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Slot: title

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

URI: dcterms:title Alias: title

Applicable Classes

Name Description Modifies Slot
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
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
EvaluatedEntity An Entity that is being evaluated in a DataGeneratingActivity. yes
DissolvingSubstance A liquid ChemicalSubstance that dissolves or that is capable of dissolving a ChemicalSubstance. no
PeriodOfTime See DCAT-AP specs:PeriodOfTime no
DielectricTensors Dielectric tensor computed from density functional perturbation theory (DFPT).
Characterises the optical and static dielectric response of a material.		 no
UVVisSpectroscopy UV-Vis spectroscopy for electronic transitions, band gap, and concentration determination. no
GCMS Gas chromatography-mass spectrometry for volatile compound identification and quantification. no
Catalyst A ChemicalSubstance or MaterialEntity that initiates or accelerates a ChemicalReaction without itself being affected. no
Microreactor Microreactor — a miniaturised flow reactor with characteristic dimensions
in the sub-millimetre range, enabling precise thermal control and rapid
screening.		 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
InChIKey no
ProvenanceStatement See DCAT-AP specs:ProvenanceStatement 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
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
DataGeneratingActivity An Activity (process) that has the objective to produce information (in form of a dataset) about another Activity or Entity. no
DRIFTS Diffuse reflectance infrared Fourier transform spectroscopy for in-situ
surface species identification under reactive gas conditions.		 no
AnalysisSourceData Information that was evaluated within a DataAnalysis. 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
Pressure 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
InfraredSpectroscopy Infrared spectroscopy (FTIR/ATR) for functional group and surface species identification. no
Atom An Entity constituting the smallest component of a chemical element having the chemical properties of the element. no
Ferroelectrics Ferroelectric properties computed from DFT, including spontaneous
polarization, switching barrier, and coercive field. Relevant for
ferroelectric-photocatalyst design.		 no
Device A material instrument that is designed to perform a function primarily by means of its mechanical or electrical nature. 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
SlurryReactor Slurry reactor — a three-phase reactor in which catalyst particles are
suspended in a liquid phase through which gas is bubbled.		 no
MediaTypeOrExtent See DCAT-AP specs:MediaTypeOrExtent 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
Impregnation Catalyst preparation by impregnation: a solution of the active phase
precursor is brought into contact with the support material.		 no
LinguisticSystem See DCAT-AP specs:LinguisticSystem no
CombustionSynthesis Catalyst preparation by combustion of a fuel/oxidizer mixture,
producing metal oxide catalysts in a single rapid step.		 no
Document See DCAT-AP specs:Document no
Geometry See DCAT-AP specs:Geometry no
Thermogravimetry Thermogravimetric analysis (TGA/DTG) for mass loss, decomposition, and oxidation state characterization. no
FixedBedReactor Fixed bed reactor — a tubular reactor packed with a stationary catalyst bed.
The most common reactor type in heterogeneous catalysis testing.		 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
SingleCrystalXRD Single crystal X-ray diffraction for structure determination. no
PhotoluminescenceSpectroscopy Photoluminescence spectroscopy for defect and charge carrier characterization. no
SupportiveEntity The supportive entities are supporting the main entities in the Application Profile. They are included in the Application Profile because they form the range of properties. no
ChemicalProduct A chemical substance that is produced by a ChemicalReaction. no
Any This abstract class is needed to create the union of Dataset, DatasetSeries, Catalogue and DataService for the range of the slot primary_topic. 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
PercentageOfTotal A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. no
Role See DCAT-AP specs:Role no
Precursor A MaterialSample that serves as input material in a catalyst Synthesis.
Precursors are consumed or transformed during the preparation process.		 no
SolGel Catalyst preparation by the sol-gel process: hydrolysis and condensation
of precursor molecules to form a colloidal network (gel).		 no
ElectroSprayIonizationMassSpectrometry Electrospray ionisation mass spectrometry for molecular mass and identity determination. no
DataService See DCAT-AP specs:DataService yes
SizeExclusionChromatography Size exclusion chromatography for molecular weight distribution determination. no
PolymerSample A SubstanceSample derived from a Polymer. no
