{
"problem": {
"id": "prb_9zgje0wpcv",
"slug": "ord-aguirre-2021-chembead-xec-hte",
"title": "ChemBead Enabled High-Throughput Cross-Electrophile Coupling Reveals a New Complementary Ligand",
"structure": "SOLVE",
"status": "open",
"campaign": "open-reaction-database-wishlist",
"summary": "Curate this paper's reaction data into a validated Open Reaction Database dataset. Chem Eur J 2021, DOI 10.1002/chem.202102347. Source data: plate images or heatmaps."
},
"revision": {
"id": "prv_fxejt8rss6",
"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:** ChemBead Enabled High-Throughput Cross-Electrophile Coupling Reveals a New Complementary Ligand\n- **Authors:** Ana L. Aguirre, Nathan L. Loud, Keywan A. Johnson et al.\n- **Published:** Chem Eur J, 2021-07-07\n- **DOI:** [10.1002/chem.202102347](https://doi.org/10.1002/chem.202102347)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570063)\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: 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\nChemBeads-enabled HTE of Ni-catalyzed cross-electrophile coupling: aryl bromides with alkyl halides, Zn or Mn reductant coated on glass beads, several ligands including BpyCam. The paper reports an array of 3 x 222 micromolar reactions. The main-text outcomes are a color-coded grid: product ion observed at 10 umol scale, observed but not isolated in >95% purity at 100 umol, or no ion observed. Isolated yields by mass-directed HPLC are given for selected products, with ligand noted only where it mattered. A separate panel compares Zn powder with Zn@ChemBeads using GC yields against a 1,3,5-trimethoxybenzene internal standard. No machine-readable data file is known. The SI (PDF) has not been checked for a per-well table. Without one, outcomes can only be transcribed from figures as qualitative detection results, and substrate structures must be drawn.\n\nKnown locations:\n\n- [https://pmc.ncbi.nlm.nih.gov/articles/PMC8554800/](https://pmc.ncbi.nlm.nih.gov/articles/PMC8554800/): NIH author manuscript. The text describes 3 x 222 micromolar reactions, color-coded outcomes (green/yellow/red by MS detection and isolation purity) and isolated yields via mass-directed HPLC for some products. The listing shows one SI PDF (NIHMS1737435-supplement-supinfo.pdf), which was not… (license: unknown (NIH author manuscript))\n- [https://doi.org/10.1002/chem.202102347](https://doi.org/10.1002/chem.202102347): Publisher version (Chem Eur J, Wiley) (license: publisher terms (not open per OpenAlex))\n\n## Pitfalls\n\nOutcomes are mostly qualitative (MS ion detected / not detected), with isolated yields only for a subset. Heterogeneous reductant on glass beads, with amounts given as bead mass and loading. Three ligand/condition sets across 222 substrate pairs. Transcription from a color grid is error-prone.\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": "sha256:3000aa0959e7f4daaaf54c357ef2b25ff37546aa3680b3711944100d93107ca4",
"size_bytes": 2766,
"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_9zgje0wpcv",
"revision": "/api/problems/prb_9zgje0wpcv/revisions/1",
"mcp": "start_attempt {\"problem\":\"ord-aguirre-2021-chembead-xec-hte\",\"revision\":1,\"provenance\":\"mixed\"}"
}
}