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Slot: id

A slot to provide an URI for an entity within this schema.

URI: coremeta4cat:slot/id Alias: id

Applicable Classes

Name Description Modifies Slot
Sublimation Catalyst preparation by sublimation: a solid precursor is vaporised
and deposited onto a substrate without passing through a liquid phase.		 no
LegalResource See DCAT-AP specs:LegalResource no
DataAnalysis An Activity that evaluates the data produced by another Activity. no
EDX Energy-dispersive X-ray spectroscopy for elemental mapping and quantification. no
Resource See DCAT-AP specs:Resource no
CoPrecipitation Catalyst preparation by co-precipitation: precursor salts are
simultaneously precipitated from solution by a precipitating agent.		 no
Device A material instrument that is designed to perform a function primarily by means of its mechanical or electrical nature. no
SizeExclusionChromatography Size exclusion chromatography for molecular weight distribution determination. no
PhotoluminescenceLifetime Time-resolved photoluminescence for charge carrier lifetime and recombination dynamics. no
ElectrochemicalReactor Electrochemical reactor used in electrocatalytic experiments, including
H-cells, flow cells, and membrane electrode assemblies.		 no
Characterization A DataGeneratingActivity in which a catalyst sample or catalytic material
is characterized using an analytical technique.

The catalyst sample being characterized is linked via evaluated_entity.
The analytical protocol is linked via realized_plan using a
CharacterizationTechnique instance. The instrument used is linked via
carried_out_by as a Device.

The specific technique type is expressed via rdf_type using an ontology
term (e.g. CHMO:0000158 for powder XRD, CHMO:0000404 for XPS),
following DCAT-AP-PLUS Pattern 3 — exactly as NMRSpectroscopy uses
rdf_type: CHMO:0000613.		 no
PreparationMethod An abstract Plan describing the protocol used to prepare a catalyst.
Concrete subclasses (Impregnation, CoPrecipitation, …) specify the
method-specific parameters. Linked from Synthesis via realized_plan.

The specific preparation method type should additionally be expressed
via rdf_type on the Synthesis activity using a voc4cat term
(e.g. VOC4CAT:0007016 for preparation method).		 no
PolymerSample A SubstanceSample derived from a Polymer. no
DataGeneratingActivity An Activity (process) that has the objective to produce information (in form of a dataset) about another Activity or Entity. no
Catalyst A ChemicalSubstance or MaterialEntity that initiates or accelerates a ChemicalReaction without itself being affected. no
Simulation A DataGeneratingActivity in which a catalyst, catalytic material, or
catalytic process is modelled computationally.

The simulation software is linked via carried_out_by as a Software agent.
The simulation method (protocol) is linked via realized_plan using a
SimulationMethod instance. The catalyst model or reaction being simulated
is linked via evaluated_entity or evaluated_activity.

The specific simulation type is expressed via rdf_type (e.g. coremeta4cat:DFT,
NCIT:C18097 for molecular dynamics), following DCAT-AP-PLUS Pattern 3.		 no
ChemicalReaction A process that leads to the transformation of one set of chemical substances to another and that is the subject matter of a DataGeneratingActivity. no
MicrowaveAssisted Catalyst preparation using microwave irradiation to rapidly and
uniformly heat the reaction mixture.		 no
ElectroSprayIonizationMassSpectrometry Electrospray ionisation mass spectrometry for molecular mass and identity determination. no
ChemicalReactor Abstract Reactor (chemdcat-ap) subclass representing a catalytic reactor
vessel.

Reactor is more specific than the general Device (AgenticEntity): it restricts
the used_reactor relation (is_a: carried_out_by) on Reaction to dedicated
reactor equipment. This semantic distinction separates analytical
instruments (Device) from reaction vessels (Reactor). ChemicalReactor
further specializes chemdcat-ap's generic Reactor for catalysis use cases.

