{
  "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=126569982",
  "ord_data_issue": null,
  "title": "Accelerating Pharmaceutical Process Development with an Acoustic Droplet Ejection-Multiple Reaction Monitoring-Mass Spectrometry Workflow",
  "doi": "10.1021/acs.analchem.3c04211",
  "journal": "Anal Chem",
  "publication_date": "2024-01-02",
  "authors": [
    "Hang Hu",
    "Andrew N. Singh",
    "Dan Lehnherr",
    "Velabo Mdluli",
    "Stephanie W. Chun",
    "Amanda M. Makarewicz",
    "Joseph R. Gouker",
    "Ophelia I. Ukaegbu",
    "Shasha Li",
    "Xiujuan Wen",
    "David G. McLaren",
    "Juan Esteban Velásquez"
  ],
  "article_open_access": {
    "status": "closed",
    "license": null
  },
  "dataset_size_estimate": 96,
  "experiment_type": "HTE",
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "author_request_needed",
  "smiles_in_source": "no",
  "needs_author_contact": true,
  "data_locations": [
    {
      "url": "https://acs.figshare.com/articles/journal_contribution/Accelerating_Pharmaceutical_Process_Development_with_an_Acoustic_Droplet_Ejection-Multiple_Reaction_Monitoring-Mass_Spectrometry_Workflow/24926688",
      "what": "SI PDF ac3c04211_si_001.pdf (14 pp): 96-well plate layout and stock-solution recipes, Table S2 of ligands L1-L24 with names/CAS/MDL, analytical methods; no per-well outcome table",
      "license": "CC BY-NC 4.0 as labelled on the ACS figshare mirror"
    },
    {
      "url": "https://doi.org/10.1021/acs.analchem.3c04211",
      "what": "Article (Anal Chem 2024) with the screen results (ADE-MRM-MS vs LC-UV)",
      "license": "closed (ACS)"
    }
  ],
  "notes": "This paper describes an acoustic droplet ejection MRM-MS assay applied to a 96-reaction Ni-catalysed C-N coupling screen (Anal Chem 2024, Merck). The SI (ACS figshare mirror, labelled CC BY-NC 4.0) fully specifies the plate. Reactants are ethyl 4-bromobenzoate (0.1 M) and morpholine (3 equiv). The screen spans 24 sp2-N ligands (L1-L24, names and CAS numbers in Table S2), Ni(COD)2 or Ni(COD)(DQ) at 10 mol%, and K3PO4 or Na2CO3 (1.5 equiv), in DMA at 104 C for 15 h with the row/column layout. Per-well results are not tabulated in the SI and appear only in the paywalled main article, probably as figures. The paper also includes a biocatalytic peptide-ligation enzyme-library screen, which is likely out of scope for ORD. Pitfalls: outcomes are MS/UV responses normalised to a caffeine internal standard, not isolated yields.",
  "verification_caveats": "Outcome values are missing from public SI. Measurements are analytical (ADE-MRM-MS and LC-UV, normalised to a caffeine internal standard), so outcome types must be area/ratio rather than yield. Ligands are identified by name and CAS, and SMILES must be derived. The enzyme-variant screen does not fit ORD's reaction model well and should probably be excluded."
}