|
1 | | ---- |
2 | | -title: CoreMeta4Cat |
3 | | -description: Comprehensive Metadata Guidelines for Catalysis Research Data |
4 | | ---- |
5 | | - |
6 | | -# CoreMeta4Cat — Comprehensive Metadata Guidelines for Catalysis Research Data |
7 | | - |
8 | | -<div class="grid cards" markdown> |
9 | | - |
10 | | -- :material-flask-outline: **Synthesis** |
11 | | - |
12 | | - Twelve preparation methods with method-specific parameter sets, shared mixin classes for drying and calcination steps. |
13 | | - |
14 | | -- :material-microscope: **Characterization** |
| 1 | +# CoreMeta4Cat — Overview |
15 | 2 |
|
16 | | - Twenty-eight analytical techniques, from Powder XRD to Cyclic Voltammetry, each with dedicated measurement slots. |
17 | | - |
18 | | -- :material-thermometer: **Reaction** |
19 | | - |
20 | | - Eight reactor design types, flattened operation parameter slots, and product identification links. |
21 | | - |
22 | | -- :octicons-cpu-16: **Simulation** |
23 | | - |
24 | | - Four computational methods (DFT, MD, Microkinetics, Monte Carlo) with 12 calculated property classes. |
25 | | - |
26 | | -</div> |
| 3 | +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. |
27 | 4 |
|
28 | 5 | --- |
29 | 6 |
|
30 | 7 | ## What is CoreMeta4Cat? |
31 | 8 |
|
32 | | -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). |
33 | | - |
34 | | -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. |
35 | | - |
36 | | ---- |
37 | | - |
38 | | -## Quick Start: What does CoreMeta4Cat add? |
39 | | - |
40 | | -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: |
41 | | - |
42 | | -```yaml |
43 | | -# A dataset about the CO oxidation performance of a supported Pt catalyst |
44 | | -id: ex:dataset-001 |
45 | | -title: "CO oxidation activity of 1wt% Pt/Al2O3 at 200–400°C" |
46 | | -rdf_type: |
47 | | - id: voc4cat:0007001 |
48 | | - title: "heterogeneous catalysis" |
49 | | - |
50 | | -was_generated_by: |
51 | | - - id: ex:reaction-001 |
52 | | - type: Reaction |
53 | | - catalyst_quantity: 100.0 # mg |
54 | | - reactant: |
55 | | - - "1 vol% CO in N2" |
56 | | - - "2 vol% O2 in N2" |
57 | | - reactor_temperature_range: "200–400 °C" |
58 | | - experiment_pressure: 1.0 # bar |
59 | | - carried_out_by: |
60 | | - id: ex:reactor-001 |
61 | | - type: FixedBedReactor |
| 9 | +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. |
62 | 10 |
|
63 | | -is_about_entity: |
64 | | - - id: ex:catalyst-001 |
65 | | - type: CatalystSample |
66 | | - nominal_composition: "1wt% Pt/Al2O3" |
67 | | -``` |
| 11 | +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. |
68 | 12 |
|
69 | | -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. |
| 13 | +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. |
70 | 14 |
|
71 | 15 | --- |
72 | 16 |
|
73 | 17 | ## Two-layer architecture |
74 | 18 |
|
75 | 19 | CoreMeta4Cat organises metadata in two layers. |
76 | 20 |
|
77 | | -**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: |
| 21 | +**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: |
78 | 22 |
|
79 | 23 | | Field | Example values | Obligation | |
80 | 24 | |---|---|---| |
81 | | -| Catalysis research field (`rdf_type`) | heterogeneous catalysis, electrocatalysis, biocatalysis | Recommended | |
82 | | -| Reaction type (`rdf_type` on `Reaction`) | CO oxidation, ammonia synthesis, hydrogenation | Recommended | |
| 25 | +| Catalysis research field | heterogeneous catalysis, electrocatalysis, biocatalysis | Recommended | |
| 26 | +| Reaction type | CO oxidation, ammonia synthesis, hydrogenation | Recommended | |
83 | 27 |
|
