# Curate this paper into an ORD dataset

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

- **Paper:** Automated high throughput workflow for rapid implementation of immobilized enzymes in chemical process development
- **Authors:** Lukas Schober, Philippe Dreier, Theo Peschke
- **Published:** Reaction Chemistry & Engineering, 2023-12-22
- **DOI:** [10.1039/D3RE00704A](https://doi.org/10.1039/D3RE00704A)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570025)

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: 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: Schober, Dreier and Peschke (Novartis), React. Chem. Eng. 2024, doi:10.1039/D3RE00704A. Topic: an automated high-throughput workflow for optimizing and developing immobilized enzymes for process chemistry. First confirm that the ESI contains per-experiment results (carrier or immobilization conditions and the resulting activity, conversion or yield of the biocatalytic reaction). Represent the enzyme and immobilization support as catalyst inputs with clear identifiers, and give substrate and product structures as SMILES. The data location and format are not yet confirmed.

Known locations:

- [https://doi.org/10.1039/D3RE00704A](https://doi.org/10.1039/D3RE00704A): Reaction Chemistry & Engineering article and ESI (automated HTE workflow for enzyme immobilization, Novartis) (license: RSC standard terms (closed; Crossref lists only RSC terms of use))

## Pitfalls

Heterogeneous biocatalysts (enzyme on carrier) are poorly captured by SMILES. Outcomes may be enzyme activity or loading, not reaction yields. Some experiments may be immobilization procedures rather than reactions, which ORD represents poorly.

## 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.