Build an Open Reaction Database (ORD) dataset of the reactions reported in:
The reference input card holds these facts, the source-data locations and the notes below in machine-readable form.
Every reaction the paper reports with its data (the wishlist estimates about 600 reactions; HTE, biomass): 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.
The source is a 2023 PhD thesis on reductive catalytic fractionation (RCF) of lignocellulosic biomass that includes roughly 600 high-throughput RCF runs; it has no DOI, and only the ProQuest abstract is public. An ORD dataset must cite a DOI, so the likely citable source is the related open-access paper 'Design and Validation of a High-Throughput Reductive Catalytic Fractionation Method', JACS Au 2024, doi 10.1021/jacsau.4c00126 (CC-BY 4.0; also PMC11200236). Its SI consists of a PDF (methods, GC-FID and 1H NMR analysis, supplementary figures and tables) and a ZIP of plate reactor design drawings. No machine-readable per-run data file was found. Whether the paper or thesis contains all ~600 runs is unverified; the full run table likely needs the authors. Inputs are biomass feedstocks (e.g., poplar, switchgrass) and heterogeneous metal catalysts. Outputs are aromatic lignin monomers (e.g., 4-propylguaiacol, 4-propylsyringol), yields as wt% of lignin.
Known locations:
Biomass substrates have no SMILES and must be encoded as named/characterised materials (composition, lignin content). Catalysts are heterogeneous supported metals. Products are a monomer distribution reported as wt% yields relative to lignin, not molar yields of a single product. Source-document ambiguity: the thesis and the paper may cover different or overlapping run sets.
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.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.