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## Changes made ### 1. New opening paragraph added **Original:** Page opened directly with the four-pillar technical summary table (twelve preparation methods, twenty-eight techniques, etc.) **Revised:** A short plain-language opening paragraph added before everything else: > "CoreMeta4Cat defines the minimum information that should be reported alongside catalysis research data, across four domains: Synthesis, Characterization, Reaction, and Simulation. This page gives you a structured overview of what the standard covers, how it is organized, and how the different parts connect." **Reason:** A researcher clicking "Overview" expects to understand what the standard is before seeing how many preparation methods it covers. The original page led with counts and schema terms, which is the right content for developers but the wrong opening for a general audience. ### 2. Technical summary table moved **Original:** The four-bullet technical summary (twelve preparation methods, twenty-eight techniques, eight reactor design types, four computational methods) appeared at the very top of the page. **Revised:** This content is now absorbed into the four data class descriptions lower on the page, where each section naturally introduces its own counts and scope. The standalone table at the top is removed. **Reason:** Leading with counts before context reads as inside knowledge. The same information is more useful and more readable when it appears inside the section it describes. ### 3. One sentence added to "What is CoreMeta4Cat?" **Original:** The section described the technical implementation (LinkML, DCAT-AP-PLUS, generated artefacts) without saying what this means practically for a researcher. **Revised:** One sentence added at the end of the section: > "In practical terms: a dataset described with CoreMeta4Cat is not just a well-labelled spreadsheet. It is a structured, machine-readable record that can be validated, searched, and connected to other datasets across repositories — because every field links back to a shared scientific vocabulary." **Reason:** Consistent with the sentence added to the Home page intro — surfaces the semantic/knowledge graph benefit in plain language before the reader encounters the technical explanation. ### 4. "Pillars" → "data classes" throughout **Original:** The four domains were consistently called "pillars" on this page. **Revised:** Changed to "data classes" throughout — section heading changed from "The four CoreMeta4Cat pillars" to "The four data classes." **Reason:** "Data class" is the term used in the schema, the Excel workbook, the README, and the Home page. "Pillar" is an informal internal term that doesn't appear elsewhere in the documentation. Using consistent terminology reduces confusion for anyone reading across multiple pages. ### 5. Source code link corrected **Original:** `[HendrikBorgelt/CoreMeta4Cat](https://github.com/nfdi4cat/CoreMeta4Cat)` — the link text named a personal fork while the URL correctly pointed to the official repo. **Revised:** `[nfdi4cat/CoreMeta4Cat](https://github.com/nfdi4cat/CoreMeta4Cat)` — link text corrected to match the URL. **Reason:** A visitor reading "HendrikBorgelt/CoreMeta4Cat" would reasonably assume the project is maintained by an individual rather than the NFDI4Cat organization — which is both factually incorrect and potentially off-putting for institutions evaluating adoption. ### 6. "Source code" section renamed to "Further reading" **Original:** Final section was titled "Source code" and mixed the GitHub link with the documentation table. **Revised:** Renamed to "Further reading" — table retained, GitHub link moved to a separate line below the table. **Reason:** "Source code" as a section heading implies the page is for developers. "Further reading" is more neutral and welcoming to all audiences.
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docs/overview.md

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---
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title: CoreMeta4Cat
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description: Comprehensive Metadata Guidelines for Catalysis Research Data
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---
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# CoreMeta4Cat — Comprehensive Metadata Guidelines for Catalysis Research Data
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<div class="grid cards" markdown>
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- :material-flask-outline: **Synthesis**
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Twelve preparation methods with method-specific parameter sets, shared mixin classes for drying and calcination steps.
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- :material-microscope: **Characterization**
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# CoreMeta4Cat — Overview
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Twenty-eight analytical techniques, from Powder XRD to Cyclic Voltammetry, each with dedicated measurement slots.
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- :material-thermometer: **Reaction**
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Eight reactor design types, flattened operation parameter slots, and product identification links.
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- :octicons-cpu-16: **Simulation**
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Four computational methods (DFT, MD, Microkinetics, Monte Carlo) with 12 calculated property classes.
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</div>
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CoreMeta4Cat defines the minimum information that should be reported alongside catalysis research data, across four domains: Synthesis, Characterization, Reaction, and Simulation. This page gives you a structured overview of what the standard covers, how it is organized, and how the different parts connect.
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---
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## What is CoreMeta4Cat?
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CoreMeta4Cat is a [LinkML](https://linkml.io/)-based metadata reference model for catalysis research data, developed within the [NFDI4Cat](https://nfdi4cat.org) initiative. It defines the **minimum information** that should be reported alongside research data in the field of catalysis, following the FAIR principles (Findable, Accessible, Interoperable, Reusable).
