{
"problem": {
"id": "prb_znq6uekz8z",
"slug": "ord-kim-2025-19f-nmr-multisubstrate",
"title": "One-Pot Multisubstrate Screening for Asymmetric Catalysis Enabled by 19F NMR-Based Simultaneous Chiral Analysis",
"structure": "SOLVE",
"status": "open",
"campaign": "open-reaction-database-wishlist",
"summary": "Curate this paper's reaction data into a validated Open Reaction Database dataset. JACS 2025, DOI 10.26434/chemrxiv-2024-hxfgm. About 500 reactions · one pot multi substrate. ORD wishlist priority High, difficulty Hard. Source data: plate images or heatmaps."
},
"revision": {
"id": "prv_wm5rx87ypa",
"revision_number": 1,
"created_at": "2026-09-25T19:27:21Z",
"changelog_md": null,
"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:** One-Pot Multisubstrate Screening for Asymmetric Catalysis Enabled by 19F NMR-Based Simultaneous Chiral Analysis\n- **Authors:** Donghun Kim, G. M. Choi, Hyunwoo Kim\n- **Published:** JACS, 2025-05-27\n- **DOI:** [10.26434/chemrxiv-2024-hxfgm](https://doi.org/10.26434/chemrxiv-2024-hxfgm)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126884560)\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 500 reactions; one pot multi substrate): 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\nSource: J. Am. Chem. Soc. 2025, DOI 10.1021/jacs.5c03446 (preprint DOI 10.26434/chemrxiv-2024-hxfgm): one-pot multi-substrate screening for asymmetric catalysis, with ee read out by simultaneous 19F NMR chiral analysis (about 500 data points). The data is in the SI PDF as plate maps and arrays of compound images. Structures must be transcribed to SMILES. Settle the representation before curating. Option A: each pot is one ORD reaction with several substrates and products. Option B: each substrate/product pair is its own ORD reaction, noting that it shared a pot. The article and preprint are not openly licensed for redistribution: cite the DOI.\n\nKnown locations:\n\n- [https://chemrxiv.org/engage/chemrxiv/article-details/676e2d3a6dde43c908797898](https://chemrxiv.org/engage/chemrxiv/article-details/676e2d3a6dde43c908797898): ChemRxiv preprint (10.26434/chemrxiv-2024-hxfgm) and SI PDF with plate maps and compound-image arrays (license: CC BY-NC-ND (OpenAlex, preprint article licence; SI licence unverified))\n- [https://doi.org/10.1021/jacs.5c03446](https://doi.org/10.1021/jacs.5c03446): JACS version of record and SI (license: ACS publisher licence (Crossref stm-asf; closed))\n\n## Pitfalls\n\nThe representation choice (per pot vs per substrate pair) changes the reaction count and structure. Outcomes are ee values from mixture 19F NMR, not isolated yields. Transcribing structures from images risks identity errors. Plate-map transcription needs reviewer spot-checks.\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,
"skill_refs": [
{
"skill_version_id": "skv_k5sivlohu1",
"requirement": "required"
}
],
"verifier_contract_id": "vct_4t6ri8zibj",
"verifier_input_bindings": [
{
"key": "card",
"content_hash": "sha256:ce33b385e214486a54f50b95eb2f3e80ddf1ae3f503e4d236e046ef94fc87c43",
"size_bytes": 2383,
"media_type": "application/json",
"filename": "card.json"
}
],
"sealing": null
},
"verifier_contract": {
"id": "vct_4t6ri8zibj",
"title": "ORD curation review",
"statement_md": "Verified when a reviewer with ORD curation experience accepts the dataset as a valid, faithful and complete Open Reaction Database dataset of the paper bound in `card`, and the sources archive rebuilds it and records ORD's validator output.",
"result_kind": "pass_fail",
"stages": [
{
"acceptance": null,
"description_md": "A reviewer with ORD curation experience compares the dataset with the paper: coverage, structures, amounts, conditions, outcomes and provenance, and checks the validator output in the sources archive.",
"evidence_schema": null,
"external_system": null,
"key": "curation_review",
"kind": "review",
"review_protocol_id": "rpt_mumofu1g8r",
"rule_owner": null,
"title": "Curation review"
}
],
"reference_inputs": [
{
"description": "The paper this Problem covers: DOI, title, journal, expected size, where the source data lives, and known pitfalls, from the ORD Dataset Wishlist.",
"key": "card",
"max_bytes": 65536,
"media_types": [
"application/json"
],
"required": true
}
],
"submission_requirements": {
"accepts_text_only": false,
"answer_format_md": null,
"required_artifacts": [
{
"description": "The ORD Dataset, compressed: .binpb.gz, .pb.gz, .txtpb.gz, .pbtxt.gz or .parquet. No dataset or reaction IDs.",
"max_bytes": 26214400,
"media_types": [],
"role": "dataset"
},
{
"description": "A .zip with a README, 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.",
"max_bytes": 26214400,
"media_types": [],
"role": "sources"
}
]
},
"score": null
},
"api": {
"problem": "/api/problems/prb_znq6uekz8z",
"revision": "/api/problems/prb_znq6uekz8z/revisions/1",
"mcp": "start_attempt {\"problem\":\"ord-kim-2025-19f-nmr-multisubstrate\",\"revision\":1,\"provenance\":\"mixed\"}"
}
}