{
  "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=126570057",
  "ord_data_issue": null,
  "title": "Automated multi-objective reaction optimisation: which algorithm should I use",
  "doi": "10.1039/D1RE00549A",
  "journal": "Reaction Chem Eng",
  "publication_date": "2022-01-01",
  "authors": [
    "Pia Müller",
    "Adam D. Clayton",
    "Jamie A. Manson",
    "Samuel Riley",
    "Oliver S. May",
    "Norman Govan",
    "Stuart Notman",
    "Steven V. Ley",
    "Thomas William Chamberlain",
    "Richard A. Bourne"
  ],
  "article_open_access": {
    "status": "green",
    "license": null
  },
  "dataset_size_estimate": null,
  "experiment_type": null,
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "si_pdf_tables",
  "smiles_in_source": "no",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://doi.org/10.1039/D1RE00549A",
      "what": "Reaction Chemistry & Engineering article and ESI (experimental details, optimisation iterations in SI section 4, Figures S8-S14)",
      "license": "RSC standard terms"
    },
    {
      "url": "https://eprints.whiterose.ac.uk/id/eprint/182950/",
      "what": "Accepted manuscript PDF (describes the experimental setup and run counts; no data tables)",
      "license": "Repository copy; no CC license stated"
    },
    {
      "url": "https://github.com/adamc1994/MultiChem",
      "what": "MultiChem reaction-simulator test problems (code for the in-silico benchmarks, not experimental data)",
      "license": "no license file"
    }
  ],
  "notes": "Source: Mueller et al., React. Chem. Eng. 2022, doi:10.1039/D1RE00549A (accepted manuscript on White Rose eprints 182950). Most of the paper benchmarks multi-objective optimisation algorithms on simulated problems; only the experimental validation is in scope. That validation is continuous-flow oxidation of methyl phenyl sulfide by H2O2 to the sulfoxide (desired) and the sulfone. Variables: temperature, residence time and H2O2 equivalents. Responses: conversion, selectivity and space-time yield by online GC-MS with alpha,alpha,alpha-trifluorotoluene as internal standard. Runs: two optimisations (TSEMO and EIM-EGO), each 15 Latin-hypercube initial experiments plus 35 iterations, with one condition repeated six times for reproducibility. Take per-run conditions and results from the ESI (section 4). Structures are simple (e.g., CSc1ccccc1, CS(=O)c1ccccc1, CS(=O)(=O)c1ccccc1, OO) but not given as SMILES. Encode as flow reactions at steady state, with reactor volume, flow rates and back-pressure from the ESI. The MultiChem GitHub repository holds simulator code only.",
  "verification_caveats": "Continuous-flow, steady-state sampling: residence time comes from flow rates and reactor volume, with sampling after 1.5 reactor volumes. Outcomes are GC-MS calibrated conversions and selectivities, not isolated yields. Space-time yield is a derived metric. Water in the H2O2 solution affects the stated equivalents."
}