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CoreMeta4Cat is built as a domain-specific application profile on top of [DCAT-AP-PLUS](https://nfdi-de.github.io/dcat-ap-plus/dev/), a provenance-aware extension of the DCAT Application Profile 3.0. This means every CoreMeta4Cat dataset is a valid `dcat:Dataset`, every activity is a valid `prov:Activity`, and all schema artefacts — SHACL shapes, JSON Schema, Python/Pydantic classes, HTML reference documentation — are generated automatically from the single LinkML source.
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---
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## Quick Start: What does CoreMeta4Cat add?
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In plain DCAT-AP, a `Dataset` can describe what data exists but says little about *how* it was produced or *what material* it concerns. DCAT-AP-PLUS adds a structured provenance graph via `prov:wasGeneratedBy`. CoreMeta4Cat specialises that graph for catalysis:
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```yaml
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# A dataset about the CO oxidation performance of a supported Pt catalyst
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id: ex:dataset-001
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title: "CO oxidation activity of 1wt% Pt/Al2O3 at 200–400°C"
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rdf_type:
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id: voc4cat:0007001
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title: "heterogeneous catalysis"
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was_generated_by:
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- id: ex:reaction-001
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type: Reaction
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catalyst_quantity: 100.0 # mg
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reactant:
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- "1 vol% CO in N2"
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- "2 vol% O2 in N2"
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reactor_temperature_range: "200–400 °C"
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experiment_pressure: 1.0 # bar
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carried_out_by:
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id: ex:reactor-001
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type: FixedBedReactor
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CoreMeta4Cat is a metadata standard for catalysis research data, developed within the [NFDI4Cat](https://nfdi4cat.org) initiative. It is implemented as a [LinkML](https://linkml.io/) schema — a format that allows the standard to automatically generate multiple useful outputs from a single source: an Excel reference workbook, a JSON Schema for validation, Python data classes, and a full RDF/OWL representation for semantic querying.
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is_about_entity:
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- id: ex:catalyst-001
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type: CatalystSample
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nominal_composition: "1wt% Pt/Al2O3"
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```
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CoreMeta4Cat is built as a domain-specific application profile on top of [DCAT-AP-PLUS](https://nfdi-de.github.io/dcat-ap-plus/dev/), a provenance-aware extension of the DCAT Application Profile 3.0. This means every CoreMeta4Cat dataset is a valid `dcat:Dataset`, every activity is a valid `prov:Activity`, and all schema artefacts are generated automatically from the single LinkML source.
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This is valid CoreMeta4Cat instance data. Every class and property is mapped to a controlled ontology term (voc4cat, CHMO, OBI, …) and can be validated and converted to RDF using standard LinkML tooling.
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In practical terms: a dataset described with CoreMeta4Cat is not just a well-labelled spreadsheet. It is a structured, machine-readable record that can be validated, searched, and connected to other datasets across repositories — because every field links back to a shared scientific vocabulary.
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---
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## Two-layer architecture
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CoreMeta4Cat organises metadata in two layers.
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**Layer 1 — Global classification** is data-class-independent. It applies to every `CatalysisDataset` and captures the two fields needed for the coarsest-possible filtering of a repository:
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**Layer 1 — Global classification** applies to every catalysis dataset, regardless of data class. It captures the two fields needed for the coarsest-possible filtering across a repository:
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| Field | Example values | Obligation |
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|---|---|---|
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| Catalysis research field (`rdf_type`) | heterogeneous catalysis, electrocatalysis, biocatalysis | Recommended |
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| Reaction type (`rdf_type` on `Reaction`) | CO oxidation, ammonia synthesis, hydrogenation | Recommended |
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| Catalysis research field | heterogeneous catalysis, electrocatalysis, biocatalysis | Recommended |
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| Reaction type | CO oxidation, ammonia synthesis, hydrogenation | Recommended |
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**Layer 2 — Data-class-specific metadata** is structured around the four *pillars*: Synthesis, Characterization, Reaction, and Simulation. Each pillar maps to a DCAT-AP-PLUS Activity subclass and carries its own set of Mandatory, Recommended, and Optional fields.
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**Layer 2 — Data-class-specific metadata** is structured around the four data classes: Synthesis, Characterization, Reaction, and Simulation. Each data class carries its own set of Mandatory, Recommended, and Optional fields.
