CoreMeta4Cat is a shared metadata standard for catalysis research developed under NFDI4Cat. At its core, it answers questions that come up whenever catalysis datasets need to be shared, compared, or reused: what information does a dataset need to include to be understood by someone outside your group?
CoreMeta4Cat defines that minimum set of information — which fields are required, which are recommended, and which are optional — across four data classes: Synthesis, Characterization, Reaction, and Simulation. It builds on DCAT-AP+ and ChemDCAT-AP, and draws its terminology from Voc4Cat, NFDI4Cat's controlled vocabulary for catalysis.
Documentation: nfdi4cat.github.io/CoreMeta4Cat
| I am… | Start here |
|---|---|
| A researcher who wants to check or improve the metadata in my dataset | Download metadata list · Metadata Checker Tool |
| A data steward or repository manager | Getting Started on the docs site |
| A developer contributing to the schema or tooling | Schema architecture · Developer tooling |
| New to CoreMeta4Cat and just exploring | Documentation site |
The most up-to-date list of CoreMeta4Cat metadata fields for all four research domains — Synthesis, Characterization, Reaction, and Simulation — is available as a structured Excel workbook:
Each domain lists its fields grouped by priority (Mandatory, Recommended, Optional), with plain-language descriptions and links to controlled vocabulary terms where available. This is the right starting point if you want to understand what metadata your dataset should include.
We are currently developing a user-friendly Metadata Checker tool that will make this process even easier — upload your dataset, and the tool will automatically identify which required fields are present, which are missing, and give you a plain-language gap report with a downloadable template to act on. No schema knowledge required. The tool will be available here soon.
CoreMeta4Cat covers four domains of catalysis research. Each defines its own set of Mandatory, Recommended, and Optional metadata fields.
| Domain | What it covers |
|---|---|
| Synthesis | How a catalyst is prepared — precursors, preparation method, process conditions, and measured properties |
| Characterization | How a catalyst is analysed — technique, instrument, sample, and method-specific parameters |
| Reaction | How a catalytic experiment is run — reactor type, reactants, conditions, and product identification |
| Simulation | How a computational study is performed — software, method, conditions, and calculated properties |
Full field listings: Synthesis · Characterization · Reaction · Simulation
A structured Excel overview of all metadata fields — grouped by domain, colour-coded by Mandatory / Recommended / Optional — is available at docs/assets/coremeta4cat_vocabulary.xlsx.
This file is generated automatically from the schema and is intended as a reference and starting point, not a data entry form. The schema is the authoritative source; the workbook reflects it.
⬇ Download the vocabulary workbook
CoreMeta4Cat is implemented as a modular LinkML schema:
coremeta4cat.yaml ← top-level aggregator + CatalysisDataset
└── coremeta4cat_common.yaml ← shared slots and enumerations
├── coremeta4cat_synthesis_ap.yaml ← Synthesis + preparation methods
├── coremeta4cat_characterization_ap.yaml ← Characterization + techniques
├── coremeta4cat_reaction_ap.yaml ← Reaction + reactor types
└── coremeta4cat_simulation_ap.yaml ← Simulation + methods
The schema generates Python datamodels, OWL ontology, JSON-LD, and TypeScript representations automatically.
src/coremeta4cat/
schema/ ← LinkML schema modules (edit these)
datamodel/ ← generated Python datamodels (do not edit)
scripts/
generate_schema_docs.py ← builds the interactive docs pages from schema
generate_charts.py ← builds sunburst hierarchy charts from schema
schema_to_excel.py ← exports schema → vocabulary workbook
excel_to_schema.py ← compares workbook against schema
excel_to_schema_json.py ← converts vocabulary workbook → tool JSON (new)
tool/ ← Metadata Checker browser tool (new)
step1/index.html ← Step 1: Define Dataset
docs/ ← MkDocs documentation source
tests/
data/valid/ ← example YAML records used as unit tests
project/ ← generated artifacts (OWL, JSON-LD, TypeScript) — do not edit
| Tool | Purpose |
|---|---|
| uv | Dependency management and virtual environments |
| just | Command runner — run just to list all available recipes |
| LinkML | Schema language and code generation |
| pre-commit | Linting, formatting, and datamodel regeneration on commit |
| MkDocs Material | Documentation site |
Key just commands:
just install # install all dependencies
just test # run schema validation + pytest + example tests
just gen-schema-docs # regenerate interactive documentation pages
just gen-charts # regenerate sunburst hierarchy charts
just schema-to-excel # export schema to vocabulary workbook
just gen-doc # regenerate MkDocs element pages
just site # regenerate everything locallyWe welcome contributions of all kinds — from term feedback and bug reports to schema extensions and documentation improvements.
See CONTRIBUTING.md for developer guidelines, or visit the documentation for a beginner-friendly introduction.
This project uses the template linkml-project-copier published as doi:10.5281/zenodo.15163584.