CoreMeta4cat Metadata Reference Model

The CoreMeta4Cat describes the minimum information which must be reported with research data concerning the field of catalysis. This guideline helps to handle and standardize data based on the FAIR principle (Findable, Accessible, Interoperable, Reusable).

Architecture

CoreMeta4Cat follows the DCAT-AP-PLUS design patterns (see design-patterns.md):

• The entry point is the dcat:Dataset, extended here as CatalysisDataset. The catalysis research field is expressed via rdf_type (ClassifierMixin, Pattern 3) using voc4cat terms — analogous to how NMRSpectroscopy uses rdf_type: CHMO:0000613 to classify the measurement type.

• The four CoreMeta4Cat pillars are modelled as DCAT-AP-PLUS Activity subclasses, following the same pattern as NMRSpectroscopy (is_a: DataGeneratingActivity):

  Synthesis --> is_a: DataGeneratingActivity Produces a catalyst (MaterialSample) as had_output_entity. The PreparationMethod (protocol) is linked via realized_plan.

  Characterization --> is_a: DataGeneratingActivity Produces measurement data about a catalyst or reaction. The catalyst/sample is the evaluated_entity. The CharacterizationTechnique is linked via realized_plan.

  Reaction --> is_a: EvaluatedActivity The catalytic process being studied, NOT a data-generating activity itself. Characterization datasets are about this. Analogous to the reaction being observed in a reaction monitoring dataset.

  Simulation --> is_a: DataGeneratingActivity Generates computational data about a catalyst or reaction. The SimulationMethod (protocol) is linked via realized_plan. The simulation software is carried_out_by: Software.

• Catalyst samples and precursor materials are modelled as MaterialSample (from material_entities_ap), which is an EvaluatedEntity.

• Reactors and instruments are modelled as Device (from dcat_ap_plus), which is an AgenticEntity carried_out_by the relevant Activity.

• PreparationMethod, CharacterizationTechnique, and SimulationMethod are modelled as Plan (from dcat_ap_plus), the protocol realized by the Activity.

This file is the top-level aggregator. It imports coremeta4cat_common (shared slots and enums) and the four subprofile modules.

Full import hierarchy: coremeta4cat.yaml (this file — aggregator + CatalysisDataset entry point) +-- coremeta4cat_common.yaml (shared slots, enums) +-- chem_dcat_ap (SubstanceSample, ChemicalSubstance, …) +-- chemical_reaction_ap +-- chemical_entities_ap +-- material_entities_ap +-- dcat_ap_plus (DCAT-AP-PLUS base) +-- coremeta4cat_synthesis_ap (Step 3 — Synthesis, PreparationMethod, mixins) +-- coremeta4cat_characterization_ap (Step 4 — Characterization, 24 techniques, mixins) +-- coremeta4cat_reaction_ap (Step 5 — Reaction, 8 ReactorDesignTypes) +-- coremeta4cat_simulation_ap (Step 6 — Simulation, 4 methods, 12 properties, mixins)