ICPAES Inductively coupled plasma atomic emission spectroscopy for bulk elemental composition. 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
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
HighPerformanceLiquidChromatographyMassSpectrometry High-performance liquid chromatography-mass spectrometry for compound identification and quantification. no
SonochemicalSynthesis Catalyst preparation using ultrasonic irradiation to drive chemical
reactions via acoustic cavitation.		 no
EDX Energy-dispersive X-ray spectroscopy for elemental mapping and quantification. no
Catalogue See DCAT-AP specs:Catalogue yes
Density A measure of the mass per unit volume of a substance. no
TransmissionElectronMicroscopy TEM for atomic-resolution imaging and diffraction of catalyst particles. no
QuantitativeAttribute A quantifiable piece of information that is attributed to an Entity, Activity or AgenticEntity. no
ElectrochemicalReactor Electrochemical reactor used in electrocatalytic experiments, including
H-cells, flow cells, and membrane electrode assemblies.		 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
AgenticEntity An entity that is somehow responsible for an Activity to take place. 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
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
MediaType See DCAT-AP specs:MediaType no
MaterialEntity A material is an Entity that has some portion of matter as proper part. no
Frequency See DCAT-AP specs:Frequency no
PowderXRD Powder X-ray diffraction for phase identification and structural analysis. no
MaterialSample A Sample that was derived from a previous MaterialSample or some other kind of MaterialEntity. no
FlameSprayPyrolysis Catalyst preparation by flame spray pyrolysis (FSP): a liquid precursor
solution is atomised and combusted in a flame to produce nanoparticles.		 no
CyclicVoltammetry Cyclic voltammetry for electrochemical activity, redox potential, and capacitance characterization. no
DatasetSeries See DCAT-AP specs:DatasetSeries yes
MolarEquivalent A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. no
XRayAbsorptionSpectroscopy X-ray absorption spectroscopy (XAS/XANES/EXAFS) for electronic and local structure analysis. 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
Standard See DCAT-AP specs:Standard no
XPS X-ray photoelectron spectroscopy for surface elemental and chemical state analysis. no
Mass The strength of a body's gravitational attraction to other bodies. 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
Reactor A reactor is a container for controlling a biological or chemical reaction or process. no
QualitativeAttribute A piece of information that is attributed to an Entity, Activity or AgenticEntity. no
DataAnalysis An Activity that evaluates the data produced by another Activity. 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
ElementalAnalysis Combustion elemental analysis (CHNS/O) for carbon, hydrogen, nitrogen, sulfur content. no
Distribution See DCAT-AP specs:Distribution yes
EvaluatedActivity An activity or process that is being evaluated in a DataGeneratingActivity. no
Resource See DCAT-AP specs:Resource no
Volume A measure of regions in three-dimensional space. no
SMILES A structure descriptor that denotes a molecular structure as a graph and conforms to the SMILES format specification. no
Policy See DCAT-AP specs:Policy no
Attribution See DCAT-AP specs:Attribution no
Concentration A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture. no
MolarMass A Mass (physical quality) that quantifies the mass of a homogeneous ChemicalSubstance containing 6.02 x 10^23 atoms or molecules. no
PHValue 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
ExsolutionSynthesis Catalyst preparation by exsolution: metal nanoparticles are grown on
a perovskite oxide surface by reduction/oxidation cycling.		 no
Software An instrument composed of a series of instructions that can be interpreted by or directly executed by a computer. 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
InChi A structure descriptor which conforms to the InChI format specification. no
GrainBoundaries Grain boundary structure and energetics from atomistic simulation.
Relevant for understanding polycrystalline catalyst behaviour,
sintering, and charge/defect segregation.		 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
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.		 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
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
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. yes
PhononDispersion Phonon dispersion relations computed from interatomic force constants,
providing access to vibrational frequencies, thermodynamic quantities,
and dynamical stability (imaginary modes).		 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
DepositionPrecipitation Catalyst preparation by deposition-precipitation: the active phase
is precipitated directly onto the support surface.		 no
Reagent A ChemicalSubstance that is consumed or transformed in a ChemicalReaction. no
