# Curate this paper into an ORD dataset

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

- **Paper:** Integrating Catalysis and Analysis: Accelerated Asymmetric Reaction Development with a Multitasking Reactivity Umpolung/Chiroptical Reporter Auxiliary
- **Authors:** F. Safia Kariapper, Maria Bouda, Christian Wolf
- **Published:** Chem Eur J, 2025-05-08
- **DOI:** [10.1002/chem.202500881](https://doi.org/10.1002/chem.202500881)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126981839)

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 100 reactions; parallel): 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

This is a parallel screen of an organocatalytic asymmetric Michael addition of an isatin-derived Schiff base, where isatin acts as amine protecting group, umpolung reagent and chiroptical reporter. It covers 10 chiral organocatalysts (Cat 1-10, including cinchona alkaloid-derived squaramides) x 5 solvents (e.g. toluene, 1,2-difluorobenzene, 1,2-dichloroethane, THF, acetonitrile) x 2 temperatures (10 and 25 C), 100 reactions in total. Outcomes are UV absorbance increase and CD/UV induction ratios measured directly on the crude mixtures. These serve as proxies for yield and ee. Confirmatory scale-up runs with Cat 4 and Cat 9 give isolated yield and chiral-HPLC ee. The data are in the SI PDF as about 10 small tables. The article is open access (CC BY-NC 4.0) and on PMC (PMC12188155). Catalyst structures are drawn, not named with identifiers. Cite DOI 10.1002/chem.202500881.

Known locations:

- [https://pmc.ncbi.nlm.nih.gov/articles/PMC12188155/](https://pmc.ncbi.nlm.nih.gov/articles/PMC12188155/): Full text; 100-condition screen design (Figure 1), 3D plots of UV/CD inductions; data availability: in supplementary material (license: CC BY-NC 4.0)
- [https://pmc.ncbi.nlm.nih.gov/articles/instance/12188155/bin/CHEM-31-e202500881-s001.pdf](https://pmc.ncbi.nlm.nih.gov/articles/instance/12188155/bin/CHEM-31-e202500881-s001.pdf): Supporting Information PDF (4.1 MB). Listed on the PMC page; contents not inspected (the Europe PMC bundle fetch failed). The ORD note says it has ~10 small data tables (license: CC BY-NC 4.0 (article license; SI not separately stated))
- [https://doi.org/10.1002/chem.202500881](https://doi.org/10.1002/chem.202500881): Wiley version of record plus SI (license: CC BY-NC 4.0 (Crossref))

## Pitfalls

The primary outcomes are spectroscopic proxies (UV at ~423 nm, CD 425 nm/UV 423 nm ratio), not yields or ee. They should be recorded as custom analyses or measurements, with the calibration/correlation noted. Only the scale-up runs have isolated yield and HPLC ee. Catalyst SMILES must be built from drawings, including stereochemistry.

## 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.

## Before you start

Open 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.