URI: https://w3id.org/nfdi4cat/coremeta4cat

Name: coremeta4cat-metadata

Classes

Class	Description
Activity	See DCAT-AP specs:Activity
ChemicalReaction	A process that leads to the transformation of one set of chemical substances to another.
DataGeneratingActivity	An Activity (process) that has the objective to produce information (in form of a dataset) about another Activity or Entity.
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.
DataAnalysis	An Activity that evaluates the data produced by another Activity.
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.
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.
EvaluatedActivity	An activity or process that is being evaluated in a DataGeneratingActivity.
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.
Agent	See DCAT-AP specs:Agent
AgenticEntity	An entity that is somehow responsible for an Activity to take place.
Catalyst	A ChemicalSubstance or MaterialEntity that initiates or accelerates a ChemicalReaction without itself being affected.
Device	A material instrument that is designed to perform a function primarily by means of its mechanical or electrical nature.
Reactor	A reactor is a container for controlling a biological or chemical reaction or process.
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.
Autoclave	Autoclave reactor — a sealed pressure vessel for batch reactions at elevated temperature and/or pressure.
CSTR	Continuous stirred tank reactor (CSTR) — a well-mixed, continuous-flow reactor operating at steady state.
ElectrochemicalReactor	Electrochemical reactor used in electrocatalytic experiments, including H-cells, flow cells, and membrane electrode assemblies.
FixedBedReactor	Fixed bed reactor — a tubular reactor packed with a stationary catalyst bed. The most common reactor type in heterogeneous catalysis testing.
FluidizedBedReactor	Fluidized bed reactor — a reactor in which the catalyst particles are suspended in an upward-flowing gas or liquid stream.
Microreactor	Microreactor — a miniaturised flow reactor with characteristic dimensions in the sub-millimetre range, enabling precise thermal control and rapid screening.
PlugFlowReactor	Plug flow reactor (PFR) — a tubular reactor in which reactant composition varies along the axis with no axial mixing.
SlurryReactor	Slurry reactor — a three-phase reactor in which catalyst particles are suspended in a liquid phase through which gas is bubbled.
DissolvingSubstance	A liquid ChemicalSubstance that dissolves or that is capable of dissolving a ChemicalSubstance.
Software	An instrument composed of a series of instructions that can be interpreted by or directly executed by a computer.
Any	This abstract class is needed to create the union of Dataset, DatasetSeries, Catalogue and DataService for the range of the slot primary_topic.
CalcinationMixin	Mixin providing calcination step parameters. Used by preparation methods that include a thermal calcination step (Impregnation, CoPrecipitation, DepositionPrecipitation, SonochemicalSynthesis, ExsolutionSynthesis).
Catalogue	See DCAT-AP specs:Catalogue
CatalogueRecord	See DCAT-AP specs:CatalogueRecord
Checksum	See DCAT-AP specs:Checksum
ChromatographyMixin	Mixin providing chromatographic separation parameters shared by separation techniques (GCMS, SizeExclusionChromatography, HPLC_MS).
ClassifierMixin	A mixin with which an entity of this schema can be classified via an additional rdf:type or dcterms:type assertion.
DataService	See DCAT-AP specs:DataService
Dataset	A collection of data, published or curated by a single agent, and available for access or download in one or more representations.
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.
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.
DatasetSeries	See DCAT-AP specs:DatasetSeries
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.
DFTSettingsMixin	Mixin providing plane-wave DFT numerical settings shared by CalculatedProperty subclasses that are computed with periodic DFT (DielectricTensors, EquationsOfState, ElectronicStructure, BandGap).
Distribution	See DCAT-AP specs:Distribution
DryingMixin	Mixin providing drying step parameters. Used by preparation methods that include a drying step after synthesis or precipitation (Impregnation, CoPrecipitation, DepositionPrecipitation, SonochemicalSynthesis, MolecularSynthesis).
ElectrochemistryMixin	Mixin providing electrochemical cell parameters shared by electrochemical characterization techniques (CyclicVoltammetry, ConductivityMeasurement).
ElectronMicroscopyMixin	Mixin providing electron gun and image parameters shared by electron microscopy techniques (TransmissionElectronMicroscopy, ScanningElectronMicroscopy).
EnergyRangeMixin	Mixin providing energy scan range slots, shared by X-ray spectroscopy techniques that scan over an energy range (XRayAbsorptionSpectroscopy, XPS).
Entity	A physical, digital, conceptual, or other kind of thing with some fixed aspects; entities may be real or imaginary.
EvaluatedEntity	An Entity that is being evaluated in a DataGeneratingActivity.
AnalysisSourceData	Information that was evaluated within a DataAnalysis.
MaterialSample	A Sample that was derived from a previous MaterialSample or some other kind of MaterialEntity.
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.
Precursor	A MaterialSample that serves as input material in a catalyst Synthesis. Precursors are consumed or transformed during the preparation process.
SubstanceSample	A MaterialSample derived from a ChemicalSubstance that is of interest in an analytical procedure.
PolymerSample	A SubstanceSample derived from a Polymer.
MaterialEntity	A material is an Entity that has some portion of matter as proper part.
ChemicalEntity	Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity.
Atom	A MaterialEntity constituting the smallest component of an element having the chemical properties of the element.
ChemicalSubstance	A MaterialEntity of constant composition, composed of chemical entities of the same type or of different types.
ChemicalProduct	A chemical substance that is produced by a ChemicalReaction.
Polymer	A ChemicalSubstance that is composed of macromolecules of different kinds and which may be differentiated by composition, length, degree of branching etc..
Reagent	A ChemicalSubstance that is consumed or transformed in a ChemicalReaction.
StartingMaterial	A ChemicalSubstance with that has a starting material role in a synthesis.
Kind	See DCAT-AP specs:Kind
Location	See DCAT-AP specs:Location
MassRangeMixin	Mixin providing mass-to-charge scan range slots shared by mass spectrometry techniques (GCMS, ESI_MS).
MaterialDescriptorMixin	Mixin providing material identity slots shared by CalculatedProperty subclasses that target a specific material composition and crystal structure (DielectricTensors, PhononDispersion, EquationsOfState, AqueousStability, GrainBoundaries, ElectronicStructure, Ferroelectrics, BandGap).
Materialistic	A LinkML mixin used to pass down properties common to all material entities. It is needed for example to have MaterialSample have the same properties as MaterialEntity, although it is defined as a subclass of EvaluatedEntity.
PhotoluminescenceMixin	Mixin providing optical excitation/emission parameters shared by photoluminescence techniques (PhotoluminescenceSpectroscopy, PhotoluminescenceLifetime).
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.
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.
BET	Brunauer-Emmett-Teller analysis for specific surface area and pore size distribution.
ConductivityMeasurement	Electrical conductivity measurement for ionic and electronic transport characterization.
CyclicVoltammetry	Cyclic voltammetry for electrochemical activity, redox potential, and capacitance characterization.
DRIFTS	Diffuse reflectance infrared Fourier transform spectroscopy for in-situ surface species identification under reactive gas conditions.
DynamicLightScattering	Dynamic light scattering for hydrodynamic particle size distribution in suspension.
EDX	Energy-dispersive X-ray spectroscopy for elemental mapping and quantification.
ElectroSprayIonizationMassSpectrometry	Electrospray ionisation mass spectrometry for molecular mass and identity determination.
ElementalAnalysis	Combustion elemental analysis (CHNS/O) for carbon, hydrogen, nitrogen, sulfur content.
GCMS	Gas chromatography-mass spectrometry for volatile compound identification and quantification.
HighPerformanceLiquidChromatographyMassSpectrometry	High-performance liquid chromatography-mass spectrometry for compound identification and quantification.
ICPAES	Inductively coupled plasma atomic emission spectroscopy for bulk elemental composition.
InfraredSpectroscopy	Infrared spectroscopy (FTIR/ATR) for functional group and surface species identification.
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.
PhotoluminescenceLifetime	Time-resolved photoluminescence for charge carrier lifetime and recombination dynamics.
