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Slot: rdf_type

The slot to specify the ontology class that is instantiated by an entity.

URI: rdf:type Alias: rdf_type

Applicable Classes

Name Description Modifies Slot
Density A measure of the mass per unit volume of a substance. no
QualitativeAttribute A piece of information that is attributed to an Entity, Activity or AgenticEntity. no
SubstanceSample A MaterialSample derived from a ChemicalSubstance that is of interest in an analytical procedure. no
ElectroSprayIonizationMassSpectrometry Electrospray ionisation mass spectrometry for molecular mass and identity determination. 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
HighPerformanceLiquidChromatographyMassSpectrometry High-performance liquid chromatography-mass spectrometry for compound identification and quantification. no
SingleCrystalXRD Single crystal X-ray diffraction for structure determination. no
StartingMaterial A ChemicalSubstance with that has a starting material role in a synthesis. no
ElementalAnalysis Combustion elemental analysis (CHNS/O) for carbon, hydrogen, nitrogen, sulfur content. no
UVVisSpectroscopy UV-Vis spectroscopy for electronic transitions, band gap, and concentration determination. no
Entity A physical, digital, conceptual, or other kind of thing with some fixed aspects; entities may be real or imaginary. no
XPS X-ray photoelectron spectroscopy for surface elemental and chemical state analysis. no
CombustionSynthesis Catalyst preparation by combustion of a fuel/oxidizer mixture,
producing metal oxide catalysts in a single rapid step.		 no
Atom A MaterialEntity constituting the smallest component of an element having the chemical properties of the element. yes
PolymerSample A SubstanceSample derived from a Polymer. 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
ICPAES Inductively coupled plasma atomic emission spectroscopy for bulk elemental composition. no
QuantitativeAttribute A quantifiable piece of information that is attributed to an Entity, Activity or AgenticEntity. no
FluidizedBedReactor Fluidized bed reactor — a reactor in which the catalyst particles are
suspended in an upward-flowing gas or liquid stream.		 no
Concentration A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture. no
PhotoluminescenceSpectroscopy Photoluminescence spectroscopy for defect and charge carrier characterization. no
Activity See DCAT-AP specs:Activity no
IUPACName A systematic name which is formulated according to the rules and recommendations for chemical nomenclature set out by the International Union of Pure and Applied Chemistry (IUPAC). no
PlasmaAssisted Catalyst preparation using plasma treatment to modify surface
properties or deposit active components.		 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
BandGap Electronic band gap and its character (direct/indirect), with optional
many-body (GW) or excitonic corrections. Critical for photocatalyst
and semiconductor catalyst screening.		 no
Reactor A reactor is a container for controlling a biological or chemical reaction or process. no
EvaluatedEntity An Entity that is being evaluated in a DataGeneratingActivity. no
SizeExclusionChromatography Size exclusion chromatography for molecular weight distribution determination. no
Temperature A physical quantity that quantitatively expresses the attribute of hotness or coldness. no
MaterialEntity A material is an Entity that has some portion of matter as proper part. no
DRIFTS Diffuse reflectance infrared Fourier transform spectroscopy for in-situ
surface species identification under reactive gas conditions.		 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
AgenticEntity An entity that is somehow responsible for an Activity to take place. no
MolarEquivalent A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. 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.		 yes
Laboratory A facility that provides controlled conditions in which scientific or technological research, experiments, and measurement may be performed. no
EvaluatedActivity An activity or process that is being evaluated in a DataGeneratingActivity. no
MicrowaveAssisted Catalyst preparation using microwave irradiation to rapidly and
uniformly heat the reaction mixture.		 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
FlameSprayPyrolysis Catalyst preparation by flame spray pyrolysis (FSP): a liquid precursor
solution is atomised and combusted in a flame to produce nanoparticles.		 no
ElectrochemicalReactor Electrochemical reactor used in electrocatalytic experiments, including
H-cells, flow cells, and membrane electrode assemblies.		 no
Surrounding The surrounding in which the dataset creating activity took place (e.g. a lab). no
CSTR Continuous stirred tank reactor (CSTR) — a well-mixed, continuous-flow
reactor operating at steady state.		 no
TPR Temperature-programmed reduction for reducibility and metal-support interaction 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 Plan (prov:Plan / OBI:0000272) so that
it can participate in the realized_plan slot if needed.		 no
Solvothermal Catalyst preparation under elevated temperature and pressure in a
sealed vessel using a non-aqueous solvent.		 no
Thermogravimetry Thermogravimetric analysis (TGA/DTG) for mass loss, decomposition, and oxidation state characterization. no
AnalysisSourceData Information that was evaluated within a DataAnalysis. no
Polymer A ChemicalSubstance that is composed of macromolecules of different kinds and which may be differentiated by composition, length, degree of branching etc.. no
CoPrecipitation Catalyst preparation by co-precipitation: precursor salts are
simultaneously precipitated from solution by a precipitating agent.		 no
Ferroelectrics Ferroelectric properties computed from DFT, including spontaneous
polarization, switching barrier, and coercive field. Relevant for
ferroelectric-photocatalyst design.		 no
InfraredSpectroscopy Infrared spectroscopy (FTIR/ATR) for functional group and surface species identification. 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
Surfaces Surface properties of a catalyst computed from a periodic slab model,
including surface energy, Miller index, slab thickness, and vacuum spacing.
Central to heterogeneous catalysis modelling.		 no
Autoclave Autoclave reactor — a sealed pressure vessel for batch reactions at
elevated temperature and/or pressure.		 no
ThermodynamicStability Thermodynamic stability of a material or phase, characterised by formation
energy, convex hull distance, and competing phases. Used to screen catalyst
stability and predict synthesis feasibility.		 no
Sublimation Catalyst preparation by sublimation: a solid precursor is vaporised
and deposited onto a substrate without passing through a liquid phase.		 no
SlurryReactor Slurry reactor — a three-phase reactor in which catalyst particles are
suspended in a liquid phase through which gas is bubbled.		 no
