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Slot: type

This slot is described in more detail within the class in which it is used.

URI: dcterms:type Alias: type

Applicable Classes

Name Description Modifies Slot
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
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
AnalysisSourceData Information that was evaluated within a DataAnalysis. no
MaterialEntity A material is an Entity that has some portion of matter as proper part. no
Microreactor Microreactor — a miniaturised flow reactor with characteristic dimensions
in the sub-millimetre range, enabling precise thermal control and rapid
screening.		 no
XPS X-ray photoelectron spectroscopy for surface elemental and chemical state analysis. no
PhotoluminescenceSpectroscopy Photoluminescence spectroscopy for defect and charge carrier characterization. no
FluidizedBedReactor Fluidized bed reactor — a reactor in which the catalyst particles are
suspended in an upward-flowing gas or liquid stream.		 no
Device A material instrument that is designed to perform a function primarily by means of its mechanical or electrical nature. no
Reagent A ChemicalSubstance that is consumed or transformed in a ChemicalReaction. no
Volume A measure of regions in three-dimensional space. no
Autoclave Autoclave reactor — a sealed pressure vessel for batch reactions at
elevated temperature and/or pressure.		 no
CSTR Continuous stirred tank reactor (CSTR) — a well-mixed, continuous-flow
reactor operating at steady state.		 no
QuantitativeAttribute A quantifiable piece of information that is attributed to an Entity, Activity or AgenticEntity. no
Temperature A physical quantity that quantitatively expresses the attribute of hotness or coldness. 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
GCMS Gas chromatography-mass spectrometry for volatile compound identification and quantification. no
ElasticConstants Elastic mechanical properties of a material derived from the elastic tensor,
including bulk modulus, shear modulus, and Young's modulus.		 no
Concentration A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture. 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
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
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
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
EnergyQuantity A quantitative measure of energy (eV, keV, kJ/mol, etc.). 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
Software An instrument composed of a series of instructions that can be interpreted by or directly executed by a computer. no
Atom An Entity constituting the smallest component of a chemical element having the chemical properties of the element. no
SMILES A structure descriptor that denotes a molecular structure as a graph and conforms to the SMILES format specification. no
DepositionPrecipitation Catalyst preparation by deposition-precipitation: the active phase
is precipitated directly onto the support surface.		 no
SonochemicalSynthesis Catalyst preparation using ultrasonic irradiation to drive chemical
reactions via acoustic cavitation.		 no
UVVisSpectroscopy UV-Vis spectroscopy for electronic transitions, band gap, and concentration determination. no
VolumeFlowRate Volume of fluid passing a given point per unit time. no
PlasmaAssisted Catalyst preparation using plasma treatment to modify surface
properties or deposit active components.		 no
Reactor A reactor is a container for controlling a biological or chemical reaction or process. no
DataGeneratingActivity An Activity (process) that has the objective to produce information (in form of a dataset) about another Activity or Entity. no
Solvothermal Catalyst preparation under elevated temperature and pressure in a
sealed vessel using a non-aqueous solvent.		 no
LicenseDocument See DCAT-AP specs:LicenseDocument yes
Impregnation Catalyst preparation by impregnation: a solution of the active phase
precursor is brought into contact with the support material.		 no
Entity A physical, digital, conceptual, or other kind of thing with some fixed aspects; entities may be real or imaginary. no
PowerQuantity Rate of energy transfer per unit time (e.g. laser power in mW). no
DynamicLightScattering Dynamic light scattering for hydrodynamic particle size distribution in suspension. no
MaterialSample A Sample that was derived from a previous MaterialSample or some other kind of MaterialEntity. 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
PhotoluminescenceLifetime Time-resolved photoluminescence for charge carrier lifetime and recombination dynamics. no
ConductivityMeasurement Electrical conductivity measurement for ionic and electronic transport characterization. no
Laboratory A facility that provides controlled conditions in which scientific or technological research, experiments, and measurement may be performed. no
StartingMaterial A ChemicalSubstance with that has a starting material role in a synthesis. no
DissolvingSubstance A liquid ChemicalSubstance that dissolves or that is capable of dissolving a ChemicalSubstance. no
CatalyticReaction 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 Reactor (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.		 no
Ferroelectrics Ferroelectric properties computed from DFT, including spontaneous
polarization, switching barrier, and coercive field. Relevant for
ferroelectric-photocatalyst design.		 no
MolarMass A Mass (physical quality) that quantifies the mass of a homogeneous ChemicalSubstance containing 6.02 x 10^23 atoms or molecules. 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
DRIFTS Diffuse reflectance infrared Fourier transform spectroscopy for in-situ
surface species identification under reactive gas conditions.		 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
ElectricPotential A quantitative measure of electric potential difference or voltage. no
MolarEquivalent A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. no
Duration A quantitative measure of elapsed time (duration of a process step). no
Agent See DCAT-AP specs:Agent yes
VesselType A qualitative descriptor of the type of reaction or synthesis vessel
used (e.g. "autoclave", "round-bottom flask", "Schlenk tube").		 no
Precursor A MaterialSample that serves as input material in a catalyst Synthesis.
Precursors are consumed or transformed during the preparation process.		 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
ICPAES Inductively coupled plasma atomic emission spectroscopy for bulk elemental composition. no
PlaneAngle A quantitative measure of a plane angle (e.g. scattering angle in degrees). no
ChemicalReactor Abstract Device subclass representing a catalytic reactor vessel.