PhotoluminescenceSpectroscopy	Photoluminescence spectroscopy for defect and charge carrier characterization.
PowderXRD	Powder X-ray diffraction for phase identification and structural analysis.
RamanSpectroscopy	Raman spectroscopy for vibrational and structural characterization.
ScanningElectronMicroscopy	SEM for surface morphology and particle size/shape imaging.
SingleCrystalXRD	Single crystal X-ray diffraction for structure determination.
SizeExclusionChromatography	Size exclusion chromatography for molecular weight distribution determination.
Thermogravimetry	Thermogravimetric analysis (TGA/DTG) for mass loss, decomposition, and oxidation state characterization.
TPO	Temperature-programmed oxidation for coke quantification and reoxidation characterization.
TPR	Temperature-programmed reduction for reducibility and metal-support interaction characterization.
TransmissionElectronMicroscopy	TEM for atomic-resolution imaging and diffraction of catalyst particles.
UVVisSpectroscopy	UV-Vis spectroscopy for electronic transitions, band gap, and concentration determination.
XPS	X-ray photoelectron spectroscopy for surface elemental and chemical state analysis.
XRayAbsorptionSpectroscopy	X-ray absorption spectroscopy (XAS/XANES/EXAFS) for electronic and local structure analysis.
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).
AtomicLayerDeposition	Catalyst preparation by atomic layer deposition (ALD): sequential self-limiting surface reactions deposit a conformal thin film of active phase onto a substrate.
CombustionSynthesis	Catalyst preparation by combustion of a fuel/oxidizer mixture, producing metal oxide catalysts in a single rapid step.
CoPrecipitation	Catalyst preparation by co-precipitation: precursor salts are simultaneously precipitated from solution by a precipitating agent.
DepositionPrecipitation	Catalyst preparation by deposition-precipitation: the active phase is precipitated directly onto the support surface.
ExsolutionSynthesis	Catalyst preparation by exsolution: metal nanoparticles are grown on a perovskite oxide surface by reduction/oxidation cycling.
FlameSprayPyrolysis	Catalyst preparation by flame spray pyrolysis (FSP): a liquid precursor solution is atomised and combusted in a flame to produce nanoparticles.
Impregnation	Catalyst preparation by impregnation: a solution of the active phase precursor is brought into contact with the support material.
MechanochemicalSynthesis	Catalyst preparation by mechanical milling or grinding, optionally combined with thermal treatment.
MicrowaveAssisted	Catalyst preparation using microwave irradiation to rapidly and uniformly heat the reaction mixture.
MolecularSynthesis	Catalyst preparation by molecular (organometallic or coordination) chemistry routes, including crystallisation and purification steps.
PlasmaAssisted	Catalyst preparation using plasma treatment to modify surface properties or deposit active components.
SolGel	Catalyst preparation by the sol-gel process: hydrolysis and condensation of precursor molecules to form a colloidal network (gel).
Solvothermal	Catalyst preparation under elevated temperature and pressure in a sealed vessel using a non-aqueous solvent.
SonochemicalSynthesis	Catalyst preparation using ultrasonic irradiation to drive chemical reactions via acoustic cavitation.
Sublimation	Catalyst preparation by sublimation: a solid precursor is vaporised and deposited onto a substrate without passing through a liquid phase.
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.
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.
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.
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.
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.
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.
PrecipitationMixin	Mixin providing precipitation and wet-chemistry step parameters. Used by preparation methods based on precipitation from solution (CoPrecipitation, DepositionPrecipitation).
QualitativeAttribute	A piece of information that is attributed to an Entity, Activity or AgenticEntity.
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.
AqueousStability	Electrochemical (Pourbaix) stability of a catalyst in aqueous solution as a function of pH and electrode potential. Critical for electrocatalyst stability screening.
BandGap	Electronic band gap and its character (direct/indirect), with optional many-body (GW) or excitonic corrections. Critical for photocatalyst and semiconductor catalyst screening.
DielectricTensors	Dielectric tensor computed from density functional perturbation theory (DFPT). Characterises the optical and static dielectric response of a material.
ElasticConstants	Elastic mechanical properties of a material derived from the elastic tensor, including bulk modulus, shear modulus, and Young's modulus.
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).
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.
Ferroelectrics	Ferroelectric properties computed from DFT, including spontaneous polarization, switching barrier, and coercive field. Relevant for ferroelectric-photocatalyst design.
GrainBoundaries	Grain boundary structure and energetics from atomistic simulation. Relevant for understanding polycrystalline catalyst behaviour, sintering, and charge/defect segregation.
PhononDispersion	Phonon dispersion relations computed from interatomic force constants, providing access to vibrational frequencies, thermodynamic quantities, and dynamical stability (imaginary modes).
Piezoelectricity	Piezoelectric response of a non-centrosymmetric material, described by the piezoelectric tensor. Relevant for piezocatalysis applications.
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.
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.
InChi	A structure descriptor which conforms to the InChI format specification.
InChIKey
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).
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.
SMILES	A structure descriptor that denotes a molecular structure as a graph and conforms to the SMILES format specification.
QuantitativeAttribute	A quantifiable piece of information that is attributed to an Entity, Activity or AgenticEntity.
AmountOfSubstance	The total amount of substance used in a ChemicalReaction.
Concentration	A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture.
Density	A measure of the mass per unit volume of a substance.
Mass	The strength of a body's gravitational attraction to other bodies.
MolarMass	A Mass (physical quality) that quantifies the mass of a homogeneous ChemicalSubstance containing 6.02 x 10^23 atoms or molecules.
MolarEquivalent	A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction.
PercentageOfTotal	A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction.
PHValue
Pressure
Temperature	A physical quantity that quantitatively expresses the attribute of hotness or coldness.
Volume	A measure of regions in three-dimensional space.
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 %).
Relationship	See DCAT-AP specs:Relationship
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.
Attribution	See DCAT-AP specs:Attribution
ChecksumAlgorithm	See DCAT-AP specs:ChecksumAlgorithm
Concept	See DCAT-AP specs:Concept
ConceptScheme	See DCAT-AP specs:ConceptScheme
Document	See DCAT-AP specs:Document
Frequency	See DCAT-AP specs:Frequency
Geometry	See DCAT-AP specs:Geometry
Identifier	See DCAT-AP specs:Identifier
LegalResource	See DCAT-AP specs:LegalResource
LicenseDocument	See DCAT-AP specs:LicenseDocument
LinguisticSystem	See DCAT-AP specs:LinguisticSystem
MediaType	See DCAT-AP specs:MediaType
MediaTypeOrExtent	See DCAT-AP specs:MediaTypeOrExtent
PeriodOfTime	See DCAT-AP specs:PeriodOfTime
Policy	See DCAT-AP specs:Policy
ProvenanceStatement	See DCAT-AP specs:ProvenanceStatement
Resource	See DCAT-AP specs:Resource
RightsStatement	See DCAT-AP specs:RightsStatement
Role	See DCAT-AP specs:Role
Standard	See DCAT-AP specs:Standard
TimeInstant	See DCAT-AP specs:TimeInstant
Surrounding	The surrounding in which the dataset creating activity took place (e.g. a lab).
Laboratory	A facility that provides controlled conditions in which scientific or technological research, experiments, and measurement may be performed.
TemperatureProgramMixin	Mixin providing temperature-programme parameters shared by thermal analysis and temperature-programmed reaction techniques (Thermogravimetry, TPO, TPR).
ThermalSynthesisMixin	Mixin providing thermal process parameters common to synthesis methods carried out at elevated temperature in a closed vessel or reactor (Solvothermal, PlasmaAssisted, CombustionSynthesis, MicrowaveAssisted, MechanochemicalSynthesis, Sublimation).
XRaySourceMixin	Mixin providing X-ray source and monochromator slots, shared by all X-ray based techniques (PowderXRD, XRayAbsorptionSpectroscopy, XPS, SingleCrystalXRD).

