{
  "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=126854707",
  "ord_data_issue": null,
  "title": "Roboticized AI-assisted microfluidic photocatalytic synthesis and screening up to 10,000 reactions per day",
  "doi": "10.1038/s41467-024-53204-6",
  "journal": "Nature Communications",
  "publication_date": "2024-10-12",
  "authors": [
    "Jia-Min Lu",
    "Huifeng Wang",
    "Qi-Hang Guo",
    "Jianwei Wang",
    "Tongtong Li",
    "Kexin Chen",
    "Mengting Zhang",
    "Jianbo Chen",
    "Qian-Nuan Shi",
    "Yi Huang",
    "Shao-Wen Shi",
    "Guangyong Chen"
  ],
  "article_open_access": {
    "status": "gold",
    "license": "cc-by-nc-nd"
  },
  "dataset_size_estimate": 12000,
  "experiment_type": "HTE flow photo",
  "ord_priority": "High",
  "ord_difficulty": "Easy",
  "source_data_kind": "open_repository_machine_readable",
  "smiles_in_source": "no",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://github.com/LJM-1997/NCOMMS-24-15301-T/blob/main/AI-assisted%20cross-species%20prediction/Data/Photocatalysis_data.xlsx",
      "what": "XLSX (0.6 MB) with 12,000 rows. Columns: substrate species (S-1..S-5), photocatalyst species (Ir-1..Ir-5), selected wavelength, concentration, photocatalyst mol% and concentration, flow rate, laser intensity, and absorbance (non-stable and stable).",
      "license": "MIT (repository LICENCE.txt)"
    },
    {
      "url": "https://github.com/LJM-1997/NCOMMS-24-15301-T/tree/main/AI-assisted%20absorbance%20prediction/Dataset",
      "what": "dataset.xlsx (10.8 MB, not downloaded). Per its README there are 6 worksheets; the sixth summarizes all 12,000 screening experiments with 8 condition variables and 40 non-steady-state absorbance recordings. It overlaps the file above.",
      "license": "MIT (repository LICENCE.txt)"
    },
    {
      "url": "https://doi.org/10.1038/s41467-024-53204-6",
      "what": "Article (Nature Communications 2024), needed to identify the substrates, the Ir photocatalysts, the reaction and the product. OpenAlex reports gold OA under CC BY-NC-ND, which is the article license.",
      "license": "cc-by-nc-nd (article, per OpenAlex)"
    }
  ],
  "notes": "Data: https://github.com/LJM-1997/NCOMMS-24-15301-T (MIT). The file 'AI-assisted cross-species prediction/Data/Photocatalysis_data.xlsx' holds 12,000 rows of microfluidic photocatalytic condition screening. It varies substrate (S-1..S-5), Ir photocatalyst (Ir-1..Ir-5), monitoring wavelength, substrate concentration, catalyst loading, flow rate and laser power, and reports in-line UV absorbance ('non_stable' and 'stable'). The larger 'AI-assisted absorbance prediction/Dataset/dataset.xlsx' (10.8 MB) covers the same 12,000 experiments plus 40 time-resolved absorbance readings per row. Choose one file as the source to avoid duplicates. Only codes identify the substrates and photocatalysts, so take their structures, the reaction and the product from the paper and its SI (https://doi.org/10.1038/s41467-024-53204-6). The outcome is absorbance, not yield, so decide how the ORD outcome represents it and document that choice.",
  "verification_caveats": "Outcomes are UV absorbance values (a proxy for conversion), not yields, so they need a custom or analytical measurement encoding. These are continuous-flow microfluidic reactions characterized by flow rate and light intensity. Products may not be characterized for each run. Two repo files overlap. There are 12,000 near-identical reaction records with a small chemical space."
}