Reactor is more specific than the general Device (AgenticEntity): it restricts
carried_out_by on Reaction to dedicated reactor equipment. This semantic
distinction separates analytical instruments (Device) from reaction vessels
(Reactor) in the carried_out_by relationship.

Concrete subclasses (FixedBedReactor, CSTR, PlugFlowReactor, …) specify
reactor geometry and operating mode.
Linked from Reaction via carried_out_by (restricted to range: Reactor).		 no
PercentageOfTotal A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. no
PHValue no
AngularVelocity Rate of rotational motion, typically expressed in revolutions per minute. 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
CombustionSynthesis Catalyst preparation by combustion of a fuel/oxidizer mixture,
producing metal oxide catalysts in a single rapid step.		 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
Dataset A collection of data, published or curated by a single agent, and available for access or download in one or more representations. yes
EDX Energy-dispersive X-ray spectroscopy for elemental mapping and quantification. no
MolecularSynthesis Catalyst preparation by molecular (organometallic or coordination)
chemistry routes, including crystallisation and purification steps.		 no
Sublimation Catalyst preparation by sublimation: a solid precursor is vaporised
and deposited onto a substrate without passing through a liquid phase.		 no
FixedBedReactor Fixed bed reactor — a tubular reactor packed with a stationary catalyst bed.
The most common reactor type in heterogeneous catalysis testing.		 no
PolymerSample A SubstanceSample derived from a Polymer. no
SubstanceSample A MaterialSample derived from a chemical substance that is of interest in an analytical procedure. 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
DataAnalysis An Activity that evaluates the data produced by another Activity. no
RamanSpectroscopy Raman spectroscopy for vibrational and structural characterization. no
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
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
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
TPR Temperature-programmed reduction for reducibility and metal-support interaction characterization. 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
Catalyst A ChemicalSubstance or MaterialEntity that initiates or accelerates a ChemicalReaction without itself being affected. no
Piezoelectricity Piezoelectric response of a non-centrosymmetric material, described by the
piezoelectric tensor. Relevant for piezocatalysis applications.		 no
Atmosphere A qualitative descriptor of the gaseous environment or atmospheric
conditions during a process (e.g. "air", "N2", "5% H2/Ar").		 no
GrainBoundaries Grain boundary structure and energetics from atomistic simulation.
Relevant for understanding polycrystalline catalyst behaviour,
sintering, and charge/defect segregation.		 no
CalcinationGaseousEnvironment The specific gaseous environment maintained during a calcination step
(e.g. "air", "N2", "10% O2/N2").		 no
MicrowaveAssisted Catalyst preparation using microwave irradiation to rapidly and
uniformly heat the reaction mixture.		 no
Density A measure of the mass per unit volume of a substance. no
HighPerformanceLiquidChromatographyMassSpectrometry High-performance liquid chromatography-mass spectrometry for compound identification and quantification. no
ElementalAnalysis Combustion elemental analysis (CHNS/O) for carbon, hydrogen, nitrogen, sulfur content. no
FlameSprayPyrolysis Catalyst preparation by flame spray pyrolysis (FSP): a liquid precursor
solution is atomised and combusted in a flame to produce nanoparticles.		 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
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
LengthQuantity A quantitative measure of length or spatial dimension (nm, mm, cm). no
AgenticEntity An entity that is somehow responsible for an Activity to take place. no
Mass The strength of a body's gravitational attraction to other bodies. no
DielectricTensors Dielectric tensor computed from density functional perturbation theory (DFPT).
Characterises the optical and static dielectric response of a material.		 no
HeatingProcedure A qualitative descriptor of the thermal programme or heating procedure
applied (e.g. "isothermal", "ramp 5 °C/min to 500 °C, dwell 2 h").		 no
EvaluatedEntity An Entity that is being evaluated in a DataGeneratingActivity. no
ScanningElectronMicroscopy SEM for surface morphology and particle size/shape imaging. 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
PhononDispersion Phonon dispersion relations computed from interatomic force constants,
providing access to vibrational frequencies, thermodynamic quantities,
and dynamical stability (imaginary modes).		 no
ExsolutionSynthesis Catalyst preparation by exsolution: metal nanoparticles are grown on
a perovskite oxide surface by reduction/oxidation cycling.		 no
AmountOfSubstance The total amount of substance used in a ChemicalReaction. 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
SlurryReactor Slurry reactor — a three-phase reactor in which catalyst particles are
suspended in a liquid phase through which gas is bubbled.		 no
BET Brunauer-Emmett-Teller analysis for specific surface area and pore size distribution. 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
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
SizeExclusionChromatography Size exclusion chromatography for molecular weight distribution determination. no
SingleCrystalXRD Single crystal X-ray diffraction for structure determination. no
PlugFlowReactor Plug flow reactor (PFR) — a tubular reactor in which reactant composition
varies along the axis with no axial mixing.		 no
EvaluatedActivity An activity or process that is being evaluated in a DataGeneratingActivity. 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
MassToChargeRatio Ratio of mass to electric charge (m/z) in mass spectrometry. no
OperationMode A qualitative descriptor of the operation mode of an instrument or
process (e.g. "transmission", "reflection", "AC", "DC", "full-scan").		 no
ClassifierMixin A mixin with which an entity of this schema can be classified via an additional rdf:type or dcterms:type assertion. yes
QuantitativeRange A quantitative property expressed as a range between a lower and upper bound,
sharing a common unit. Used where an experiment operates over a range of
conditions (e.g. a temperature sweep, a feed concentration window).