Slots

Slot	Description
absorption_edge	X-ray absorption edge measured (e.g. K-edge, L3-edge).
ac_dc_mode	AC or DC measurement mode used in conductivity measurement.
ac_frequency	Frequency of AC signal applied in impedance or conductivity measurement.
acceleration_voltage	Acceleration voltage applied to the electron beam.
acceptance_criteria	Criterion for accepting or rejecting MC moves (e.g. Metropolis, Kawasaki, heat-bath algorithm).
access_rights	This slot is described in more detail within the class in which it is used.
access_service	This slot is described in more detail within the class in which it is used.
access_URL	This slot is described in more detail within the class in which it is used.
acquisition_mode	Mass spectrometer acquisition mode (e.g. full scan, SIM, SRM).
activation_energy	Activation energy for each elementary step in the reaction mechanism.
adsorbate_gas	Adsorbate gas used in BET surface area measurement (e.g. N2, Ar).
adsorption_gas	Probe gas adsorbed during in-situ DRIFTS measurement.
aging_temperature	Temperature during aging of the precipitate or gel.
aging_time	Duration of the aging step.
algorithm	This slot is described in more detail within the class in which it is used.
alternative_label	The slot to specify an alternative label, name or title for a MaterialEntity.
applicable_legislation	This slot is described in more detail within the class in which it is used.
application_profile	This slot is described in more detail within the class in which it is used.
atmosphere	Gaseous environment or atmospheric conditions during a process.
availability	This slot is described in more detail within the class in which it is used.
background_correction	Background correction method applied to IR spectra.
background_correction_method	Specific background correction method used in DRIFTS.
ball_material	Material of the milling balls (e.g. zirconia, stainless steel).
ball_size	Diameter of the milling balls.
ball_to_powder_ratio	Mass ratio of milling balls to powder charge.
band_path	High-symmetry k-path through the Brillouin zone used to plot the band structure (e.g. "Gamma-X-M-Gamma-R" for cubic, following SeeK-path convention).
bbox	This slot is described in more detail within the class in which it is used.
beamline_source	Synchrotron beamline or X-ray source identifier.
bed_expansion_height	Height of bed expansion above the settled bed height under operating conditions.
beginning	This slot is described in more detail within the class in which it is used.
born_effective_charges	Born effective charge tensors Z*_ij for each atom, describing how the polarization changes with atomic displacements.
bubble_size_distribution	Description or characterization of bubble size distribution in the fluidized bed.
bulk_modulus	Bulk modulus (resistance to uniform compression).
byte_size	This slot is described in more detail within the class in which it is used.
calcination_dwelling_time	Time held at the final calcination temperature.
calcination_final_temperature	Final (target) temperature for calcination.
calcination_gas_flow_rate	Gas flow rate maintained during calcination.
calcination_gaseous_environment	Gaseous environment maintained during calcination (e.g. air, H2/N2).
calcination_heating_rate	Heating rate during calcination.
calcination_initial_temperature	Initial temperature for calcination.
calculated_property	A property computed by this Simulation, provided as a CalculatedProperty instance. Multiple properties may be computed in a single simulation run.
calibration_method	Calibration method applied during a measurement.
calibration_standard	Calibration standard used for molecular weight or retention time calibration.
capillary_pressure	Pressure applied at the capillary nozzle during FSP.
capillary_temperature	Capillary or desolvation temperature in ESI source.
carried_out_by	The slot to specify the AgenticEntity that played a certain part in carrying out the Activity, either via having a specific role, function or disposition that was realized in the Activity.
carrier_gas	Carrier gas used in a process (e.g. in GC analysis or ALD deposition).
carrier_gas_purity	Purity grade of the carrier gas used in GC.
catalogue	This slot is described in more detail within the class in which it is used.
catalyst_measured_properties	Key measured properties of the resulting catalyst (e.g. BET surface area, sieve fraction, molar ratio).
catalyst_quantity	Mass of catalyst loaded into the reactor.
catalyst_type	Type of catalyst used (e.g. heterogeneous, homogeneous, biocatalyst). For heterogeneous catalysts, use voc4cat terms where available.
centroid	This slot is described in more detail within the class in which it is used.
change_type	This slot is described in more detail within the class in which it is used.
charge_compensation	Charge compensation method applied during XPS measurement.
charge_defect_segregation	Data describing charge carrier or point defect segregation behaviour at the grain boundary (e.g. segregation energy per defect type).
checksum	This slot is described in more detail within the class in which it is used.
checksum_value	This slot is described in more detail within the class in which it is used.
coercive_field	Electric field required to reverse the polarization direction.
column_type	Type of chromatographic column used.
combustion_temperature	Combustion furnace temperature for elemental analysis.
competing_phases	List of stable competing phases used in convex hull construction (e.g. "Fe2O3, Fe3O4, FeO, Fe").
composed_of	The slot to provide the chemical entities of which a ChemicalSubstance is composed of.
compression_format	This slot is described in more detail within the class in which it is used.
concentration	Concentration of a substance in a sample or solution.
conforms_to	This slot is described in more detail within the class in which it is used.
contact_point	This slot is described in more detail within the class in which it is used.
convergence_criteria	Convergence thresholds applied during self-consistent field (SCF) and/or geometry optimisation (e.g. energy < 1e-5 eV, forces < 0.02 eV/Å).
cooling_rate	Rate at which the reactor is cooled after synthesis.
counter_electrode	Counter electrode used in electrochemical cell.
counting_time	X-ray counting time per point or spectrum.
creator	This slot is described in more detail within the class in which it is used.
crystal_structure	Crystal structure of the simulated material, including space group and lattice parameters (e.g. "Fm-3m, a=3.92 Å for Pt").
crystal_symmetry	Point group or space group symmetry of the crystal structure.
crystallisation_duration	Duration of the crystallisation step.
crystallisation_solvents	Solvent(s) used for crystallisation.
dataset_distribution	This slot is described in more detail within the class in which it is used.
degassing_temperature	Temperature at which sample is degassed before BET measurement.
deposition_temperature	Temperature during the deposition step.
deposition_time	Duration of the deposition step.
derived_from	The slot to specify the Entity from which a Sample was derived.
description	This slot is described in more detail within the class in which it is used.
detection_limit	Detection limit of the analytical method.
detector_type	Type of detector used in the measurement.
dft_u_parameters	Hubbard U correction parameters (DFT+U). Specify element, orbital, and U value (e.g. "Fe d: U=4.0 eV, J=0.0 eV").
dielectric_tensor	Components of the static and/or high-frequency dielectric tensor epsilon_ij, computed from DFPT.
diluting_reference	Reference material used to dilute the DRIFTS sample (e.g. KBr).
direct_indirect	Band gap character: "direct" (VBM and CBM at same k-point) or "indirect" (VBM and CBM at different k-points).
dispersant	Dispersant used (e.g. in DLS measurement or flame spray pyrolysis).
documentation	This slot is described in more detail within the class in which it is used.
download_URL	This slot is described in more detail within the class in which it is used.
drying	Drying method used for the gel (e.g. supercritical drying, freeze drying).
drying_atmosphere	Atmosphere maintained during drying (e.g. air, N2).
drying_device	Device used for drying (e.g. oven, rotary evaporator).
drying_temperature	Temperature applied during drying.
drying_time	Duration of the drying step.
elastic_tensor	Full Voigt-notation elastic tensor C_ij (GPa) describing the linear elastic response of the material.
electrode_configuration	Configuration of electrodes used in conductivity measurement (e.g. 2-probe, 4-probe).
electrolyte_composition	Chemical composition of the electrolyte solution.
electrolyte_concentration	Concentration of the electrolyte.
element_analyzed	Chemical element analysed (e.g. Fe, Cu, Pt).
elements_analyzed	List of elements analysed by combustion elemental analysis (e.g. C, H, N, S).
eluent	Eluent or mobile phase used in chromatography.
emission_range	Wavelength range over which emission is detected.
emission_wavelength	Emission wavelength detected in photoluminescence measurement.