Concrete subclasses (FixedBedReactor, CSTR, PlugFlowReactor, …) specify
reactor geometry and operating mode.
Linked from Reaction via used_reactor (restricted to range: ChemicalReactor).		 no
InfraredSpectroscopy Infrared spectroscopy (FTIR/ATR) for functional group and surface species identification. no
RamanSpectroscopy Raman spectroscopy for vibrational and structural characterization. no
EvaluatedEntity An Entity that is being evaluated in a DataGeneratingActivity. no
DissolvingSubstance A liquid ChemicalSubstance that dissolves or that is capable of dissolving a ChemicalSubstance. no
Reactor A reactor is a container for controlling a biological or chemical reaction or process. no
ExsolutionSynthesis Catalyst preparation by exsolution: metal nanoparticles are grown on
a perovskite oxide surface by reduction/oxidation cycling.		 no
UVVisSpectroscopy UV-Vis spectroscopy for electronic transitions, band gap, and concentration determination. no
CSTR Continuous stirred tank reactor (CSTR) — a well-mixed, continuous-flow
reactor operating at steady state.		 no
MechanochemicalSynthesis Catalyst preparation by mechanical milling or grinding, optionally
combined with thermal treatment.		 no
CombustionSynthesis Catalyst preparation by combustion of a fuel/oxidizer mixture,
producing metal oxide catalysts in a single rapid step.		 no
ConductivityMeasurement Electrical conductivity measurement for ionic and electronic transport characterization. no
ScanningElectronMicroscopy SEM for surface morphology and particle size/shape imaging. no
Precursor A MaterialSample that serves as input material in a catalyst Synthesis.
Precursors are consumed or transformed during the preparation process.		 no
Autoclave Autoclave reactor — a sealed pressure vessel for batch reactions at
elevated temperature and/or pressure.		 no
CatalysisDataset A dcat:Dataset that contains research data in the field of catalysis.

The catalysis research field is expressed via rdf_type using a voc4cat
term from CatalysisResearchFieldEnum (following DCAT-AP-PLUS Pattern 3).
For example, a dataset from heterogeneous catalysis research would carry:
rdf_type:
id: VOC4CAT:0007001
title: "heterogeneous catalysis"

The four CoreMeta4Cat minimum information pillars are linked via the slots
below, each pointing to the corresponding DataGeneratingActivity or
EvaluatedActivity subclass defined in the CoreMeta4Cat subprofile modules.		 no
PhotoluminescenceSpectroscopy Photoluminescence spectroscopy for defect and charge carrier characterization. no
Atom An Entity constituting the smallest component of a chemical element having the chemical properties of the element. no
NMRSpectroscopy Nuclear magnetic resonance spectroscopy for structure elucidation.
Note: for detailed liquid-state NMR minimum information, the dedicated
nmr_dcat_ap profile (MARGARITAS) should be used in combination with
this subprofile.		 no
TPR Temperature-programmed reduction for reducibility and metal-support interaction characterization. no
CatalysisDataGeneratingActivity A CoreMeta4Cat specialization of DCAT-AP-PLUS's DataGeneratingActivity
that adds a type designator (activity_designator). Synthesis,
Characterization, and Simulation all specialize this class instead of
DataGeneratingActivity directly, so that when one of them is nested
inside CatalysisDataset.was_generated_by, the LinkML Python loader can
tell which concrete subclass a given entry is meant to be and keep its
subclass-specific fields (e.g. Characterization.realized_plan) rather
than falling back to DataGeneratingActivity's own generic slot
definitions.

