{
  "problem": {
    "id": "prb_x6v2p8f83i",
    "slug": "ord-patil-2025-acrylamide-library",
    "title": "Precipitation-first Synthesis and Deep Profiling of a 1,200-Member Acrylamide Library for Covalent Drug Discovery",
    "summary": "Curate this paper's reaction data into a validated Open Reaction Database dataset. Green Chemistry 2025, DOI 10.1039/D5GC04440E. About 1,235 reactions · HTE. ORD wishlist priority High, difficulty Normal. Source data: machine-readable files in an open repository.",
    "structure": "SOLVE"
  },
  "revision": {
    "sealing": null,
    "id": "prv_ne4rcpqn7r",
    "problem_id": "prb_x6v2p8f83i",
    "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:** Precipitation-first Synthesis and Deep Profiling of a 1,200-Member Acrylamide Library for Covalent Drug Discovery\n- **Authors:** Pravin Sahebrao Patil, Emis Ingenito, Riccardo Fusco et al.\n- **Published:** Green Chemistry, 2025-10-23\n- **DOI:** [10.1039/D5GC04440E](https://doi.org/10.1039/D5GC04440E)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=135529718)\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 1,235 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: Green Chem. 2025, DOI 10.1039/D5GC04440E (precipitation-first synthesis of an approximately 1,200-member acrylamide library). The data is on Zenodo (https://zenodo.org/records/15496516, CC-BY-4.0). Use Supporting_Scripts.zip (about 20 MB). Its README describes the input files: Patil_Plates.csv and Black_Red.csv (compounds with category labels), EchoMS_Plate*.csv (acoustic-ejection MS, positive and negative mode) and UPLC_Plate1.csv, plus derived tables such as FULL_DF_RGD.csv and EXP_DF.csv. The files include SMILES. The raw AEMS, UPLC and NMR archives are multi-GB; reference them by DOI rather than embedding them. ORD curators note it is not obvious which files hold the final per-reaction outcomes. Document the choice in the dataset description and have the reviewer confirm it. Take reaction conditions from the article's general procedure and cite the paper DOI.\n\nKnown locations:\n\n- [https://zenodo.org/records/15496516](https://zenodo.org/records/15496516): Zenodo v1.0 'Supporting Information and Raw File' record. Supporting_Scripts.zip (19.9 MB) holds Data_Analysis/Sources/*.csv (Patil_Plates.csv, Black_Red.csv, EchoMS_Plate1-4 pos/neg, UPLC_Plate1.csv), derived CSVs (FULL_DF_RGD.csv, EXP_DF.csv) and a README. Raw_AEMS.zip is 8.5 GB, Raw_UPLC.zip… (license: CC-BY-4.0)\n- [https://doi.org/10.1039/D5GC04440E](https://doi.org/10.1039/D5GC04440E): Green Chemistry article and ESI (general procedure, characterisation) (license: CC BY 3.0 (Crossref, version of record))\n\n## Pitfalls\n\nThe outcomes are qualitative: category labels (Black, Red or Green) and MS or UV presence-or-absence detection, not isolated yields. Several overlapping CSVs exist (source vs derived), so the reviewer must check that each reaction maps to one well and one set of outcomes. Conditions come from a general procedure in the paper, not per-row data. Raw analytical files are too large to attach.\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": "sha256:663b513eaf34ee8999ca9ff43d87c55ee64abe7b872829c72c7b6fe3f0d3facc",
        "size_bytes": 3145,
        "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"
  }
}