84 | | -**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. |
| 28 | +**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. |
85 | 29 |
|
86 | 30 | ``` |
87 | | -CatalysisDataset (dcat:Dataset) |
88 | | - ├── rdf_type → CatalysisResearchFieldEnum [Layer 1] |
89 | | - ├── was_generated_by → Synthesis [Layer 2] |
90 | | - ├── was_generated_by → Characterization [Layer 2] |
91 | | - ├── was_generated_by → Simulation [Layer 2] |
92 | | - └── is_about_activity → Reaction [Layer 2] |
| 31 | +CatalysisDataset |
| 32 | + ├── catalysis research field [Layer 1 — applies to all] |
| 33 | + ├── reaction type [Layer 1 — applies to all] |
| 34 | + ├── was_generated_by → Synthesis [Layer 2 — data-class specific] |
| 35 | + ├── was_generated_by → Characterization |
| 36 | + ├── was_generated_by → Simulation |
| 37 | + └── is_about_activity → Reaction |
93 | 38 | ``` |
94 | 39 |
|
95 | 40 | --- |
96 | 41 |
|
97 | | -## The four CoreMeta4Cat pillars |
| 42 | +## The four data classes |
98 | 43 |
|
99 | 44 | ### Synthesis |
100 | 45 |
|
101 | | -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. |
| 46 | +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. |
102 | 47 |
|
103 | | -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. |
| 48 | +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. |
104 | 49 |
|
105 | | -| Class | Key mixins applied | |
| 50 | +| Preparation method | Key shared steps | |
106 | 51 | |---|---| |
107 | | -| `Impregnation` | `DryingMixin`, `CalcinationMixin` | |
108 | | -| `CoPrecipitation` | `PrecipitationMixin`, `DryingMixin`, `CalcinationMixin` | |
109 | | -| `DepositionPrecipitation` | `PrecipitationMixin`, `DryingMixin`, `CalcinationMixin` | |
110 | | -| `Solvothermal`, `PlasmaAssisted`, `CombustionSynthesis`, `MicrowaveAssisted`, `MechanochemicalSynthesis`, `Sublimation` | `ThermalSynthesisMixin` | |
111 | | -| `SonochemicalSynthesis`, `MolecularSynthesis` | `DryingMixin` / `CalcinationMixin` | |
112 | | -| `AtomicLayerDeposition`, `SolGel`, `FlameSprayPyrolysis`, `ExsolutionSynthesis` | method-specific slots only | |
| 52 | +| Impregnation | Drying, Calcination | |
| 53 | +| Co-Precipitation | Precipitation, Drying, Calcination | |
| 54 | +| Deposition-Precipitation | Precipitation, Drying, Calcination | |
| 55 | +| Solvothermal, Plasma-Assisted, Combustion, Microwave-Assisted, Mechanochemical, Sublimation | Thermal process | |
| 56 | +| Sol-Gel, Flame Spray Pyrolysis, Atomic Layer Deposition, Exsolution | Method-specific only | |
113 | 57 |
|
114 | 58 | ### Characterization |
115 | 59 |
|
116 | | -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: |
| 60 | +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: |
117 | 61 |
|
118 | | -- `XRaySourceMixin` — shared by PowderXRD, SingleCrystalXRD, XPS, EDX |
119 | | -- `ElectronMicroscopyMixin` — shared by TEM, SEM |
120 | | -- `TemperatureProgramMixin` — shared by TPR, TPO, Thermogravimetry |
121 | | -- `ChromatographyMixin`, `MassRangeMixin` — shared by GC, GC-MS, HPLC, HPLC-MS |
| 62 | +- X-ray source parameters — shared by Powder XRD, Single Crystal XRD, XPS, EDX |
| 63 | +- Electron microscopy parameters — shared by TEM, SEM |
| 64 | +- Temperature program parameters — shared by TPR, TPO, Thermogravimetry |
| 65 | +- Chromatography and mass range parameters — shared by GC, GC-MS, HPLC, HPLC-MS |
122 | 66 |
|
123 | 67 | ### Reaction |
124 | 68 |
|
125 | | -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`. |
| 69 | +The Reaction data class represents the catalytic process being studied. An important design detail: for operando experiments — for 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. |
