Curate this paper into an ORD dataset

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

• Paper: Selected Ion Monitoring Using Low-Cost Mass Spectrum Detectors Provides a Rapid, General, and Accurate Method for Enantiomeric Excess Determination in High-Throughput Experimentation
• Authors: Katerina M. Korch, Jacob C. Hayes, Raphael S. Kim et al.
• Published: ACS Catalysis, 2022-05-23
• DOI: 10.1021/acscatal.2c01628
• 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 96 reactions; HTE): 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: Korch et al., ACS Catal. 2022, doi:10.1021/acscatal.2c01628; NIH author manuscript and SI on PMC (PMC9894240). The paper uses selected ion monitoring with a low-cost MS detector to determine enantiomeric excess in HTE. About 96 reactions are tabulated across four tables in the Supporting Information PDF. Transcribe the reaction conditions and ee (and yield where given) per well. Assign stereo-defined SMILES for the chiral catalysts/ligands and products. Record the analytical method (SIM-MS, and UV/vis where given for comparison). The authors may hold a machine-readable CSV of these tables, but the public SI is enough. The SI is not openly licensed. Cite it, but do not redistribute it.

Known locations:

• https://doi.org/10.1021/acscatal.2c01628: ACS Catalysis article landing page and ACS-hosted SI (experimental details, tabulated data, LC traces) (license: ACS publisher terms)
• https://pmc.ncbi.nlm.nih.gov/articles/PMC9894240/: PMC NIH author manuscript (NIHMS1865591) (license: NIH public access author manuscript (not an open license))
• https://pmc.ncbi.nlm.nih.gov/articles/instance/9894240/bin/NIHMS1865591-supplement-supporting_information.pdf: Supporting Information PDF (13.3 MB; listed on PMC, not downloaded) with the four data tables (license: not openly licensed (ACS SI via NIH public access))

Pitfalls

The primary outcome is ee, possibly reported by both SIM-MS and UV for the same wells, so the ORD record should keep the two analyses distinct. The four tables may cover different reactions or conditions, which could mean multiple templates. Chiral catalysts need correct stereochemistry. The paper is methods-focused, so some rows may be calibration or validation samples rather than 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.