end	This slot is described in more detail within the class in which it is used.
end_date	This slot is described in more detail within the class in which it is used.
endpoint_description	This slot is described in more detail within the class in which it is used.
endpoint_URL	This slot is described in more detail within the class in which it is used.
energy_above_hull	Distance above the convex hull of stable phases (thermodynamic stability metric). Zero for phases on the hull; positive values indicate metastability.
energy_cutoff	Plane-wave kinetic energy cutoff for the basis set expansion.
energy_resolution	Energy resolution of the spectrometer or monochromator.
ensemble_type	Statistical ensemble used in MD (e.g. NVE, NVT, NPT). Determines which thermodynamic quantities are conserved.
equilibration_steps	Number of MC steps used for equilibration before data collection begins.
equipment	Equipment or instrument used in a process.
evaluated_activity	The slot to specify the Activity about which the DataGeneratingActivity produced information.
evaluated_entity	The slot to specify the Entity about which the DataGeneratingActivity produced information.
exchange_correlation_functional	Exchange-correlation functional used (e.g. PBE, PBEsol, RPBE, B3LYP, HSE06). The choice of functional directly affects accuracy.
excitation_laser_power	Power of the excitation laser at the sample.
excitation_laser_wavelength	Wavelength of excitation laser used in Raman spectroscopy.
excitation_wavelength	Excitation wavelength used in photoluminescence measurement.
excitonic_correction	Excitonic correction (from Bethe-Salpeter equation) applied to the optical band gap.
experiment_duration	Total duration of the experiment or measurement run.
experiment_pressure	Total pressure in the reactor during the experiment.
experimental_reference	Experimental band gap value used for benchmarking the calculation.
exposure_time	Duration of plasma or other energy exposure.
external_standard	External standard used for quantification or calibration.
feed_composition_range	Feed gas or liquid composition range studied (e.g. "1–10 vol% CO in N2"). Record as a string; for individual component concentrations use reactant.
fermi_energy	Fermi energy (chemical potential of electrons) in the calculated system.
field_emitter	Type of field emitter used in FE-SEM instrument.
filling_volume	Volume of solution relative to autoclave volume (filling degree).
filter_or_grating	Optical filter or grating used in Raman spectrometer.
filter_type	Type of filter membrane or medium used.
filtration	Filtration method used to separate the precipitate (e.g. vacuum filtration).
filtration_device	Device used for filtration.
final_temperature	Final temperature at the end of a thermal analysis run.
fit_method	Parametric model used to fit the energy-volume curve (e.g. Birch-Murnaghan 3rd order, Vinet, Murnaghan).
fit_residuals	Root-mean-square residuals of the energy-volume fit.
flame_ring	Configuration of the supporting flame ring.
flame_type	Type of flame used in FSP (e.g. methane/oxygen, H2/O2).
flow_rate	Flow rate of a fluid or gas.
force_constant_method	Method used to compute the interatomic force constants (e.g. finite differences / supercell method, DFPT/linear response).
force_field	Force field or interatomic potential used (e.g. ReaxFF, CHARMM, Tersoff, EAM). Include parametrisation source or reference.
format	This slot is described in more detail within the class in which it is used.
formation_energy	Formation energy per atom relative to elemental reference states.
frequency	This slot is described in more detail within the class in which it is used.
from_CV	The URL of the controlled vocabulary.
fuel	Organic fuel used in combustion synthesis (e.g. urea, glycine).
fuel_dispersant_ratio	Volume ratio of fuel to dispersant used in FSP.
fuel_to_oxidizer_ratio	Molar ratio of fuel to oxidizer.
gas_distributor_type	Type or design of the gas distributor plate in a fluidized bed reactor.
gb_excess_volume	Excess volume per unit area associated with the grain boundary.
gb_structural_units	Description of the structural units (repeating atomic motifs) that constitute the grain boundary structure.
generated_product	The slot to specify the Product of a ChemicalReaction.
geographical_coverage	This slot is described in more detail within the class in which it is used.
geometry	This slot is described in more detail within the class in which it is used.
gradient_program	Gradient elution programme used in HPLC-MS.
grain_boundary_energy	Excess energy per unit area of the grain boundary.
grain_boundary_plane	Crystallographic plane of the grain boundary, expressed using Miller indices (e.g. "Sigma5 (310)[001]").
gun_type	Type of electron gun (e.g. FEG, thermionic LaB6).
gw_hybrid_correction	Whether a many-body GW correction or hybrid functional (e.g. HSE06) was applied to correct the DFT band gap underestimation.
had_input_activity	The slot to provide a previous Activity that informed the Activity by being causally via a shared participant.
had_input_entity	The slot to specify the Entity that was used as an input of an Activity that is to be changed, consumed or transformed.
had_output_entity	The slot to specify the Entity that was generated as an output of an Activity.
had_role	This slot is described in more detail within the class in which it is used.
has_amount	The slot to provide the AmountConcentration of a ChemicalSubstance.
has_concentration	The slot to provide the Concentration of a ChemicalSubstance.
has_dataset	This slot is described in more detail within the class in which it is used.
has_density	The slot to provide the Density of a MaterialEntity.
has_duration	A slot to provide the duration of a ChemicalReaction.
has_mass	The slot to provide the Mass of a MaterialEntity.
has_molar_equivalent	A slot to provide the MolarEquivalent of a ChemicalSubstance, such as the DissolvingSubstance, Starting Material or Reactant, within the context of a chemical reaction.
has_molar_mass	The slot to provide the MolarMass of a ChemicalEntity.
has_part	This slot is described in more detail within the class in which it is used.
has_percentage_of_total	A slot to specify the percentage of a specific ChemicalSubstance in relation to the total amount of that same substance used across a multi-step reaction.
has_ph_value	The slot to provide the PHValue of a ChemicalSubstance.
has_physical_state	The slot to specify the physical state of a MaterialEntity.
has_policy	This slot is described in more detail within the class in which it is used.
has_pressure	The slot to provide the Pressure of a MaterialEntity.
has_qualitative_attribute	The slot to relate a qualitative attribute to an EvaluatedEntity, EvaluatedActivity or AgenticEntity
has_quantitative_attribute	The slot to relate a quantitative attribute to an EvaluatedEntity, EvaluatedActivity or AgenticEntity
has_quantity_type	The type of quality that is quantifiable according to the QUDT ontology.
has_reaction_step	A slot to specify a step (part) of a ChemicalReaction that is itself a ChemicalReaction.
has_temperature	The slot to provide the Temperature of a MaterialEntity.
has_version	This slot is described in more detail within the class in which it is used.
has_volume	The slot to provide the Volume of a MaterialEntity.
has_yield	A slot to provide the percentage of how much of the ChemicalProduct was produced by a ChemicalReaction.
heating_procedure	Description of the heating procedure applied.
heating_ramp	Temperature ramp rate in GC oven programme.
heating_rate	Rate at which temperature is increased during a process.
homepage	This slot is described in more detail within the class in which it is used.
hydrolysis_ratio	Molar ratio of water to alkoxide precursor used in hydrolysis.
id	A slot to provide an URI for an entity within this schema.
identifier	This slot is described in more detail within the class in which it is used.
image_resolution	Spatial resolution of SEM images.
imaginary_modes	Whether imaginary (soft) phonon modes are present in the dispersion. Imaginary modes indicate dynamical instability of the structure.
impregnation_duration	Duration of the impregnation step.
impregnation_temperature	Temperature during the impregnation step.
impregnation_type	Type of impregnation used (wet, dry, incipient wetness).
in_series	This slot is described in more detail within the class in which it is used.
inchi	The slot to provide the InChi descriptor of a ChemicalEntity.
inchikey	The slot to provide the InChiKey of a ChemicalEntity.
initial_temperature	Initial temperature at the start of a thermal analysis run.
injection_volume	Volume injected in a chromatographic or mass spectrometric experiment.
inlet_system	Configuration of the precursor inlet system.
inlet_temperature	GC inlet temperature.
integration_time	Integration or acquisition time per measurement step.
interaction_potential	Interaction potential or Hamiltonian used to compute energies in MC moves.