activity_designator is filled in automatically by LinkML when a class
is instantiated directly (e.g. loading a standalone Synthesis-NNN.yaml
file) -- it does not need to be set by hand there. It only needs to be
set explicitly in the source data when a Synthesis/Characterization/
Simulation instance is nested inside another object's was_generated_by
list (e.g. in a combined CatalysisDataset file), so the loader knows
which of the three to construct.		 no
FixedBedReactor Fixed bed reactor — a tubular reactor packed with a stationary catalyst bed.
The most common reactor type in heterogeneous catalysis testing.		 no
MaterialSample A Sample that was derived from a previous MaterialSample or some other kind of MaterialEntity. no
AtomicLayerDeposition Catalyst preparation by atomic layer deposition (ALD): sequential
self-limiting surface reactions deposit a conformal thin film
of active phase onto a substrate.		 no
Thermogravimetry Thermogravimetric analysis (TGA/DTG) for mass loss, decomposition, and oxidation state characterization. no
AgenticEntity An entity that is somehow responsible for an Activity to take place. no
PowderXRD Powder X-ray diffraction for phase identification and structural analysis. no
DepositionPrecipitation Catalyst preparation by deposition-precipitation: the active phase
is precipitated directly onto the support surface.		 no
CharacterizationTechnique An abstract Plan describing the analytical protocol used to characterize
a catalyst. Concrete subclasses specify technique-specific parameters.
Linked from Characterization via realized_plan.		 no
SubstanceSample A MaterialSample derived from a chemical substance that is of interest in an analytical procedure. no
TransmissionElectronMicroscopy TEM for atomic-resolution imaging and diffraction of catalyst particles. no
XPS X-ray photoelectron spectroscopy for surface elemental and chemical state analysis. no
SingleCrystalXRD Single crystal X-ray diffraction for structure determination. no
MonteCarlo Monte Carlo simulation — a stochastic method that samples configuration
space using random moves accepted or rejected according to a statistical
criterion (e.g. Metropolis). Used for adsorption isotherms, phase diagrams,
and lattice-based kinetics.		 no
CatalysisPlan A CoreMeta4Cat specialization of DCAT-AP-PLUS's Plan that adds a
persistent identifier (id). Plan itself (external, dcat-ap-plus) only
lists title/description -- every CoreMeta4Cat protocol, technique, and
method class needs to be independently citable and cross-referenceable
(e.g. linked to from multiple Reaction/Characterization instances that
reuse the same protocol), so id is added once here rather than
repeated on each of PreparationMethod, CharacterizationTechnique,
SimulationMethod, and ProductIdentificationMethod individually.		 no
Microkinetics Microkinetic modelling — a mean-field kinetic approach that integrates
elementary reaction steps and their rate constants to predict catalytic
activity and selectivity under reaction conditions.		 no
HighPerformanceLiquidChromatographyMassSpectrometry High-performance liquid chromatography-mass spectrometry for compound identification and quantification. no
Microreactor Microreactor — a miniaturised flow reactor with characteristic dimensions
in the sub-millimetre range, enabling precise thermal control and rapid
screening.		 no
AnalysisDataset A Dataset that was generated by an analysis of some previously generated data. For example, a dataset that contains the data of an assignment of a chemical structure to a sample based on the spectral data obtained from the sample is an AnalyticalDataset. no
ReactionMonitoring A DataGeneratingActivity that produces data about a ChemicalReaction, such as reaction monitoring, experimental documentation, or a combined recording-and-evaluation workflow. This is a coarse-grained convenience shape that does not distinguish between raw experimental recording and subsequent data evaluation. Domain-specific sub-profiles that need this distinction should define their own DataGeneratingActivity subclasses and use the DCAT-AP+ DataAnalysis chain to separate raw data from derived results. no