Aligned to qudt:Quantity (as in the DCAT-AP-PLUS QuantitativeAttribute pattern)
but with min_value / max_value instead of a single value to represent an
interval rather than a point value. Provide the shared unit as a QUDT DefinedTerm.		 no
CoPrecipitation Catalyst preparation by co-precipitation: precursor salts are
simultaneously precipitated from solution by a precipitating agent.		 no
QualitativeAttribute A piece of information that is attributed to an Entity, Activity or AgenticEntity. no
SamplePretreatment A qualitative descriptor of the pre-treatment applied to a sample
before a process or measurement (e.g. "reduction at 300 °C", "outgassing").		 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
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
Thermogravimetry Thermogravimetric analysis (TGA/DTG) for mass loss, decomposition, and oxidation state characterization. no
Pressure no
InfraredSpectroscopy Infrared spectroscopy (FTIR/ATR) for functional group and surface species identification. no
CyclicVoltammetry Cyclic voltammetry for electrochemical activity, redox potential, and capacitance characterization. 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
SolGel Catalyst preparation by the sol-gel process: hydrolysis and condensation
of precursor molecules to form a colloidal network (gel).		 no
TransmissionElectronMicroscopy TEM for atomic-resolution imaging and diffraction of catalyst particles. no
MechanochemicalSynthesis Catalyst preparation by mechanical milling or grinding, optionally
combined with thermal treatment.		 no
PowderXRD Powder X-ray diffraction for phase identification and structural analysis. 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
ChemicalProduct A chemical substance that is produced by a ChemicalReaction. no
ElectroSprayIonizationMassSpectrometry Electrospray ionisation mass spectrometry for molecular mass and identity determination. no
Surrounding The surrounding in which the dataset creating activity took place (e.g. a lab). no
ElectrochemicalReactor Electrochemical reactor used in electrocatalytic experiments, including
H-cells, flow cells, and membrane electrode assemblies.		 no
HeatingRate Rate of temperature change per unit time during a thermal ramp. 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
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
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
Activity See DCAT-AP specs:Activity no
InChi A structure descriptor which conforms to the InChI format specification. 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
Wavenumber Reciprocal of wavelength; number of wave cycles per unit length (cm^-1). no
InChIKey no

Properties

Identifier and Mapping Information

Schema Source

Mappings

Mapping Type Mapped Value
self dcterms:type
native coremeta4cat:type

LinkML Source

name: type
description: This slot is described in more detail within the class in which it is
  used.
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: dcterms:type
alias: type
domain_of:
- Agent
- ClassifierMixin
- Dataset
- LicenseDocument
range: string