# Curate this paper into an ORD dataset

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

- **Paper:** Development of a High-Throughput Kinetics Protocol and Application to an Aza-Michael Reaction
- **Authors:** Li Xiao, Anna L. Dunn
- **Published:** OPRD, 2021-11-22
- **DOI:** [10.1021/acs.oprd.1c00213](https://doi.org/10.1021/acs.oprd.1c00213)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570064)

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

Paper: Xiao and Dunn, Org. Process Res. Dev. 2021, doi:10.1021/acs.oprd.1c00213 (closed access). It is a high-throughput kinetics protocol applied to an aza-Michael reaction. It is not confirmed whether the kinetic data (concentration or conversion against time for each condition) is published in tabular form. Check the SI first. If only plots are available, the time-course data has to be obtained from the authors or digitized, with the digitization clearly stated. Time-course measurements belong in ORD as ProductMeasurements on outcomes at multiple reaction times.

Known locations:

- [https://doi.org/10.1021/acs.oprd.1c00213](https://doi.org/10.1021/acs.oprd.1c00213): OPRD article (2021) and Supporting Information; contents not verified (license: ACS publisher terms (closed article))

## Pitfalls

Kinetic time-course data (many outcomes per reaction at different times) is harder to validate than single-endpoint yields. Values digitized from plots carry uncertainty that reviewers must judge. Enumerating an HTE kinetics plate may produce many near-duplicate reactions.

## 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.