internal_standard	Internal standard used for quantification or calibration.
ionic_electronic_contributions	Decomposition of the piezoelectric or dielectric response into ionic (nuclear) and electronic contributions.
ionic_strength	Ionic strength of the electrolyte solution modelled.
ionization_mode	Ionisation mode used in HPLC-MS (e.g. positive, negative, APCI, ESI).
irradiation_frequency	Irradiation frequency of the NMR spectrometer.
is_about_activity	A slot to provide the EvaluatedActivity a Dataset is about.
is_about_entity	A slot to provide the EvaluatedEntity a Dataset is about.
is_referenced_by	This slot is described in more detail within the class in which it is used.
iupac_name	The slot to provide the IUPAC name of a ChemicalEntity.
k_point_mesh	Monkhorst-Pack k-point mesh used for Brillouin zone sampling (e.g. "4×4×1" for a surface slab, "8×8×8" for a bulk cell).
keyword	This slot is described in more detail within the class in which it is used.
kq_point_mesh	k/q-point mesh for phonon Brillouin zone sampling (e.g. "8×8×8"). Distinct from the electronic k-point mesh.
landing_page	This slot is described in more detail within the class in which it is used.
language	This slot is described in more detail within the class in which it is used.
lattice_size_type	Lattice geometry and dimensions used in lattice-based MC (e.g. "100×100 square lattice", "hexagonal 50×50").
lense_mode	Electron lens mode setting in XPS analyser.
licence	This slot is described in more detail within the class in which it is used.
lifetime_fitting_model	Mathematical model used for fluorescence lifetime fitting (e.g. mono-exponential, bi-exponential).
light_wavelength	Wavelength of the laser used in DLS measurement.
linked_schemas	This slot is described in more detail within the class in which it is used.
listing_date	This slot is described in more detail within the class in which it is used.
magnification_setting	Magnification setting used for imaging.
material_composition	Chemical composition of the simulated material (e.g. "Fe2O3", "Pt/CeO2"). Use empirical formula or SMILES for molecular systems.
material_sample	Reference to the material or MaterialSample being characterised by this calculated band gap.
matrix_effect_correction	Method used to correct for matrix effects in ICP-AES.
maximum_2theta	Maximum 2theta angle in the diffraction scan.
maximum_energy	Maximum energy of the scan range.
maximum_oven_temperature	Maximum oven temperature in GC temperature programme.
maximum_potential	Upper potential limit in cyclic voltammetry.
maximum_temperature	Maximum (final) temperature in a temperature programme.
maximum_wavelength	Maximum wavelength of the UV-Vis scan range.
maximum_wavenumber	Maximum wavenumber of the IR scan range.
measurement_duration	Duration of a single DLS acquisition.
measurement_temperature	Temperature at which BET adsorption isotherm is measured (e.g. 77 K for N2).
media_type	This slot is described in more detail within the class in which it is used.
microwave_frequency	Frequency of microwave irradiation.
miller_indices	Miller indices of the modelled surface facet (e.g. "(111)", "(110)", "(100)").
milling_duration	Total duration of the milling process.
milling_speed	Rotational speed during milling.
minimum_2theta	Minimum 2theta angle in the diffraction scan.
minimum_energy	Minimum energy of the scan range.
minimum_oven_temperature	Minimum oven temperature in GC temperature programme.
minimum_potential	Lower potential limit in cyclic voltammetry.
minimum_temperature	Minimum (start) temperature in a temperature programme.
minimum_wavelength	Minimum wavelength of the UV-Vis scan range.
minimum_wavenumber	Minimum wavenumber of the IR scan range.
misorientation_angle	Misorientation angle between adjacent grains at the boundary.
mixing_device	Device used for mixing (e.g. magnetic stirrer, vortex mixer).
mixing_rate	Stirring rate during mixing of synthesis components.
mixing_temperature	Temperature during mixing.
mixing_time	Duration of the mixing step.
modification_date	This slot is described in more detail within the class in which it is used.
molecular_formula	The slot to provide the IUPAC formula of a ChemicalEntity.
monochromator	Monochromator type or configuration used.
mz_maximum	Maximum m/z value in the mass scan range.
mz_minimum	Minimum m/z value in the mass scan range.
name	This slot is described in more detail within the class in which it is used.
nmr_pulse_sequence	NMR pulse sequence used (e.g. zgpg30, dept).
nmr_sample_tube	NMR sample tube type (e.g. 5mm standard, Shigemi tube).
noise_of_measurement	Noise level of the XAS measurement (signal-to-noise ratio).
nominal_composition	Nominal elemental or chemical composition of the catalyst (e.g. 5wt% Pt/Al2O3).
notation	This slot is described in more detail within the class in which it is used.
nucleus	NMR-active nucleus observed (e.g. 1H, 13C, 31P).
number_of_atoms	Number of atoms in the simulation cell or supercell.
number_of_cycles	Number of repeated cycles in a process (e.g. ALD cycles, impregnation cycles).
number_of_scans	Number of scans or accumulations recorded.
number_of_shots	Number of laser shots accumulated per measurement point.
number_of_steps	Total number of Monte Carlo moves or trial configurations generated.
occurred_in	The slot to specify the Surrounding in which an Activity took place.
operation_mode	Operation mode of an instrument (e.g. transmission, reflection, AC, DC).
optical_filter	Optical filter used in the emission or excitation path.
order_of_addition	Order in which reagents or components are combined.
other_identifier	This slot is described in more detail within the class in which it is used.
oxidizer	Oxidizer used in combustion synthesis (e.g. metal nitrates).
oxidizing_gas_composition	Composition of oxidising gas used in TPO (e.g. 5% O2/Ar).
packaging_format	This slot is described in more detail within the class in which it is used.
part_of	A slot to specify a related resource in which the described resource is physically or logically included.
pass_energy	Analyser pass energy setting in XPS.
path_length	Optical path length of the measurement cell.
ph_range	pH range covered in the Pourbaix stability diagram (e.g. "0–14").
phase_diagram_type	Type of phase diagram constructed (e.g. binary, ternary, quaternary).
piezoelectric_tensor	Components of the piezoelectric tensor e_ij (C/m²) or d_ij (pC/N), describing the coupling between stress and electric polarization.
plasma_type	Type of plasma used (e.g. DBD, microwave, RF plasma).
poisson_ratio	Poisson's ratio (ratio of transverse to axial strain under uniaxial load).
polarization_direction	Crystallographic direction of the spontaneous electric polarization (e.g. "[001]" for tetragonal BaTiO_3).
pore_size_distribution_method	Method used for pore size distribution calculation (e.g. BJH, DFT, HK).
post_treatment	Post-synthesis treatment applied to the combustion product.
potential_range	Electrode potential range covered in the Pourbaix diagram (e.g. "-2 to +2 V vs SHE").
power	Microwave power applied.
power_input	Power input to the plasma reactor or other energy source.
precipitating_agent	Chemical agent used to induce precipitation (e.g. NaOH, NH3).
precipitating_concentration	Concentration of the precipitating agent.
precipitation_agent	Agent used to induce precipitation in molecular synthesis.
precursor_quantity	Quantity of precursor used in synthesis.
preferred_label	This slot is described in more detail within the class in which it is used.
pressure	Total pressure used in microkinetic or Monte Carlo simulation.
pressure_derivative	Pressure derivative of the bulk modulus B' (dimensionless).
primary_energy	Primary electron beam energy for EDX excitation.
primary_topic	This slot is described in more detail within the class in which it is used.
product_identification_method	The analytical method used to identify and/or quantify reaction products. Should reference a CharacterizationTechnique instance (e.g. GCMS, HPLC_MS). The abstract stub ProductIdentificationMethod is retained for backward compatibility.
provenance	This slot is described in more detail within the class in which it is used.
publisher	This slot is described in more detail within the class in which it is used.
pulse_time	Duration of the precursor pulse in each ALD cycle.
purging_duration	Duration of the purge step between ALD pulses.
purification	Purification method applied after synthesis (e.g. washing, dialysis).
purification_solvent	Solvent used for washing or recrystallisation during purification.
qualified_attribution	This slot is described in more detail within the class in which it is used.
qualified_relation	This slot is described in more detail within the class in which it is used.
rate_constants	Rate constants or Arrhenius parameters (pre-exponential factor and activation energy) for each elementary step in the reaction network.
ratio_reference_sample	Mass ratio of reference material to catalyst sample in DRIFTS cup.
rdf_type	The slot to specify the ontology class that is instantiated by an entity.
