Curate this paper into an ORD dataset

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

• Paper: Enabling High Throughput Kinetic Experimentation by Using Flow as a Differential Kinetic Technique
• Authors: Gavin Lennon, Paul Dingwall
• Published: ACIE, 2023-12-11
• DOI: 10.1002/anie.202318146
• ORD wishlist card: open on GitHub

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 216 reactions; flow kinetics): 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

High-throughput kinetics using flow as a differential kinetic technique (Queen's University Belfast), Angew. Chem. Int. Ed. 2023, DOI 10.1002/anie.202318146 (CC BY article). Raw in-line IR data, per-experiment Conditions.xlsx and Stocks.xlsx files, and the Python processing package (htke) are public at github.com/pdingwall/htke. The repo declares no license, and its last commit predates publication, so experiment IDs (GL-xx-yy folders) must be mapped to the experiments reported in the paper and SI. Some folders are processing variants of the same run (baseline, 2nd derivative, normalized), so use one canonical processed result per experiment. A key modeling decision: whether each time point or flow-rate step is a separate Reaction or a time-resolved outcome of one Reaction. The card lists about 216 data points.

Known locations:

• https://github.com/pdingwall/htke: Repo with htke/ Python package (load_conditions.py, process_ir_data.py, rpka.py, spka.py), two example notebooks, and ir_data/ with about 25 experiment folders (GL-05-36 … GL-06-53-4, some processing variants). Each holds Conditions.xlsx, Stocks.xlsx, processed RPKA xlsx workbooks and text… (license: none declared (no LICENSE file; GitHub license null))
• https://doi.org/10.1002/anie.202318146: Article (Angew. Chem. Int. Ed.) and Wiley SI (license: CC BY per OpenAlex (article; the SI license was not verified))

Pitfalls

Transient flow and time-resolved outcomes do not fit the ORD Reaction model cleanly. Outcomes are IR-derived concentrations or conversions rather than yields. Processed results depend on the chosen processing pipeline (several variants exist). The repo may not contain every experiment in the paper.

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.