{
"problem": {
"id": "prb_7veklqptwo",
"slug": "ord-song-2025-ired-19f-nmr-screening",
"title": "High-Throughput 19F NMR Chiral Analysis for Screening and Directed Evolution of Imine Reductases",
"structure": "SOLVE",
"status": "open",
"campaign": "open-reaction-database-wishlist",
"summary": "Curate this paper's reaction data into a validated Open Reaction Database dataset. ACS Central Sci 2025, DOI 10.1021/acscentsci.5c00498. About 300 reactions · HTE biocatalytic. ORD wishlist priority Medium, difficulty Hard. Source data: tables in the Supporting Information PDF."
},
"revision": {
"id": "prv_0c5sa28p2s",
"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:** High-Throughput 19F NMR Chiral Analysis for Screening and Directed Evolution of Imine Reductases\n- **Authors:** Shucheng Song, Chenyang Wang, Wenjing Bao et al.\n- **Published:** ACS Central Sci, 2025-06-02\n- **DOI:** [10.1021/acscentsci.5c00498](https://doi.org/10.1021/acscentsci.5c00498)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=127173320)\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 300 reactions; HTE biocatalytic): 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\nThis paper screens imine reductases (IREDs) for reductive amination by high-throughput 19F NMR chiral analysis, with directed evolution of IRED-195. There are about 300 reactions. The article is CC-BY and in PMC (PMC12291108). The SI PDF, available from the Europe PMC supplementary-files bundle, is text-extractable. Tables S1-S4 give, per enzyme or mutant, the 19F NMR integrals for the (R)/(S) products and the internal standard, plus yield (%) and ee (%). Tables S5-S9 cover conditions, analytical validation and preparative runs. Reaction conditions are printed under each table. For example, cell-free extract, substrate, amine, NADP+, GDH/glucose recycling, KPi buffer, DMSO, 30 °C, 12 h. Table S11 maps IRED-n labels to NCBI protein accessions, and mutants are given as point mutations of IRED-195. Substrate, amine and product structures appear only as scheme images, so SMILES must be drawn for this small set. Enzymes need an agreed ORD representation, such as a NAME plus a CUSTOM identifier holding the NCBI accession, or an AMINO_ACID_SEQUENCE fetched from NCBI. Record 'N.D.' entries as no product detected, and represent '>99' as a bounded value.\n\nKnown locations:\n\n- [https://pmc.ncbi.nlm.nih.gov/articles/PMC12291108/](https://pmc.ncbi.nlm.nih.gov/articles/PMC12291108/): PMC open-access copy of the article (license: CC-BY (per Europe PMC))\n- [https://www.ebi.ac.uk/europepmc/webservices/rest/PMC12291108/supplementaryFiles](https://www.ebi.ac.uk/europepmc/webservices/rest/PMC12291108/supplementaryFiles): Europe PMC supplementary bundle (zip, 6.8 MB) containing oc5c00498_si_001.pdf (6.3 MB, 50 pp). Text-extractable tables: S1 (1a yields/ee across the IRED panel), S2 (2a), S3 (directed evolution mutants of IRED-195), S4 (4a), S5-S9 (validation/conditions/whole-cell/preparative), S10 primers, S11… (license: CC-BY (distributed with CC-BY article; SI license not separately stated))\n- [https://doi.org/10.1021/acscentsci.5c00498](https://doi.org/10.1021/acscentsci.5c00498): ACS version of record (not fetched; ACS pages block bots) (license: CC-BY (article))\n\n## Pitfalls\n\nBiocatalysis: enzymes are identified by accession or mutation, not SMILES. Cell-free extract and whole-cell catalysts are ill-defined inputs. Cofactor recycling systems add inputs. Outcomes include ee and stereochemistry, and some values are 'N.D.' or '>99'. Several substrates/products mean several templates across tables S1-S4. Yields are computed from integrals versus an internal standard, which is an NMR yield, not an isolated yield.\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": "sha256:6503d6f1fc6f93dc1811a3bd101cf816be549e534f30183845c059fc1c084214",
"size_bytes": 3558,
"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_7veklqptwo",
"revision": "/api/problems/prb_7veklqptwo/revisions/1",
"mcp": "start_attempt {\"problem\":\"ord-song-2025-ired-19f-nmr-screening\",\"revision\":1,\"provenance\":\"mixed\"}"
}
}