Curate this paper into an ORD dataset

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

• Paper: Accelerated exploration of heterogeneous CO2 hydrogenation catalysts by Bayesian-optimized high-throughput and automated experimentation
• Authors: Adrián Ramírez, Erwin Lam, Daniel Pacheco Gutiérrez et al.
• Published: Chem Catalysis, 2024-01-18
• DOI: 10.1016/j.checat.2023.100888
• 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 144 reactions; HTE, heterogeneous catalysis): 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

This is an automated, Bayesian-optimised high-throughput study of 143-144 supported heterogeneous catalysts (Fe/In/Ce/Co/Cu/Zn/K on Al2O3, SiO2, TiO2 or ZrO2) for CO2 hydrogenation in fixed-bed flow reactors. All raw, processed and merged data are on Zenodo (10.5281/zenodo.8314734) under CC-BY-4.0, and the processing notebooks are at 10.5281/zenodo.8321846, also CC-BY-4.0. The merged CSV has one row per catalyst and set temperature (225, 250, 275 and 300 C at 50 barg). Each row gives support, metal loadings, feed flows (CO2, H2, N2, He), time on stream, outlet flows, CO2 conversion, selectivities (MeOH, CH4, CO, C2-C4) and formation rates. ORD's note: these reactions are more bulk-chemical than ORD usually targets, and the dataset will test how ORD records heterogeneous catalysts. Pitfalls: catalysts have no SMILES and must be described by name/composition with preparation details; conditions are continuous flow, not batch; outcomes are conversion and selectivity rather than isolated yields; generation G2_NoCost is an alternative branch of the optimisation; several reactor units and blocks were used.

Known locations:

• https://zenodo.org/records/8314734: Raw, processed and merged data (CSV/XLSX): catalyst synthesis (impregnation, solid dispense, vial prep, cost) and fixed-bed testing for 6 generations (G1-G5 plus G2NC); merged file A1_AllGen_AllDataProcessed_Merged.csv (545 catalyst x temperature rows); per-generation AllDataProcessed files about… (license: CC-BY-4.0)
• https://zenodo.org/records/8321846: Jupyter notebooks (A1_DataProcess.ipynb, A1_MergeAllGeneration.ipynb) that process the raw data into the merged tables (license: CC-BY-4.0)
• https://doi.org/10.1016/j.checat.2023.100888: Article (Chem Catalysis 2024) with experimental methods for catalyst preparation and testing (license: CC-BY per OpenAlex (hybrid OA); Crossref lists Elsevier OA user-license URLs; not verified on the publisher page)
• https://doi.org/10.26434/chemrxiv-2023-kmd91: ChemRxiv preprint linked from Crossref as has-preprint (license: unknown)

Pitfalls

Heterogeneous supported-metal catalysts cannot be given SMILES. They need NAME/CUSTOM identifiers plus preparation and loading details, and a validator may flag this. The reaction is continuous flow in a fixed bed, so ReactionConditions.flow is needed and time-on-stream should be recorded. Outcomes are CO2 conversion plus product selectivities and formation rates (mol/h/gMetal), not yields. Gas-phase reactants and products (CO2, H2, CO, CH4, methanol, C2-C4 hydrocarbons) map unambiguously to SMILES but appear in the source as formulas or names only. There are about 545 reaction records (catalyst x temperature). Averaged (mean/std) and raw files exist, so the dataset must say which values were used.

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.