LegalResource See DCAT-AP specs:LegalResource 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
CoPrecipitation Catalyst preparation by co-precipitation: precursor salts are
simultaneously precipitated from solution by a precipitating agent.		 no
ElasticConstants Elastic mechanical properties of a material derived from the elastic tensor,
including bulk modulus, shear modulus, and Young's modulus.		 no
Autoclave Autoclave reactor — a sealed pressure vessel for batch reactions at
elevated temperature and/or pressure.		 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
MicrowaveAssisted Catalyst preparation using microwave irradiation to rapidly and
uniformly heat the reaction mixture.		 no
PlugFlowReactor Plug flow reactor (PFR) — a tubular reactor in which reactant composition
varies along the axis with no axial mixing.		 no
Temperature A physical quantity that quantitatively expresses the attribute of hotness or coldness. no
PlasmaAssisted Catalyst preparation using plasma treatment to modify surface
properties or deposit active components.		 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
CatalogueRecord See DCAT-AP specs:CatalogueRecord yes
SubstanceSample A MaterialSample derived from a chemical substance that is of interest in an analytical procedure. no
BET Brunauer-Emmett-Teller analysis for specific surface area and pore size distribution. 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
Entity A physical, digital, conceptual, or other kind of thing with some fixed aspects; entities may be real or imaginary. yes
MolecularSynthesis Catalyst preparation by molecular (organometallic or coordination)
chemistry routes, including crystallisation and purification steps.		 no
Identifier See DCAT-AP specs:Identifier no
TPR Temperature-programmed reduction for reducibility and metal-support interaction characterization. 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
Activity See DCAT-AP specs:Activity yes
Concept See DCAT-AP specs:Concept no
Piezoelectricity Piezoelectric response of a non-centrosymmetric material, described by the
piezoelectric tensor. Relevant for piezocatalysis applications.		 no
RightsStatement See DCAT-AP specs:RightsStatement no
Solvothermal Catalyst preparation under elevated temperature and pressure in a
sealed vessel using a non-aqueous solvent.		 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
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
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
TimeInstant See DCAT-AP specs:TimeInstant no
AmountOfSubstance The total amount of substance used in a ChemicalReaction. no
ScanningElectronMicroscopy SEM for surface morphology and particle size/shape imaging. no
TPO Temperature-programmed oxidation for coke quantification and reoxidation characterization. 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
MechanochemicalSynthesis Catalyst preparation by mechanical milling or grinding, optionally
combined with thermal treatment.		 no
PhotoluminescenceLifetime Time-resolved photoluminescence for charge carrier lifetime and recombination dynamics. no
ConceptScheme See DCAT-AP specs:ConceptScheme yes
RamanSpectroscopy Raman spectroscopy for vibrational and structural characterization. no
FluidizedBedReactor Fluidized bed reactor — a reactor in which the catalyst particles are
suspended in an upward-flowing gas or liquid stream.		 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
ChecksumAlgorithm See DCAT-AP specs:ChecksumAlgorithm no
ConductivityMeasurement Electrical conductivity measurement for ionic and electronic transport characterization. no
LicenseDocument See DCAT-AP specs:LicenseDocument no
Sublimation Catalyst preparation by sublimation: a solid precursor is vaporised
and deposited onto a substrate without passing through a liquid phase.		 no
CSTR Continuous stirred tank reactor (CSTR) — a well-mixed, continuous-flow
reactor operating at steady state.		 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
DynamicLightScattering Dynamic light scattering for hydrodynamic particle size distribution in suspension. no
Surrounding The surrounding in which the dataset creating activity took place (e.g. a lab). no

Properties

Identifier and Mapping Information

Schema Source

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

Mappings

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

LinkML Source

name: title
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:title
alias: title
domain_of:
- Activity
- AgenticEntity
- Any
- Attribution
- Catalogue
- CatalogueRecord
- ChecksumAlgorithm
- Concept
- ConceptScheme
- DataService
- Dataset
- DatasetSeries
- DefinedTerm
- Distribution
- Document
- Entity
- Frequency
- Geometry
- Identifier
- LegalResource
- LicenseDocument
- LinguisticSystem
- MediaType
- MediaTypeOrExtent
- PeriodOfTime
- Plan
- Policy
- ProvenanceStatement
- QualitativeAttribute
- QuantitativeAttribute
- Resource
- RightsStatement
- Role
- Standard
- SupportiveEntity
- Surrounding
- TimeInstant
range: string