# Curate this paper into an ORD dataset

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

- **Paper:** Exploring Homogeneous Conditions for Mild Buchwald–Hartwig Amination in Batch and Flow
- **Authors:** Saeed K. Kashani, Jacob E. Jessiman, Stephen G. Newman
- **Published:** OPRD, 2020-02-11
- **DOI:** [10.1021/acs.oprd.0c00018](https://doi.org/10.1021/acs.oprd.0c00018)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570090)

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 480 reactions): 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: Kashani, Jessiman and Newman, Org. Process Res. Dev. 2020, doi:10.1021/acs.oprd.0c00018 (closed access; ChemRxiv preprint doi:10.26434/chemrxiv.10094048). About 480 Buchwald-Hartwig amination experiments exploring homogeneous (soluble-base) conditions in batch and flow. The SI shows the screening results only as charts. Tabulated values would need to be requested from the authors; reading values off plots is not recommended. Pitfalls: batch and flow runs need different setups (flow residence time and temperature). The chemistry spans many ligand, base and solvent combinations, so reagent identities must be mapped carefully.

Known locations:

- [https://doi.org/10.1021/acs.oprd.0c00018](https://doi.org/10.1021/acs.oprd.0c00018): OPRD article and ACS-hosted SI (screening results as charts) (license: Closed access (publisher TDM/STM policies only))
- [https://doi.org/10.26434/chemrxiv.10094048.v2](https://doi.org/10.26434/chemrxiv.10094048.v2): ChemRxiv preprint (v1/v2) and its SI; may carry the same charts (license: unknown (ChemRxiv page blocked automated fetch))

## Pitfalls

Data currently only in charts (low extractability, digitization error). Mixed batch and continuous-flow experiments. Screening-level yields; analysis method per experiment to be confirmed.

## 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.