{"revision":{"id":"prv_zebi1chocq","problem_id":"prb_3hw87lrhko","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 Microdroplet-Based Synthesis using Automated Array-to-Array Transfer\n- **Authors:** Kai‐Hung Huang, Ke Chen, Nicolás M. Morato et al.\n- **Published:** Chemical Science, 2025-03-21\n- **DOI:** [10.26434/chemrxiv-2025-19k8q](https://doi.org/10.26434/chemrxiv-2025-19k8q)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126882872)\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 172 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\nThis covers automated array-to-array microdroplet synthesis by desorption electrospray ionization (DESI): reactions happen in millisecond droplet flight between a precursor array and a product array, at picomole scale. The ESI (open via PMC11955803 / Europe PMC) reports 270 transformations over 9 reaction types: O/N-sulfonation (C1-C10), ene-type click (E1-E10), N-alkylation (R1-R10), fluorosulfurylation (FDIT), thioester formation (TCDI), SNAr (FluMP/ClMP), imine formation, reductive amination (A1-A10, NH3-BH3) and Katritzky transamination (TPP). 172 products were detected. Outcomes are binary YES/NO hit calls from DESI-MS imaging, shown as heatmap images (Figs S18, S20-S24). Solvents, concentrations and mixing ratios are given in the ESI text. Many substrates are named drugs or natural products (e.g. naloxone, naltrexone, desipramine, amitriptyline, steroids), listed in Fig S17. Reagents are drawn structures. Only two products were isolated and characterized (Table S2 LC-MS/MS quantitation). The article is CC BY-NC 3.0. Cite DOI 10.1039/D5SC00638D (a ChemRxiv preprint also exists).\n\nKnown locations:\n\n- [https://www.ebi.ac.uk/europepmc/webservices/rest/PMC11955803/supplementaryFiles](https://www.ebi.ac.uk/europepmc/webservices/rest/PMC11955803/supplementaryFiles): ESI bundle containing SC-016-D5SC00638D-s001.pdf (31 pages): YES/NO heatmaps Fig S18 (all 270), S20-S24 per reaction type; Table S2 LC-MS/MS quantitation for 2 reactions; substrate list Fig S17 (license: CC BY-NC 3.0 (article license per Crossref; ESI license not separately stated))\n- [https://pmc.ncbi.nlm.nih.gov/articles/PMC11955803/](https://pmc.ncbi.nlm.nih.gov/articles/PMC11955803/): Full text; data availability statement: all data in main text or ESI (license: CC BY-NC)\n- [https://doi.org/10.1039/D5SC00638D](https://doi.org/10.1039/D5SC00638D): RSC version of record (Chemical Science); the landing page returned a Cloudflare challenge (license: CC BY-NC 3.0 (Crossref))\n- [https://chemrxiv.org/engage/chemrxiv/article-details/6792a79b6dde43c9081a13df](https://chemrxiv.org/engage/chemrxiv/article-details/6792a79b6dde43c9081a13df): ChemRxiv preprint (10.26434/chemrxiv-2025-19k8q) (license: CC BY-NC-ND (per OpenAlex; preprint))\n\n## Pitfalls\n\nOutcomes are qualitative only (MS hit YES/NO, no yields). Products were not characterized apart from 2 examples, so product SMILES must be enumerated from the reaction templates. Isomeric products and identical products from different reagents are noted. There are 9 reaction templates with few reactions each. The setup is non-standard (transient microdroplet reaction during DESI transfer, dried spots, picomole scale) and needs careful ORD encoding of conditions and timing. Negative results matter and must be kept.\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:b236760e41325812e4df21cc83e1b38239821d0c676ce4b478019fe85d0fc438","size_bytes":3678,"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}}