esterification of carboxylic acids with aryl diazonium salts (Cu(MeCN)4BF4, 2,4,6-collidine), studied by HTE. There are about 1536 reactions across 1536-well format screens. Public sources: (1) The GitHub repo cernak-lab/acid-amine-esterification has four LCMS area-export CSVs (one per ~384-well plate). Analytes are generic placeholders (Substance01-11), with caffeine/sulfadoxin internal standards and a hydrodeamination side product. It also has an assay-yield XLSX and a UV-spectra XLSX. The repo has no license and no plate map. (2) The paper's data-availability statement puts the raw data and procedures in the SI PDF. First step: confirm whether the SI contains the plate layouts (well -> acid, diazonium salt, catalyst, base, solvent) and the substance-to-structure key. Without them, the repo CSVs cannot be turned into reactions. It is also not certain that the repo files correspond exactly to the paper's reported screens. Structures must be converted to SMILES from the SI. Outcomes are LCMS area ratios versus an internal standard or calibrated assay yields; state which one is used.",
  "verification_caveats": "Raw LCMS exports use placeholder analyte names, so the mapping from well to reaction is not in machine-readable form. Outcomes are LCMS area ratios versus an internal standard, and only some are calibrated assay yields. There may be several plates/screens (optimisation vs scope) with different templates. Diazonium salts are prepared separately, which may need its own reaction or be treated as an input compound."
}