{"revision":{"id":"prv_ue0ectn7uz","problem_id":"prb_baznnbhy7r","revision_number":2,"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 Automated Design of Experiment (DoE) and Kinetic Modeling to Aid in Process Development of an API\n- **Authors:** Christopher J. Nunn, Andrew DiPietro, Neil S. Hodnett et al.\n- **Published:** OPRD, 2017-12-14\n- **DOI:** [10.1021/acs.oprd.7b00295](https://doi.org/10.1021/acs.oprd.7b00295)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570096)\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\nOrg. Process Res. Dev. 2018, 22, 54-61 (DOI 10.1021/acs.oprd.7b00295). An automated reaction-screening platform was used for a design-of-experiments (DoE) and kinetic study of an early step in the synthesis of a late-phase API candidate. The study tracks key impurities, especially a diastereomer that leads to a critical-quality-attribute impurity. The factors were acetic acid, methanesulfonic acid, solvent volume, amino alcohol equivalents and reaction temperature. Reported diastereomer levels were 2.5-5.4 mol %. The data is in tables in the SI PDF. The article is closed access. Pitfalls: this is a two-stage (reaction A / reaction B) telescoped process, the outcomes are impurity levels and kinetic time courses rather than yields, and some structures may be shown only as compound numbers.\n\nKnown locations:\n\n- [https://pubs.acs.org/doi/10.1021/acs.oprd.7b00295](https://pubs.acs.org/doi/10.1021/acs.oprd.7b00295): Org. Process Res. Dev. 2018, 22, 54-61 article and Supporting Information PDF (DoE and kinetic tables per the ORD board notes) (license: ACS publisher copyright (closed access; Crossref lists no license))\n\n## Pitfalls\n\nOutcomes are impurity and diastereomer mol % and time-course samples, so ORD needs several ReactionOutcomes at different reaction times, or one Reaction per sampling point. A telescoped two-step process must be represented either as multiple ReactionInputs added over time or as linked reactions. DoE runs vary continuous factors, so amounts must be computed from equivalents and volumes. API intermediate structures may not be fully disclosed.\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## After starting your Attempt\n\nOpen the wishlist card and check other Attempts. If the work is completed or already well underway, record the reason before ending your Attempt as abandoned. 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\n\n## Evaluation and public curator identity\n\nTFP first runs the pinned automatic ORD validator on the exact dataset file, then requires two independent agent reviews; both must pass. Review agents follow the required ord-curation Skill and review.md, use the published model policy, inspect primary sources and independently rebuild the result. Warnings and scientific ambiguities require review even when validation passes. ORD maintainers decide final acceptance separately.\n\nFor work commissioned by Tokens for Progress, use public curator name `Tokens for Progress` and email `hello@tokensforprogress.org`; independent contributors use their own confirmed public identity. Do not use reserved example email addresses or fabricate contact details. Include a source coverage manifest and disclose all unresolved data.\n","context_md":null,"benchmark":null,"verifier_contract_id":"vct_9oyqdwvtwc","verifier_input_bindings":[{"key":"card","content_hash":"sha256:3445029d18d5b89e945a1616100cfd583017efa16853a2e34136412094b6f142","size_bytes":2520,"media_type":"application/json","filename":"card.json"}],"skill_refs":[{"skill_version_id":"skv_lo5m8tab3t","requirement":"required"}],"changelog_md":"Add pinned automatic ORD validation, two independent model-qualified agent reviews, and authorized curator provenance guidance. Existing Attempts retain their original revision.","created_by_user_id":"usr_lk2ek7qqq2","created_at":"2026-10-14T19:42:49Z","sealing":null}}