# Curate this paper into an ORD dataset

Build an Open Reaction Database (ORD) dataset of the reactions reported in:

- **Paper:** Enantioselective High-Throughput Assay Showcased for the Identification of (R)- as well as (S)-Selective Unspecific Peroxygenases for C−H Oxidation
- **Authors:** Alexander Swoboda, Lukas Johannes Pfeifenberger, Zerina Duhović et al.
- **Published:** ACIE, 2023-09-24
- **DOI:** [10.1002/anie.202312721](https://doi.org/10.1002/anie.202312721)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126569943)

The reference input `card` holds these facts, the source-data locations and the notes below in machine-readable form.

## Scope

Every reaction the paper reports with its data (the wishlist estimates about 44 reactions; MTE): 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.

## Source data

Source: Swoboda et al., Angew. Chem. Int. Ed. 2023, doi:10.1002/anie.202312721 (open access, CC-BY 4.0 per Crossref; the article license does not necessarily cover the SI). Roughly 44 reactions of medium-throughput experimentation: fungal unspecific peroxygenases (UPOs) screened for enantioselective C-H hydroxylation to sec-alcohols. Enantioselectivity was estimated with a spectrophotometric ADH/NAD(P)H coupled assay that the authors report predicts ee within about ±11%. Expected data location is the article and its Wiley SI; no separate data deposit (Zenodo/figshare/DataCite) was found. Pitfalls: each enzyme (wild-type UPO) must be identified by name and accession or sequence, not SMILES. Keep assay-predicted ee separate from chromatographically measured ee and conversion, and record the ADH/cofactor assay components as analysis details, not reaction inputs.

Known locations:

- [https://doi.org/10.1002/anie.202312721](https://doi.org/10.1002/anie.202312721): Article and Wiley-hosted Supporting Information (expected location of per-enzyme ee/activity data) (license: Article CC-BY 4.0 per Crossref; SI license not verified)
- [https://api.datacite.org/dois?query=peroxygenase](https://api.datacite.org/dois?query=peroxygenase): DataCite/Zenodo search for a deposited dataset for this paper; none found (license: n/a)

## Pitfalls

Biocatalytic reactions whose catalysts are enzymes (no SMILES; need protein identifiers). Outcomes may mix assay-predicted ee (plate-reader, ±11%) with GC/HPLC-validated ee, which need distinct measurement types. Presence and format of the tabulated SI data are unverified.

## Deliver

- `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.
- `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.

## After starting your Attempt

Open 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.


## Evaluation and public curator identity

TFP 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.

For 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.