ChemicalEntity Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. no
LicenseDocument See DCAT-AP specs:LicenseDocument no
GCMS Gas chromatography-mass spectrometry for volatile compound identification and quantification. no
Impregnation Catalyst preparation by impregnation: a solution of the active phase
precursor is brought into contact with the support material.		 no
ElementalAnalysis Combustion elemental analysis (CHNS/O) for carbon, hydrogen, nitrogen, sulfur content. no
SlurryReactor Slurry reactor — a three-phase reactor in which catalyst particles are
suspended in a liquid phase through which gas is bubbled.		 no
MolecularDynamics Molecular dynamics simulation — a method for computing the time evolution
of a system of interacting particles by integrating the equations of motion.
Used to study diffusion, reaction kinetics, and thermal properties.		 no
EvaluatedActivity An activity or process that is being evaluated in a DataGeneratingActivity. no
DFT Density functional theory — a quantum mechanical method for calculating
the electronic structure of atoms, molecules, and periodic solids.
The most widely used ab initio method in computational catalysis.		 no
Dataset A collection of data, published or curated by a single agent, and available for access or download in one or more representations. no
SimulationMethod Abstract Plan describing the computational method (protocol) used in a
Simulation. Concrete subclasses carry method-specific parameter slots.
Linked from Simulation via realized_plan.		 no
XRayAbsorptionSpectroscopy X-ray absorption spectroscopy (XAS/XANES/EXAFS) for electronic and local structure analysis. no
DefinedTerm A word, name, acronym or phrase that is defined in a controlled vocabulary (CV) and that is used to provide an additional rdf:type or dcterms:type of a class within this schema. no
PlugFlowReactor Plug flow reactor (PFR) — a tubular reactor in which reactant composition
varies along the axis with no axial mixing.		 no
CatalystSample A MaterialSample that is the product of a catalyst Synthesis.
The specific type of catalyst (e.g. heterogeneous, supported metal)
is expressed via rdf_type using a VOC4CAT term.		 no
FluidizedBedReactor Fluidized bed reactor — a reactor in which the catalyst particles are
suspended in an upward-flowing gas or liquid stream.		 no
SonochemicalSynthesis Catalyst preparation using ultrasonic irradiation to drive chemical
reactions via acoustic cavitation.		 no
BET Brunauer-Emmett-Teller analysis for specific surface area and pore size distribution. no
Solvothermal Catalyst preparation under elevated temperature and pressure in a
sealed vessel using a non-aqueous solvent.		 no
Entity A physical, digital, conceptual, or other kind of thing with some fixed aspects; entities may be real or imaginary. no
TPO Temperature-programmed oxidation for coke quantification and reoxidation characterization. no
Software An instrument composed of a series of instructions that can be interpreted by or directly executed by a computer. no
DRIFTS Diffuse reflectance infrared Fourier transform spectroscopy for in-situ
surface species identification under reactive gas conditions.		 no
Activity See DCAT-AP specs:Activity no
FlameSprayPyrolysis Catalyst preparation by flame spray pyrolysis (FSP): a liquid precursor
solution is atomised and combusted in a flame to produce nanoparticles.		 no
DynamicLightScattering Dynamic light scattering for hydrodynamic particle size distribution in suspension. no
ChemicalProduct A chemical substance that is produced by a ChemicalReaction. no
Synthesis A DataGeneratingActivity in which a catalyst is prepared.

