Curate this paper into an ORD dataset

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

• Paper: On the Use of Multicomponent Reactions in High-throughput Synthesis, And, the Synthesis of Some Selectively Modified Carbohydrates
• Published: PhD Thesis, 2024-01-15
• 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 (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

Automated high-throughput synthesis using multicomponent reactions (MCRs), from Part I of the PhD thesis by M. Ahmadianmoghaddam, University of Groningen, 2024 (doi:10.33612/diss.849176860). Part II, on carbohydrate modification, is out of scope. The thesis PDF (16 MB) is openly downloadable from the Groningen research portal; no separate data deposit was found. The format of the HTE data (numeric tables vs product-detection heat maps) and the number of reactions are not yet established. If the thesis chapters were published as journal articles, their SI may be the better source. Cite the thesis DOI and any chapter article DOIs.

Known locations:

• https://research.rug.nl/en/publications/on-the-use-of-multicomponent-reactions-in-high-throughput-synthes/: University of Groningen research portal record (doi:10.33612/diss.849176860); complete thesis PDF (16 MB, not downloaded) and propositions PDF (license: unknown (thesis 'Final publisher's version', no licence shown on the landing page))
• https://research.rug.nl/files/849176862/Complete_thesis.pdf: Complete thesis PDF, 16 MB (Part I: automated high-throughput synthesis with multicomponent reactions) (license: unknown)

Pitfalls

Nanoscale MCR screens are often reported qualitatively (product detected or not detected by MS), which gives weak ORD outcomes. The thesis may duplicate data from published chapter papers, so dataset boundaries must be decided. Thesis citation rather than a journal DOI.

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.