{
  "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=126570033",
  "ord_data_issue": null,
  "title": "Data-Driven Multi-Objective Optimization Tactics for Catalytic Asymmetric Reactions Using Bisphosphine Ligands",
  "doi": "10.1021/jacs.2c08513",
  "journal": "Journal of the American Chemical Society",
  "publication_date": "2022-12-27",
  "authors": [
    "Jordan J. Dotson",
    "Lucy van Dijk",
    "Jacob C. Timmerman",
    "Samantha Grosslight",
    "Richard C. Walroth",
    "Francis Gosselin",
    "Kurt Püntener",
    "Kyle A. Mack",
    "Matthew S. Sigman"
  ],
  "article_open_access": {
    "status": "green",
    "license": null
  },
  "dataset_size_estimate": 63,
  "experiment_type": "mostly DFT but some HTE",
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "open_repository_machine_readable",
  "smiles_in_source": "no",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://github.com/SigmanGroup/Multiobjective_Optimization/blob/HEAD/Logistic_Regression/Example_Rxn_Data.xlsx",
      "what": "Sheet 'Data': 63 rows of ligand name (e.g. (R,R)-Ph-BPE), ligand library ID (e.g. 251_1) and Conversion. No SMILES and no ee column.",
      "license": "CC0-1.0"
    },
    {
      "url": "https://github.com/SigmanGroup/Multiobjective_Optimization",
      "what": "Repo with the bisphosphine parameter library (Parameters_10_21_22.xlsx 7.2 MB; Logistic_Regression/Bisphosphine_Parameters.xlsx 6.6 MB; neither downloaded) and DFT logs. It may help map ligand IDs to structures.",
      "license": "CC0-1.0"
    },
    {
      "url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC10194998/",
      "what": "Author manuscript (NIH), needed for reaction scheme, substrate, conditions, HTE protocol and any ee/selectivity data",
      "license": "unknown (author manuscript; publisher ACS)"
    }
  ],
  "notes": "The paper is mainly computational (DFT ligand parameterization and statistical modeling), with a modest experimental HTE component. Experimental data: GitHub SigmanGroup/Multiobjective_Optimization (CC0-1.0), file Logistic_Regression/Example_Rxn_Data.xlsx. It has 63 rows of bisphosphine ligand name, library ID and conversion (%). The file has no SMILES, substrates or conditions. Ligand structures must be assigned from names with the correct absolute configuration: BPE, DuPhos, Josiphos and Walphos families, and others. The larger parameter spreadsheets in the repo (7 MB) may help map IDs. The substrate, product, catalyst precursor, conditions and analysis method come from the paper and its SI (JACS, 10.1021/jacs.2c08513; NIH author manuscript PMC10194998). Check whether the paper reports enantioselectivity for these experiments that the spreadsheet omits. Do not include DFT or computed data in the ORD dataset.",
  "verification_caveats": "Ligand identity is given only as names or IDs, so stereochemistry-sensitive SMILES assignment is error-prone. Only conversion is present in the file, and the multi-objective data (e.g. ee) may be elsewhere or absent. It is unclear whether all 63 points share one reaction."
}