{
"problem": {
"id": "prb_w88b23cxgz",
"slug": "ord-zhong-2025-autocsp-hte-screening",
"title": "Production and evaluation of high-throughput reaction data from an automated chemical synthesis platform",
"structure": "SOLVE",
"status": "open",
"campaign": "open-reaction-database-wishlist",
"summary": "Curate this paper's reaction data into a validated Open Reaction Database dataset. Science China Chemistry 2025, DOI 10.1007/s11426-025-2676-x. About 432 reactions · HTE. ORD wishlist priority High, difficulty Hard. Source data: tables in the Supporting Information PDF."
},
"revision": {
"id": "prv_aykbvy3iok",
"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:** Production and evaluation of high-throughput reaction data from an automated chemical synthesis platform\n- **Authors:** Leiyun Zhong, Yiming Xu, Xinghai Li et al.\n- **Published:** Science China Chemistry, 2025-05-26\n- **DOI:** [10.1007/s11426-025-2676-x](https://doi.org/10.1007/s11426-025-2676-x)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=127181852)\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 432 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\nSource: the Supporting Information PDF on Springer's static-content server, linked from https://doi.org/10.1007/s11426-025-2676-x. The data tables have a text layer, so pdftotext -layout extracts them cleanly. They cover four HTE screens on an automated platform (AutoCSP): Suzuki-Miyaura (288 reactions), C-N coupling (48), amidation (96) and photocatalytic C-N coupling (48). Each row gives the varied conditions (solvent, base, ligand, coupling reagent or photocatalyst) and reports area ratio and assay yield (a fraction, determined chromatographically against an internal standard) for both the robotic run and a manual run. The stock-solution descriptions give the substrates by name (for example 4-trifluoromethoxyphenylboronic acid and 3-bromo-2-methylbenzoic acid), and Table S2 expands the reagent abbreviations. No SMILES are given; convert names to SMILES and check them by hand. The wishlist lists 432 reactions, but the SI sections sum to 480. Decide whether the photocatalytic screen is in scope and how to represent robot and manual replicates, for example as separate reactions or as separate outcomes. The article itself is not open access.\n\nKnown locations:\n\n- [https://doi.org/10.1007/s11426-025-2676-x](https://doi.org/10.1007/s11426-025-2676-x): Article (Science China Chemistry 2025). Crossref lists only the Springer TDM license, and OpenAlex marks it closed. (license: closed; Springer Nature TDM license only)\n- [https://static-content.springer.com/esm/art%3A10.1007%2Fs11426-025-2676-x/MediaObjects/11426_2025_2676_MOESM1_ESM.pdf](https://static-content.springer.com/esm/art%3A10.1007%2Fs11426-025-2676-x/MediaObjects/11426_2025_2676_MOESM1_ESM.pdf): SI PDF (3.9 MB). Text-extractable tables for Suzuki-Miyaura (288), C-N coupling (48), amidation (96) and photocatalytic C-N coupling (48). Table S2 expands reagent abbreviations to full names, and Table S1 has replicates. (license: publisher SI, no open license stated)\n\n## Pitfalls\n\nEach condition has two results (robot and manual), so the dataset may hold two reactions per row, and replicate handling must be explicit. Yields are chromatographic assay yields given as fractions, with area ratios against an internal standard; they are not isolated yields. There are four reaction templates across the screens. The reaction count on the wishlist card (432) does not match the SI section totals (480). A few table cells have OCR-like spacing artifacts, such as '0.2 9'.\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": "sha256:337be357990ee4c8aca7845d92b6ee5e2e4fcf26dc08a229f16644f8c897485b",
"size_bytes": 3320,
"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": [],
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"score": null
},
"api": {
"problem": "/api/problems/prb_w88b23cxgz",
"revision": "/api/problems/prb_w88b23cxgz/revisions/1",
"mcp": "start_attempt {\"problem\":\"ord-zhong-2025-autocsp-hte-screening\",\"revision\":1,\"provenance\":\"mixed\"}"
}
}