reactant	Reactant(s) used in the reaction. Provide compound name, CAS number, or SMILES. For feeds, include composition and flow rate where known.
reaction_vessel	Type of reaction vessel used (e.g. Schlenk flask, round-bottom flask).
reactor_temperature_range	Temperature range used in the reactor during the reaction, expressed as a string range (e.g. "200–400 °C") or a single set-point.
realized_plan	The slot to specify the Plan (i.e. directive information or procedure) that was realized by an Activity.
record	This slot is described in more detail within the class in which it is used.
reducing_gas_composition	Composition of reducing gas used in TPR (e.g. 5% H2/Ar).
reference_electrode	Reference electrode used in electrochemical cell (e.g. Ag/AgCl, RHE).
reference_energies	Elemental reference energies used to compute formation energies (e.g. DFT total energies of elemental ground-state structures).
reference_structure	Reference (paraelectric/centrosymmetric) structure used as the zero- polarization endpoint in the Berry-phase polarization calculation.
refractive_index	Refractive index of the solvent used in DLS measurement.
related_resource	This slot is described in more detail within the class in which it is used.
relation	This slot is described in more detail within the class in which it is used.
release_date	This slot is described in more detail within the class in which it is used.
resolution	Resolution of a measurement or detector.
rights	This slot is described in more detail within the class in which it is used.
sample	This slot is described in more detail within the class in which it is used.
sample_description	Free-text description of the sample used in this characterization.
sample_geometry	Geometry of the sample used in conductivity measurement (e.g. pellet, thin film).
sample_mass	Mass of the sample used in a process or measurement.
sample_preparation	Sample preparation steps applied immediately before measurement.
sample_pretreatment	Pre-treatment applied to the sample before a process or measurement.
sample_spinning_speed	Sample spinning speed during XRD measurement.
sample_state	Physical state of the sample during characterization.
sampling_interval	Interval between successive MC snapshots used for property averaging.
scan_rate	Potential scan rate in cyclic voltammetry.
scattering_angle	Scattering angle at which intensity is detected in DLS.
serves_dataset	This slot is described in more detail within the class in which it is used.
service	This slot is described in more detail within the class in which it is used.
set_temperature	Target temperature set for the combustion reaction.
shear_modulus	Shear modulus (resistance to shear deformation).
simulation_cell_size	Dimensions of the simulation cell used to model the grain boundary (e.g. "10×10×30 nm").
simulation_time	Total simulated physical time of the MD trajectory.
simulation_timestep	Integration timestep used in molecular dynamics.
size_and_material	Size and material of the milling vessel and components.
slab_thickness	Thickness of the periodic slab model used to represent the surface.
slit_width	Spectrometer entrance or exit slit width.
smearing_broadening	Gaussian or Lorentzian broadening applied to the simulated spectrum.
smearing_method	Electronic smearing scheme and width used in the SCF calculation (e.g. Methfessel-Paxton order 1 with sigma=0.2 eV, Gaussian with sigma=0.05 eV).
smearing_parameter	Smearing or broadening parameter applied to the phonon density of states.
smiles	The slot to provide the canonical SMILES descriptor of a ChemicalEntity.
software_package	Software package or code used for the simulation (e.g. VASP, Quantum ESPRESSO, LAMMPS, CP2K, ORCA, Zacros). Include version number where possible.
solvation_model	Implicit solvation model used to account for aqueous environment (e.g. VASPsol, SCCS/Environ, COSMO).
solvent	Solvent used in a process or sample preparation.
solvent_composition	Solvent composition used for ESI spray solution.
solvent_delay	Solvent delay time before MS acquisition begins.
solver_type	Numerical solver used for the microkinetic rate equations (e.g. LSODA, stiff ODE solver, steady-state Newton method).
sonication_duration	Duration of ultrasonic irradiation.
sonication_power	Acoustic power applied during sonication.
source	This slot is described in more detail within the class in which it is used.
source_metadata	This slot is described in more detail within the class in which it is used.
spatial_resolution	This slot is described in more detail within the class in which it is used.
spin_polarization	Whether spin polarization (collinear magnetism) is included in the DFT calculation. Set to true for systems containing magnetic elements.
spin_polarized	Whether the electronic structure calculation is spin-polarized (accounts for spin-up and spin-down electrons separately).
split_ratio	Split ratio at the GC injector.
spontaneous_polarization	Magnitude of the spontaneous electric polarization.
spot_size	X-ray spot size on the sample surface.
spray_voltage	Spray voltage applied in electrospray ionisation.
start_date	This slot is described in more detail within the class in which it is used.
status	This slot is described in more detail within the class in which it is used.
step_size	Step size for a scan (angle, wavelength, energy, or potential).
step_size_potential	Potential step size in cyclic voltammetry.
stirrer_type	Type of stirrer used (e.g. magnetic, mechanical, none).
stirring_duration	Duration of stirring or agitation.
stirring_speed	Rotational speed of stirring or agitation.
storage_conditions	Conditions under which the catalyst is stored (e.g. inert atmosphere, 4°C).
strain_applied	Magnitude of applied strain in the piezoelectric calculation.
structure_model	Model structure used in the band gap calculation (e.g. bulk unit cell, surface slab, defect supercell).
substrate	Substrate material on which the ALD film is deposited.
support	Support material on which the active phase is deposited (e.g. Al2O3, SiO2).
surface_coverage	Surface coverage of adsorbed species (fraction of surface sites occupied).
surface_energy	Cleavage energy per unit area required to create the surface from the bulk. A lower value indicates a more stable surface facet.
surface_termination_method	Method used to terminate the slab and handle dangling bonds (e.g. H-passivation, OH-termination, dipole correction).
surfactant_template	Surfactant or structure-directing agent used as a template.
switching_barrier	Energy barrier for polarization switching between equivalent states.
synthesis_duration	Total duration of the synthesis step.
synthesis_ph	pH value maintained or targeted during synthesis.
synthesis_pressure	Pressure applied during synthesis (e.g. in autoclave or plasma reactor).
synthesis_temperature	Temperature applied during the synthesis step.
temperature	Temperature during a process or measurement.
temperature_dependence	Description of how the ferroelectric properties vary with temperature.
temperature_ramp	Temperature ramp rate applied during drying or activation.
temporal_coverage	This slot is described in more detail within the class in which it is used.
temporal_resolution	This slot is described in more detail within the class in which it is used.
theme	This slot is described in more detail within the class in which it is used.
themes	This slot is described in more detail within the class in which it is used.
title	This slot is described in more detail within the class in which it is used.
total_acquisition_time	Total time for XPS spectrum acquisition.
total_energy_per_atom	Total DFT ground-state energy divided by number of atoms in the unit cell.
trace_ion_detection	Trace ion detection setting or threshold.
type	This slot is described in more detail within the class in which it is used.
unit
used_catalyst	The slot to specify the Catalyst of a ChemicalReaction.
used_reactant	The slot to specify the Reagent(s) of a ChemicalReaction.
used_reactor	The slot to specify the reactor used in a ChemicalReaction.
used_solvent	The slot to specify the chemical substance that had a solvent role (CHEBI:35223) in a ChemicalReaction.
used_starting_material	The slot to specify the Reagent(s) of a ChemicalReaction.
vacuum_spacing	Vacuum layer thickness added above the slab to prevent spurious periodic interactions between slab images.
value	A slot to provide the literal value of an attribute.
version	This slot is described in more detail within the class in which it is used.
version_notes	This slot is described in more detail within the class in which it is used.
vessel_type	Type of reaction or synthesis vessel used.
vessel_volume	Volume of the milling vessel.
was_generated_by	This slot is described in more detail within the class in which it is used.
working_electrode	Working electrode used in electrochemical cell.
xray_source	X-ray source used (e.g. Cu K-alpha, Mo K-alpha, synchrotron).
young_modulus	Young's modulus (stiffness under uniaxial tension or compression).