The preparation protocol is linked via realized_plan using a
PreparationMethod instance. Input materials (Precursors) are linked via
had_input_entity. The resulting catalyst (CatalystSample) is linked via
had_output_entity.

The type of synthesis is further specified via rdf_type using an ontology
term (e.g. a VOC4CAT preparation method term), following DCAT-AP-PLUS
Pattern 3.		 no
SolGel Catalyst preparation by the sol-gel process: hydrolysis and condensation
of precursor molecules to form a colloidal network (gel).		 no
MolecularSynthesis Catalyst preparation by molecular (organometallic or coordination)
chemistry routes, including crystallisation and purification steps.		 no
CatalyticReaction A ChemicalReaction (chemdcat-ap) specialization representing the
catalytic reaction being studied. Inherits the generic reaction slots
(starting materials, reactants, products, catalyst, solvent, reactor,
temperature, pressure, yield, reaction steps) from ChemicalReaction and
adds catalysis-specific operating-condition slots.

Reaction is NOT a DataGeneratingActivity — it is the catalytic process
being observed, not the process that generates the dataset. A CatalysisDataset
is linked to the Reaction it is about via is_about_activity.

For operando experiments (e.g. in-situ XRD during a reaction), the dataset
carries both:
was_generated_by: Characterization (the measurement producing data)
is_about_activity: Reaction (the catalytic process being monitored)

The reactor is linked via the inherited used_reactor slot (is_a:
carried_out_by), narrowed here to require a ChemicalReactor instance
rather than touching the generic carried_out_by relation directly.
Reactants are linked via the inherited used_reactant slot (range:
Reagent) -- CatalyticReaction does not declare its own reactant slot.
The type of catalytic reaction (e.g. ammonia synthesis, CO oxidation)
is expressed via rdf_type using a voc4cat or ChemO term.		 no
ReactionMonitoringDataset A Dataset about a ChemicalReaction that was produced by a ReactionMonitoring activity. This is a coarse-grained convenience shape that conflates experimental documentation and analysis into a single data-generating activity. Domain-specific sub-profiles that need to distinguish reaction monitoring from subsequent data evaluation should define their own Dataset subclasses, potentially using the DCAT-AP+ DataAnalysis/AnalysisDataset chain instead of reusing this class. no
CyclicVoltammetry Cyclic voltammetry for electrochemical activity, redox potential, and capacitance characterization. no
ProductIdentificationMethod Abstract Plan representing the method used to identify and quantify reaction
products. In practice, users should reference a concrete CharacterizationTechnique
subclass from coremeta4cat_characterization_ap (e.g. GCMS, HPLC_MS, NMRSpectroscopy).

This abstract class is retained for backward compatibility with the original
CoreMeta4Cat monolith. It is a subclass of CatalysisPlan (which is itself a Plan,
prov:Plan / OBI:0000272) so that it can participate in the realized_plan slot,
and so it (and every other CoreMeta4Cat protocol/technique class) can carry a
persistent id.		 no
ICPAES Inductively coupled plasma atomic emission spectroscopy for bulk elemental composition. no
Document See DCAT-AP specs:Document no
SubstanceSampleCharacterization A DataGeneratingActivity that produces data about a SubstanceSample, such as a spectroscopic measurement, a physical property determination, or a combined measurement-and-analysis workflow. This is a coarse-grained convenience shape that does not distinguish between raw data acquisition and subsequent data processing or analysis. Domain-specific sub-profiles that need this distinction should define their own DataGeneratingActivity subclasses and use the DCAT-AP+ DataAnalysis chain to separate raw measurement from derived results. no
StartingMaterial A ChemicalSubstance with that has a starting material role in a synthesis. no
SubstanceSampleCharacterizationDataset A Dataset about a SubstanceSample that was produced by a SubstanceSampleCharacterization activity. This is a coarse-grained convenience shape that conflates measurement and analysis into a single data-generating activity. Domain-specific sub-profiles that need to distinguish raw measurement from post-processing or structure assignment should define their own Dataset subclasses, potentially using the DCAT-AP+ DataAnalysis/AnalysisDataset chain instead of reusing this class. no
AnalysisSourceData Information that was evaluated within a DataAnalysis. no
PlasmaAssisted Catalyst preparation using plasma treatment to modify surface
properties or deposit active components.		 no
Reagent A ChemicalSubstance that is consumed or transformed in a ChemicalReaction. no
MaterialEntity A material is an Entity that has some portion of matter as proper part. no

Properties

Identifier and Mapping Information

Schema Source

Mappings

Mapping Type Mapped Value
self coremeta4cat:id
native coremeta4cat:id

LinkML Source

name: id
description: A slot to provide an URI for an entity within this schema.
in_subset:
- domain_agnostic_core
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
identifier: true
alias: id
domain_of:
- CatalysisPlan
- Activity
- AgenticEntity
- Dataset
- DefinedTerm
- Document
- Entity
- LegalResource
- LicenseDocument
- Resource
range: uriorcurie
required: true