ConductivityMeasurement Electrical conductivity measurement for ionic and electronic transport characterization. no
Plan A piece of information that specifies how an activity has to be carried out by its agents including what kind of steps have to be taken and what kind of parameters have to be met/set. no
PhotoluminescenceLifetime Time-resolved photoluminescence for charge carrier lifetime and recombination dynamics. no
ClassifierMixin A mixin with which an entity of this schema can be classified via an additional rdf:type or dcterms:type assertion. no
PowderXRD Powder X-ray diffraction for phase identification and structural analysis. no
MolarMass A Mass (physical quality) that quantifies the mass of a homogeneous ChemicalSubstance containing 6.02 x 10^23 atoms or molecules. no
Volume A measure of regions in three-dimensional space. 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
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.		 yes
XRayAbsorptionSpectroscopy X-ray absorption spectroscopy (XAS/XANES/EXAFS) for electronic and local structure analysis. no
TPO Temperature-programmed oxidation for coke quantification and reoxidation characterization. no
InChi A structure descriptor which conforms to the InChI format specification. no
MolecularSynthesis Catalyst preparation by molecular (organometallic or coordination)
chemistry routes, including crystallisation and purification steps.		 no
DissolvingSubstance A liquid ChemicalSubstance that dissolves or that is capable of dissolving a ChemicalSubstance. no
PhononDispersion Phonon dispersion relations computed from interatomic force constants,
providing access to vibrational frequencies, thermodynamic quantities,
and dynamical stability (imaginary modes).		 no
RamanSpectroscopy Raman spectroscopy for vibrational and structural characterization. no
InChIKey no
MolecularFormula A structure descriptor which identifies each constituent element by its chemical symbol and indicates the number of atoms of each element found in each discrete molecule of that compound. no
SMILES A structure descriptor that denotes a molecular structure as a graph and conforms to the SMILES format specification. no
Microreactor Microreactor — a miniaturised flow reactor with characteristic dimensions
in the sub-millimetre range, enabling precise thermal control and rapid
screening.		 no
ChemicalProduct A chemical substance that is produced by a ChemicalReaction. no
Reagent A ChemicalSubstance that is consumed or transformed in a ChemicalReaction. no
DepositionPrecipitation Catalyst preparation by deposition-precipitation: the active phase
is precipitated directly onto the support surface.		 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
Piezoelectricity Piezoelectric response of a non-centrosymmetric material, described by the
piezoelectric tensor. Relevant for piezocatalysis applications.		 no
BET Brunauer-Emmett-Teller analysis for specific surface area and pore size distribution. no
Mass The strength of a body's gravitational attraction to other bodies. no
Yield A dimensionless physical quantity describing the fraction of a product B that is formed from a reactant A taking into account the stoichiometry. If A fully reacts to B without side-reactions, the yield of product B is 1 (or 100 %). no
Catalyst A ChemicalSubstance or MaterialEntity that initiates or accelerates a ChemicalReaction without itself being affected. no
DielectricTensors Dielectric tensor computed from density functional perturbation theory (DFPT).
Characterises the optical and static dielectric response of a material.		 no
CyclicVoltammetry Cyclic voltammetry for electrochemical activity, redox potential, and capacitance characterization. no
AmountOfSubstance The total amount of substance used in a ChemicalReaction. no
PercentageOfTotal A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. no
EquationsOfState Equation of state relating energy (or enthalpy) to volume, fitted to a
parametric model (e.g. Birch-Murnaghan). Used to extract equilibrium
volume, bulk modulus, and its pressure derivative.		 no
MechanochemicalSynthesis Catalyst preparation by mechanical milling or grinding, optionally
combined with thermal treatment.		 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
DataAnalysis An Activity that evaluates the data produced by another Activity. no
GCMS Gas chromatography-mass spectrometry for volatile compound identification and quantification. no
TransmissionElectronMicroscopy TEM for atomic-resolution imaging and diffraction of catalyst particles. 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
DataGeneratingActivity An Activity (process) that has the objective to produce information (in form of a dataset) about another Activity or Entity. 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
CalculatedProperty Abstract QualitativeAttribute representing a property computed by a
Simulation. Concrete subclasses carry the property-specific output
values and the computational settings used to produce them.
Linked from Simulation via the calculated_property slot.		 no
AqueousStability Electrochemical (Pourbaix) stability of a catalyst in aqueous solution as
a function of pH and electrode potential. Critical for electrocatalyst
stability screening.		 no
Impregnation Catalyst preparation by impregnation: a solution of the active phase
precursor is brought into contact with the support material.		 no
ExsolutionSynthesis Catalyst preparation by exsolution: metal nanoparticles are grown on
a perovskite oxide surface by reduction/oxidation cycling.		 no
ElectronicStructure Electronic band structure and density of states, characterising the
electronic properties of a catalyst relevant to activity descriptors
(d-band centre, band gap, Fermi energy).		 no
Precursor A MaterialSample that serves as input material in a catalyst Synthesis.
Precursors are consumed or transformed during the preparation process.		 no
Software An instrument composed of a series of instructions that can be interpreted by or directly executed by a computer. no
SolGel Catalyst preparation by the sol-gel process: hydrolysis and condensation
of precursor molecules to form a colloidal network (gel).		 no
PlugFlowReactor Plug flow reactor (PFR) — a tubular reactor in which reactant composition
varies along the axis with no axial mixing.		 no
Device A material instrument that is designed to perform a function primarily by means of its mechanical or electrical nature. no
EDX Energy-dispersive X-ray spectroscopy for elemental mapping and quantification. no
ChemicalSubstance A MaterialEntity of constant composition, composed of chemical entities of the same type or of different types. no
FixedBedReactor Fixed bed reactor — a tubular reactor packed with a stationary catalyst bed.
The most common reactor type in heterogeneous catalysis testing.		 no
Reaction An EvaluatedActivity representing the catalytic reaction being studied.

