Curate this paper into an ORD dataset

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

• Paper: Exploring New Reactions with an Accessible High-throughput Screening (Open-HTS) Chemical Robotic System
• Authors: Heming Jiang, Ying Chen, Meirong Huang et al.
• Published: OPRD, 2025-05-28
• DOI: 10.1021/acs.oprd.5c00027
• 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 3,920 reactions; HTE photo flow): 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

Open-HTS accessible robotic high-throughput screening, including photo/flow reactions (Peking University / Shenzhen Bay Laboratory), OPRD 2025, DOI 10.1021/acs.oprd.5c00027 (closed article). Results for about 3920 reactions appear in the paper as an image grid, with 83 hits, and the primary readout is qualitative (whether the product ion was detected by MS). The SI on ACS figshare is a 17 MB PDF plus two videos. No machine-readable data file or public code repository was found. A spreadsheet of the screen (components per well and detection result) is needed before curation.

Known locations:

• https://doi.org/10.1021/acs.oprd.5c00027: Article landing page (OPRD) with the result image grid (license: closed (OpenAlex); ACS TDM policy per Crossref)
• https://acs.figshare.com/articles/journal_contribution/29175858: SI PDF op5c00027_si_001.pdf (17.4 MB). Listing only, not downloaded. (license: CC BY-NC 4.0 (figshare label))
• https://acs.figshare.com/articles/media/29175861: SI videos op5c00027_si_002.mp4 and si_003.mp4 (record 29175864) of the robotic system. Not reaction data. (license: CC BY-NC 4.0 (figshare label))

Pitfalls

Outcomes are qualitative (product ion detected yes or no), with no yields. Products are mostly not isolated or characterized. Reading about 3920 wells from an image is error-prone, and component SMILES must be generated.

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.