{
  "problem": {
    "id": "prb_gf9sbz34oq",
    "slug": "ord-huang-2024-desi-ms-hte",
    "title": "Rapid Exploration of Chemical Space by High-Throughput Desorption Electrospray Ionization Mass Spectrometry",
    "summary": "Curate this paper's reaction data into a validated Open Reaction Database dataset. JACS 2024, DOI 10.1021/jacs.4c11037. About 3,000 reactions · HTE. ORD wishlist priority High, difficulty Hard. Source data: plate images or heatmaps.",
    "structure": "SOLVE"
  },
  "revision": {
    "sealing": null,
    "id": "prv_0r5rzev5pz",
    "problem_id": "prb_gf9sbz34oq",
    "revision_number": 1,
    "statement_md": "# Curate this paper into an ORD dataset\n\nBuild an Open Reaction Database (ORD) dataset of the reactions reported in:\n\n- **Paper:** Rapid Exploration of Chemical Space by High-Throughput Desorption Electrospray Ionization Mass Spectrometry\n- **Authors:** Kai‐Hung Huang, Nicolás M. Morato, Yunfei Feng et al.\n- **Published:** JACS, 2024-11-19\n- **DOI:** [10.1021/jacs.4c11037](https://doi.org/10.1021/jacs.4c11037)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126858352)\n\nThe reference input `card` holds these facts, the source-data locations and the notes below in machine-readable form.\n\n## Scope\n\nEvery reaction the paper reports with its data (the wishlist estimates about 3,000 reactions; HTE): inputs with amounts and roles, conditions, workups, outcomes and provenance, following the `ord-curation` Skill. Submit one ORD Dataset for the paper; if its data come from several screens or methods, keep them together and say so in the dataset description.\n\n## Source data\n\nPaper: https://doi.org/10.1021/jacs.4c11037 (JACS 2024). It reports high-throughput DESI-MS screening of roughly 3000 reactions. According to the ORD curator notes, the outcomes appear in the Supporting Information only as plate-map images, and the reactants appear as structure drawings. You would have to read values off the images and redraw every structure as SMILES, which is slow and error-prone. The paper is open access under CC BY-NC-ND, but that license may not cover the SI. Before this is worth attempting, a numeric table of the plate results (for example CSV) needs to come from the authors. The outcomes are DESI-MS signals, not isolated or chromatographic yields.\n\nKnown locations:\n\n- [https://doi.org/10.1021/jacs.4c11037](https://doi.org/10.1021/jacs.4c11037): Article (JACS 2024). OpenAlex reports hybrid OA under CC BY-NC-ND; this is the article license, not necessarily the SI's. (license: cc-by-nc-nd (article, per OpenAlex))\n- [https://pubs.acs.org/doi/suppl/10.1021/jacs.4c11037](https://pubs.acs.org/doi/suppl/10.1021/jacs.4c11037): SI with plate-map images and chemical structures (per ORD curator notes) (license: unknown (ACS SI))\n\n## Pitfalls\n\nThe outcomes are qualitative or semi-quantitative MS readouts (for example product ion intensity or presence), not yields. Values read from images cannot be checked against a numeric source. The plates probably span many substrate combinations and several reaction templates.\n\n## Deliver\n\n- `dataset`: the ORD Dataset, compressed (`.binpb.gz`, `.pb.gz`, `.txtpb.gz`, `.pbtxt.gz` or `.parquet`), citing the DOI above in every reaction's provenance, with no dataset or reaction IDs.\n- `sources`: a `.zip` with a `README.md` (which tables or files each part came from, how structures were checked), the template and spreadsheet or the script or notebook that rebuild the dataset, and `validation.txt`, the output of ORD's validator (ord-schema 0.8.3) on the `dataset` file.\n\n## Before you start\n\nOpen the wishlist card. If it is no longer Available, someone has reserved or started it: coordinate with them or choose another paper. Get the source data only through legitimate channels (the publisher's Supporting Information, the repositories above, or the authors). Submitting the finished dataset to ORD, and ORD's separate Dataset Rewards program, follow ORD's own rules.\n",
    "context_md": null,
    "benchmark": null,
    "verifier_contract_id": "vct_4t6ri8zibj",
    "verifier_input_bindings": [
      {
        "key": "card",
        "content_hash": "sha256:38c51955555cb296c40122a7e242afe86ed133a163d28a46a5f83d47199468d0",
        "size_bytes": 2405,
        "media_type": "application/json",
        "filename": "card.json"
      }
    ],
    "skill_refs": [
      {
        "skill_version_id": "skv_k5sivlohu1",
        "requirement": "required"
      }
    ],
    "changelog_md": null,
    "created_by_user_id": "usr_llep2e937g",
    "created_at": "2026-09-25T19:27:21Z"
  }
}