126 | 70 |
|
127 | | -The reactor is linked via `carried_out_by` as one of eight `ReactorDesignType` subclasses: |
| 71 | +Eight reactor design types are currently defined: |
128 | 72 |
|
129 | | -<div class="grid" markdown> |
| 73 | +- Electrochemical Reactor |
| 74 | +- CSTR (Continuous Stirred Tank Reactor) |
| 75 | +- Plug Flow Reactor |
| 76 | +- Autoclave |
| 77 | +- Slurry Reactor |
| 78 | +- Microreactor |
| 79 | +- Fixed Bed Reactor |
| 80 | +- Fluidized Bed Reactor |
130 | 81 |
|
131 | | -- `ElectrochemicalReactor` |
132 | | -- `CSTR` |
133 | | -- `PlugFlowReactor` |
134 | | -- `Autoclave` |
135 | | -- `SlurryReactor` |
136 | | -- `Microreactor` |
137 | | -- `FixedBedReactor` |
138 | | -- `FluidizedBedReactor` |
| 82 | +### Simulation |
139 | 83 |
|
140 | | -</div> |
| 84 | +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. |
141 | 85 |
|
142 | | -### Simulation |
| 86 | +--- |
| 87 | + |
| 88 | +## What does a CoreMeta4Cat record look like? |
143 | 89 |
|
144 | | -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. |
| 90 | +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: |
| 91 | + |
| 92 | +```yaml |
| 93 | +id: ex:dataset-001 |
| 94 | +title: "CO oxidation activity of 1wt% Pt/Al2O3 at 200–400°C" |
| 95 | +catalysis_research_field: heterogeneous catalysis |
| 96 | + |
| 97 | +was_generated_by: |
| 98 | + - type: Reaction |
| 99 | + catalyst_quantity: 100.0 # mg |
| 100 | + reactant: |
| 101 | + - "1 vol% CO in N2" |
| 102 | + - "2 vol% O2 in N2" |
| 103 | + reactor_temperature_range: "200–400 °C" |
| 104 | + experiment_pressure: 1.0 # bar |
| 105 | + carried_out_by: |
| 106 | + type: FixedBedReactor |
| 107 | + |
| 108 | +is_about_entity: |
| 109 | + - type: CatalystSample |
| 110 | + nominal_composition: "1wt% Pt/Al2O3" |
| 111 | +``` |
145 | 112 |
|
146 | 113 | --- |
147 | 114 |
|
148 | | -## Documentation |
| 115 | +## Further reading |
149 | 116 |
|
150 | 117 | | Page | What it covers | |
151 | 118 | |---|---| |
152 | | -| [Design Patterns](design-patterns.md) | How the four pillars map to DCAT-AP-PLUS, the mixin pattern, ontology alignment | |
153 | | -| [How to Extend](how-to-extend.md) | Rules for adding new preparation methods, techniques, reactor types, and properties | |
154 | | -| [Schema Reference](elements/overview.md) | Auto-generated reference for all classes and slots | |
155 | | -| [CoreMeta4Cat Users](coremeta4cat-users.md) | Projects and repositories that adopt CoreMeta4Cat | |
156 | | -
|
157 | | -## Source code |
158 | | -
|
159 | | -The LinkML schema, build scripts, and documentation source are on GitHub: [HendrikBorgelt/CoreMeta4Cat](https://github.com/nfdi4cat/CoreMeta4Cat) |
| 119 | +| [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 | |
| 120 | +| [How to Extend](https://nfdi4cat.github.io/CoreMeta4Cat/latest/how-to-extend/) | Rules for adding new preparation methods, techniques, reactor types, and properties | |
| 121 | +| [Schema Reference](https://nfdi4cat.github.io/CoreMeta4Cat/latest/elements/overview/) | Auto-generated reference for all classes and slots | |
| 122 | +| [Intended Users](https://nfdi4cat.github.io/CoreMeta4Cat/latest/coremeta4cat-users/) | Projects and repositories that adopt CoreMeta4Cat | |
160 | 123 |
|
161 | | -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). |
| 124 | +The LinkML schema, build scripts, and documentation source are on GitHub: [nfdi4cat/CoreMeta4Cat](https://github.com/nfdi4cat/CoreMeta4Cat) |
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