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 carried_out_by as a ReactorDesignType (Device).
Reactants are linked via had_input_entity. The type of catalytic reaction
(e.g. ammonia synthesis, CO oxidation) is expressed via rdf_type using a
voc4cat or ChemO term.		 yes
MaterialSample A Sample that was derived from a previous MaterialSample or some other kind of MaterialEntity. no
ChemicalReaction A process that leads to the transformation of one set of chemical substances to another. 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
ReactorDesignType Abstract Device representing the type of reactor used in a catalytic experiment.
Concrete subclasses specify the reactor geometry and operating mode.
Linked from Reaction via carried_out_by.		 no
GrainBoundaries Grain boundary structure and energetics from atomistic simulation.
Relevant for understanding polycrystalline catalyst behaviour,
sintering, and charge/defect segregation.		 no
DynamicLightScattering Dynamic light scattering for hydrodynamic particle size distribution in suspension. no
Pressure no
SonochemicalSynthesis Catalyst preparation using ultrasonic irradiation to drive chemical
reactions via acoustic cavitation.		 no
ElasticConstants Elastic mechanical properties of a material derived from the elastic tensor,
including bulk modulus, shear modulus, and Young's modulus.		 no
PHValue no
ScanningElectronMicroscopy SEM for surface morphology and particle size/shape imaging. no

Properties

Identifier and Mapping Information

Schema Source

  • from schema: https://w3id.org/nfdi4cat/coremeta4cat

Mappings

Mapping Type Mapped Value
self rdf:type
native coremeta4cat:rdf_type

LinkML Source

name: rdf_type
description: The slot to specify the ontology class that is instantiated by an entity.
in_subset:
- domain_agnostic_core
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: rdf:type
alias: rdf_type
domain_of:
- ClassifierMixin
range: DefinedTerm
recommended: true
inlined: true