Curate this paper into an ORD dataset

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

• Paper: Unlocking the Potential of High-Throughput Experimentation for Electrochemistry with a Standardized Microscale Reactor
• Authors: Jonas Rein, James R. Annand, Michael K. Wismer et al.
• Published: ACS Central Sci, 2021-08-05
• DOI: 10.1021/acscentsci.1c00328
• 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 240 reactions; HTE electrochemistry): 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: ACS Cent. Sci. 2021, 10.1021/acscentsci.1c00328 (open access, CC BY-NC-ND 4.0; also PMC8393209). The HTE electrochemistry data (about 240 reactions over 10 plates) is only shown as plate images in the SI PDF. The images must be transcribed into a table and linked to the reaction conditions. The SI XLS file is a bill of materials for the reactor, not reaction data. The ZIP holds CAD files. Record electrochemistry details (constant current or constant voltage mode, current or voltage, electrode materials, cell setup) in ORD electrochemistry conditions. Source files carry a no-derivatives, non-commercial license, so treat them as reference only.

Known locations:

• https://pmc.ncbi.nlm.nih.gov/articles/PMC8393209/: PMC full text (Europe PMC XML fetched). SI files: oc1c00328_si_001.pdf (procedures, analysis, characterization; holds the plate images), si_002.zip (technical drawings and CAD files for the reactor), si_003.xls (bill of materials, not reaction data), si_004.mp4 (setup video). (license: CC-BY-NC-ND-4.0)
• https://doi.org/10.1021/acscentsci.1c00328: ACS Central Science 2021 article landing page. Not fetched because ACS blocks bots. ChemRxiv preprints exist (10.26434/chemrxiv.14173538 v1 and v2). (license: CC-BY-NC-ND-4.0)

Pitfalls

Values are read from images, so transcription errors are likely. Readable per-well numbers could not be confirmed without opening the SI PDF. Outcomes are probably assay yields or LCAP, not isolated yields. Electrochemical parameters must be encoded properly. The 10 plates may span several reaction classes and need consistent reactant/product SMILES per plate.

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.