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```
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CatalysisDataset (dcat:Dataset)
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├── rdf_type → CatalysisResearchFieldEnum [Layer 1]
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├── was_generated_by → Synthesis [Layer 2]
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├── was_generated_by → Characterization [Layer 2]
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├── was_generated_by → Simulation [Layer 2]
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└── is_about_activity → Reaction [Layer 2]
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CatalysisDataset
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├── catalysis research field [Layer 1 — applies to all]
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├── reaction type [Layer 1 — applies to all]
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├── was_generated_by → Synthesis [Layer 2 — data-class specific]
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├── was_generated_by → Characterization
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├── was_generated_by → Simulation
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└── is_about_activity → Reaction
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```
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---
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## The four CoreMeta4Cat pillars
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## The four data classes
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### Synthesis
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Reproducibility of catalyst synthesis is one of the most persistent challenges in catalysis research. The **Synthesis** pillar defines the minimum metadata for twelve preparation methods, from common routes such as Impregnation and Co-Precipitation to more specialised techniques like Atomic Layer Deposition, Flame Spray Pyrolysis, and Exsolution Synthesis.
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Reproducibility of catalyst synthesis is one of the most persistent challenges in catalysis research. The Synthesis data class defines the minimum metadata for twelve preparation methods from common routes such as Impregnation and Co-Precipitation to more specialised techniques like Atomic Layer Deposition, Flame Spray Pyrolysis, and Exsolution Synthesis.
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Method-specific parameter sets are organised into concrete `PreparationMethod` subclasses. Cross-cutting slot groups (drying step, calcination step, precipitation step, thermal process) are factored out as **mixin classes**, so parameters shared by multiple methods are defined exactly once.
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Method-specific parameter sets are organized into concrete preparation method types. Cross-cutting steps shared across methods (drying, calcination, precipitation) are defined once and reused, so the same parameter is never described differently depending on which method it appears in.
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| Class | Key mixins applied |
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| Preparation method | Key shared steps |
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|---|---|
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| `Impregnation` | `DryingMixin`, `CalcinationMixin` |
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| `CoPrecipitation` | `PrecipitationMixin`, `DryingMixin`, `CalcinationMixin` |
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| `DepositionPrecipitation` | `PrecipitationMixin`, `DryingMixin`, `CalcinationMixin` |
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| `Solvothermal`, `PlasmaAssisted`, `CombustionSynthesis`, `MicrowaveAssisted`, `MechanochemicalSynthesis`, `Sublimation` | `ThermalSynthesisMixin` |
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| `SonochemicalSynthesis`, `MolecularSynthesis` | `DryingMixin` / `CalcinationMixin` |
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| `AtomicLayerDeposition`, `SolGel`, `FlameSprayPyrolysis`, `ExsolutionSynthesis` | method-specific slots only |
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| Impregnation | Drying, Calcination |
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| Co-Precipitation | Precipitation, Drying, Calcination |
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| Deposition-Precipitation | Precipitation, Drying, Calcination |
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| Solvothermal, Plasma-Assisted, Combustion, Microwave-Assisted, Mechanochemical, Sublimation | Thermal process |
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| Sol-Gel, Flame Spray Pyrolysis, Atomic Layer Deposition, Exsolution | Method-specific only |
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### Characterization
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The **Characterization** pillar covers twenty-eight analytical techniques currently used in catalysis. Each technique is modelled as a concrete `CharacterizationTechnique` subclass (a DCAT-AP-PLUS `Plan`), with slots for instrument parameters, sample state, and measurement conditions. Cross-cutting parameter groups are again factored out as mixins:
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The Characterization data class covers twenty-eight analytical techniques currently used in catalysis. Each technique is modelled with slots for instrument parameters, sample state, and measurement conditions. Cross-cutting parameter groups are shared across related techniques:
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- `XRaySourceMixin` — shared by PowderXRD, SingleCrystalXRD, XPS, EDX
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- `ElectronMicroscopyMixin` — shared by TEM, SEM
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- `TemperatureProgramMixin` — shared by TPR, TPO, Thermogravimetry
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- `ChromatographyMixin`, `MassRangeMixin` — shared by GC, GC-MS, HPLC, HPLC-MS
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- X-ray source parameters — shared by Powder XRD, Single Crystal XRD, XPS, EDX
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- Electron microscopy parameters — shared by TEM, SEM
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- Temperature program parameters — shared by TPR, TPO, Thermogravimetry
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- Chromatography and mass range parameters — shared by GC, GC-MS, HPLC, HPLC-MS
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### Reaction
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The **Reaction** pillar represents the catalytic process being studied. It is modelled as a DCAT-AP-PLUS `EvaluatedActivity`the process the dataset is *about*, not the process that *generates* the data. This distinction matters: for operando experiments (e.g. in-situ XRD during a reaction), the dataset carries both `was_generated_by: Characterization` and `is_about_activity: Reaction`.
