{
  "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=126844397",
  "ord_data_issue": null,
  "title": "Selected Ion Monitoring Using Low-Cost Mass Spectrum Detectors Provides a Rapid, General, and Accurate Method for Enantiomeric Excess Determination in High-Throughput Experimentation",
  "doi": "10.1021/acscatal.2c01628",
  "journal": "ACS Catalysis",
  "publication_date": "2022-05-23",
  "authors": [
    "Katerina M. Korch",
    "Jacob C. Hayes",
    "Raphael S. Kim",
    "Jessica Sampson",
    "Austin T. Kelly",
    "Donald A. Watson"
  ],
  "article_open_access": {
    "status": "green",
    "license": null
  },
  "dataset_size_estimate": 96,
  "experiment_type": "HTE",
  "ord_priority": "Medium",
  "ord_difficulty": "Hard",
  "source_data_kind": "si_pdf_tables",
  "smiles_in_source": "unknown",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://doi.org/10.1021/acscatal.2c01628",
      "what": "ACS Catalysis article landing page and ACS-hosted SI (experimental details, tabulated data, LC traces)",
      "license": "ACS publisher terms"
    },
    {
      "url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9894240/",
      "what": "PMC NIH author manuscript (NIHMS1865591)",
      "license": "NIH public access author manuscript (not an open license)"
    },
    {
      "url": "https://pmc.ncbi.nlm.nih.gov/articles/instance/9894240/bin/NIHMS1865591-supplement-supporting_information.pdf",
      "what": "Supporting Information PDF (13.3 MB; listed on PMC, not downloaded) with the four data tables",
      "license": "not openly licensed (ACS SI via NIH public access)"
    }
  ],
  "notes": "Source: Korch et al., ACS Catal. 2022, doi:10.1021/acscatal.2c01628; NIH author manuscript and SI on PMC (PMC9894240). The paper uses selected ion monitoring with a low-cost MS detector to determine enantiomeric excess in HTE. About 96 reactions are tabulated across four tables in the Supporting Information PDF. Transcribe the reaction conditions and ee (and yield where given) per well. Assign stereo-defined SMILES for the chiral catalysts/ligands and products. Record the analytical method (SIM-MS, and UV/vis where given for comparison). The authors may hold a machine-readable CSV of these tables, but the public SI is enough. The SI is not openly licensed. Cite it, but do not redistribute it.",
  "verification_caveats": "The primary outcome is ee, possibly reported by both SIM-MS and UV for the same wells, so the ORD record should keep the two analyses distinct. The four tables may cover different reactions or conditions, which could mean multiple templates. Chiral catalysts need correct stereochemistry. The paper is methods-focused, so some rows may be calibration or validation samples rather than reactions."
}