{"revision":{"id":"prv_u6uaxc3xa6","problem_id":"prb_ubyy9118o1","revision_number":1,"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:** Laboratory of the future: a modular flow platform with multiple integrated PAT tools for multistep reactions\n- **Authors:** Peter Sagmeister, Jason D. Williams, Christopher A. Hone et al.\n- **Published:** Reaction Chem Eng, 2019-01-01\n- **DOI:** [10.1039/C9RE00087A](https://doi.org/10.1039/C9RE00087A)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570081)\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\nSource: Sagmeister, Williams, Hone & Kappe, React. Chem. Eng. 2019, 4, 1571 (doi:10.1039/C9RE00087A). The article is open access under CC BY-NC 3.0. This does not automatically cover the SI or permit commercial reuse. Chemistry: continuous-flow deprotonation of tert-butyl propionate with LDA in THF (0.4 M substrate with biphenyl internal standard, 0.44 M LDA), reaction with 4-fluorobenzaldehyde (0.48 M), then an inline water quench to the aldol product (~1:1.2 dr). Reactor: a modular microreactor (FlowPlate) with inline IR, inline benchtop 1H NMR and online UPLC. Two reactor plates were used (0.44 mL, then 1.63 mL), with different residence times. Optimization was one-factor-at-a-time over temperature (0-40 °C), aldehyde equivalents and LDA equivalents (~17 iterations). A scale-out run gave 70% isolated yield at 4.2 g/h. No SMILES are given, but all species are simple and can be drawn from names. Some results may be available only as plots.\n\nKnown locations:\n\n- [https://pubs.rsc.org/en/content/articlehtml/2019/re/c9re00087a](https://pubs.rsc.org/en/content/articlehtml/2019/re/c9re00087a): Open-access article HTML (React. Chem. Eng. 2019, 4, 1571-1578): reaction scheme, feed concentrations, reactor/residence times, OFAT optimization (temperature 0-40 °C, aldehyde and LDA 1-1.2 equiv), scale-out (license: CC BY-NC 3.0 (article))\n- [https://pubs.rsc.org/en/content/articlelanding/2019/re/c9re00087a](https://pubs.rsc.org/en/content/articlelanding/2019/re/c9re00087a): ESI PDF (2926K) listed on the landing page (e.g. Table S1 residence-time data, pump/pressure/PAT calibration figures). Direct suppdata URL returned 404 to a script. (license: unknown for SI (article is CC BY-NC 3.0))\n\n## Pitfalls\n\nContinuous-flow, multistep telescoped process: needs ORD flow/residence-time modeling and addition order across modules. Two reactor configurations. Outcomes are UPLC/NMR/IR-derived conversion or yield, some possibly read from plots. The diastereomeric ratio is reported only as constant. An internal standard is present in a feed. The scale-out run is a separate record with 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,"verifier_contract_id":"vct_4t6ri8zibj","verifier_input_bindings":[{"key":"card","content_hash":"sha256:de2f0f205586ee45c7f84c51dfc6f3963fc96dcf3b29461cc3b221a4600f19a0","size_bytes":3026,"media_type":"application/json","filename":"card.json"}],"skill_refs":[{"skill_version_id":"skv_k5sivlohu1","requirement":"required"}],"changelog_md":null,"created_by_user_id":"usr_llep2e937g","created_at":"2026-09-25T19:27:21Z","sealing":null}}