Enumerations

Enumeration	Description
CatalysisResearchFieldEnum	Enumeration of catalysis research fields. Intended for use via rdf_type on a dcat:Dataset (via ClassifierMixin) to classify which field of catalysis the dataset belongs to, following DCAT-AP-PLUS Pattern 3 (Flexible classification).
DatasetThemes
ImpregnationTypeEnum	Enumeration of impregnation types used in catalyst synthesis.
PhysicalStateEnum
QUDTQuantityKindEnum	Possible kinds of quantifiable attribute types provided as QUDT QualityKind instances.
QUDTUnitEnum	Possible kinds of QUDT unit instances.
SampleStateEnum	Enumeration of physical states in which a catalyst sample may be present.
TopLevelMediaTypes

Types

Type	Description
Boolean	A binary (true or false) value
Curie	a compact URI
Date	a date (year, month and day) in an idealized calendar
DateOrDatetime	Either a date or a datetime
Datetime	The combination of a date and time
Decimal	A real number with arbitrary precision that conforms to the xsd:decimal specification
Double	A real number that conforms to the xsd:double specification
Duration	The datatype that represents durations of time.
Float	A real number that conforms to the xsd:float specification
HexBinary	The datatype that represents arbitrary hex-encoded binary data.
Integer	An integer
Jsonpath	A string encoding a JSON Path. The value of the string MUST conform to JSON Point syntax and SHOULD dereference to zero or more valid objects within the current instance document when encoded in tree form.
Jsonpointer	A string encoding a JSON Pointer. The value of the string MUST conform to JSON Point syntax and SHOULD dereference to a valid object within the current instance document when encoded in tree form.
Ncname	Prefix part of CURIE
Nodeidentifier	A URI, CURIE or BNODE that represents a node in a model.
NonNegativeInteger	The datatype that represents non-negative integers.
Objectidentifier	A URI or CURIE that represents an object in the model.
Sparqlpath	A string encoding a SPARQL Property Path. The value of the string MUST conform to SPARQL syntax and SHOULD dereference to zero or more valid objects within the current instance document when encoded as RDF.
String	A character string
Time	A time object represents a (local) time of day, independent of any particular day
Uri	a complete URI
Uriorcurie	a URI or a CURIE

Subsets

Subset	Description
DomainAgnosticCore	The elements of this subset are considered the core layer of our DCAT-AP extension.