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The Reaction data class represents the catalytic process being studied. An important design detail: for operando experimentsfor example, in-situ XRD carried out while a reaction is running — the dataset carries both a Characterization record (the process that generated the data) and a Reaction record (the process the data is about). CoreMeta4Cat models both links explicitly.
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The reactor is linked via `carried_out_by` as one of eight `ReactorDesignType` subclasses:
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Eight reactor design types are currently defined:
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<div class="grid" markdown>
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- Electrochemical Reactor
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- CSTR (Continuous Stirred Tank Reactor)
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- Plug Flow Reactor
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- Autoclave
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- Slurry Reactor
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- Microreactor
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- Fixed Bed Reactor
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- Fluidized Bed Reactor
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- `ElectrochemicalReactor`
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- `CSTR`
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- `PlugFlowReactor`
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- `Autoclave`
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- `SlurryReactor`
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- `Microreactor`
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- `FixedBedReactor`
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- `FluidizedBedReactor`
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### Simulation
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</div>
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The Simulation data class covers four major computational method classes: DFT, Molecular Dynamics, Microkinetics, and Monte Carlo. The simulation software used is recorded alongside the method. Twelve calculated property types — such as electronic structure, band gap, phonon dispersion, and thermodynamic stability — capture the computed output.
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### Simulation
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---
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## What does a CoreMeta4Cat record look like?
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The **Simulation** pillar covers four major computational method classes, each a `SimulationMethod` subclass (DCAT-AP-PLUS `Plan`): **DFT**, **MolecularDynamics**, **Microkinetics**, and **MonteCarlo**. The simulation software is linked via `carried_out_by` as a `Software` agent. Twelve `CalculatedProperty` classes (e.g. `ElectronicStructure`, `BandGap`, `PhononDispersion`, `ThermodynamicStability`) capture the computed output type.
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Here is a minimal example showing how a reaction dataset is described. Every class and property links to a controlled vocabulary term and can be validated and converted to RDF using standard tooling:
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```yaml
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id: ex:dataset-001
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title: "CO oxidation activity of 1wt% Pt/Al2O3 at 200–400°C"
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catalysis_research_field: heterogeneous catalysis
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was_generated_by:
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- type: Reaction
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catalyst_quantity: 100.0 # mg
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reactant:
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- "1 vol% CO in N2"
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- "2 vol% O2 in N2"
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reactor_temperature_range: "200–400 °C"
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experiment_pressure: 1.0 # bar
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carried_out_by:
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type: FixedBedReactor
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is_about_entity:
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- type: CatalystSample
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nominal_composition: "1wt% Pt/Al2O3"
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```
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---
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## Documentation
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## Further reading
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| Page | What it covers |
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| [Design Patterns](design-patterns.md) | How the four pillars map to DCAT-AP-PLUS, the mixin pattern, ontology alignment |
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| [How to Extend](how-to-extend.md) | Rules for adding new preparation methods, techniques, reactor types, and properties |
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| [Schema Reference](elements/overview.md) | Auto-generated reference for all classes and slots |
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| [CoreMeta4Cat Users](coremeta4cat-users.md) | Projects and repositories that adopt CoreMeta4Cat |
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## Source code
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The LinkML schema, build scripts, and documentation source are on GitHub: [HendrikBorgelt/CoreMeta4Cat](https://github.com/nfdi4cat/CoreMeta4Cat)
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| [Design Patterns](https://nfdi4cat.github.io/CoreMeta4Cat/latest/design-patterns/) | How the four data classes map to DCAT-AP-PLUS, the mixin pattern, ontology alignment |
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| [How to Extend](https://nfdi4cat.github.io/CoreMeta4Cat/latest/how-to-extend/) | Rules for adding new preparation methods, techniques, reactor types, and properties |
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| [Schema Reference](https://nfdi4cat.github.io/CoreMeta4Cat/latest/elements/overview/) | Auto-generated reference for all classes and slots |
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| [Intended Users](https://nfdi4cat.github.io/CoreMeta4Cat/latest/coremeta4cat-users/) | Projects and repositories that adopt CoreMeta4Cat |
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The schema is built as a domain-specific application profile on top of DCAT-AP-PLUS. The base layer is maintained by [NFDI4Cat](https://nfdi4cat.org).
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The LinkML schema, build scripts, and documentation source are on GitHub: [nfdi4cat/CoreMeta4Cat](https://github.com/nfdi4cat/CoreMeta4Cat)

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