Class: CatalyticReaction

name: CatalyticReaction
description: "An EvaluatedActivity representing the catalytic reaction being studied.\n\
  \nReaction is NOT a DataGeneratingActivity — it is the catalytic process\nbeing\
  \ observed, not the process that generates the dataset. A CatalysisDataset\nis linked\
  \ to the Reaction it is about via is_about_activity.\n\nFor operando experiments\
  \ (e.g. in-situ XRD during a reaction), the dataset\ncarries both:\n  was_generated_by:\
  \ Characterization  (the measurement producing data)\n  is_about_activity: Reaction\
  \         (the catalytic process being monitored)\n\nThe reactor is linked via carried_out_by\
  \ as a Reactor (Device).\nReactants are linked via had_input_entity. The type of\
  \ catalytic reaction\n(e.g. ammonia synthesis, CO oxidation) is expressed via rdf_type\
  \ using a\nvoc4cat or ChemO term."
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: EvaluatedActivity
slots:
- catalyst_quantity
- reactant
- catalyst_type
- reactor_temperature_range
- has_atmosphere
- experiment_pressure
- feed_composition_range
- has_experiment_duration
- product_identification_method
slot_usage:
  rdf_type:
    name: rdf_type
    description: 'The type of catalytic reaction as an ontology term (e.g. VOC4CAT:0007010

      for a specific reaction type, or a ChemO/RXNO term).'
    recommended: true
  carried_out_by:
    name: carried_out_by
    description: 'The reactor in which the Reaction takes place.

      Must be a Reactor instance (a Device subclass specific to catalytic

      reaction vessels, e.g. FixedBedReactor, CSTR, Autoclave).'
    range: ChemicalReactor
    required: true
    multivalued: true
    inlined_as_list: true
  had_input_entity:
    name: had_input_entity
    description: The reactant chemicals or feeds entering the reactor.
    range: EvaluatedEntity
    recommended: true
    multivalued: true
    inlined_as_list: true
  product_identification_method:
    name: product_identification_method
    description: '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.'
    range: ProductIdentificationMethod
    required: true
    multivalued: true
    inlined_as_list: true
class_uri: SIO:010345

name: CatalyticReaction
description: "An EvaluatedActivity representing the catalytic reaction being studied.\n\
  \nReaction is NOT a DataGeneratingActivity — it is the catalytic process\nbeing\
  \ observed, not the process that generates the dataset. A CatalysisDataset\nis linked\
  \ to the Reaction it is about via is_about_activity.\n\nFor operando experiments\
  \ (e.g. in-situ XRD during a reaction), the dataset\ncarries both:\n  was_generated_by:\
  \ Characterization  (the measurement producing data)\n  is_about_activity: Reaction\
  \         (the catalytic process being monitored)\n\nThe reactor is linked via carried_out_by\
  \ as a Reactor (Device).\nReactants are linked via had_input_entity. The type of\
  \ catalytic reaction\n(e.g. ammonia synthesis, CO oxidation) is expressed via rdf_type\
  \ using a\nvoc4cat or ChemO term."
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: EvaluatedActivity
slot_usage:
  rdf_type:
    name: rdf_type
    description: 'The type of catalytic reaction as an ontology term (e.g. VOC4CAT:0007010

      for a specific reaction type, or a ChemO/RXNO term).'
    recommended: true
  carried_out_by:
    name: carried_out_by
    description: 'The reactor in which the Reaction takes place.

      Must be a Reactor instance (a Device subclass specific to catalytic

      reaction vessels, e.g. FixedBedReactor, CSTR, Autoclave).'
    range: ChemicalReactor
    required: true
    multivalued: true
    inlined_as_list: true
  had_input_entity:
    name: had_input_entity
    description: The reactant chemicals or feeds entering the reactor.
    range: EvaluatedEntity
    recommended: true
    multivalued: true
    inlined_as_list: true
  product_identification_method:
    name: product_identification_method
    description: '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.'
    range: ProductIdentificationMethod
    required: true
    multivalued: true
    inlined_as_list: true
attributes:
  catalyst_quantity:
    name: catalyst_quantity
    description: Mass of catalyst loaded into the reactor.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:catalyst_quantity
    alias: catalyst_quantity
    owner: CatalyticReaction
    domain_of:
    - CatalyticReaction
    range: Mass
    required: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  reactant:
    name: reactant
    description: 'Reactant(s) or feed chemicals used in the reaction. Provide a ChemicalEntity

      instance with inchikey, smiles, or iupac_name. For feed mixtures, list each

      component as a separate ChemicalEntity and record composition via has_concentration.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: VOC4CAT:0000101
    alias: reactant
    owner: CatalyticReaction
    domain_of:
    - CatalyticReaction
    range: ChemicalEntity
    required: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  catalyst_type:
    name: catalyst_type
    description: 'Type of catalyst used (e.g. heterogeneous, homogeneous, biocatalyst).

      For heterogeneous catalysts, use voc4cat terms where available.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: VOC4CAT:0007014
    alias: catalyst_type
    owner: CatalyticReaction
    domain_of:
    - CatalyticReaction
    range: string
    recommended: true
    multivalued: true
  reactor_temperature_range:
    name: reactor_temperature_range
    description: 'Temperature range in the reactor during the reaction, provided as
      a

      QuantitativeRange with min_value and max_value (unit_code: "Cel").

      For a single set-point, set min_value equal to max_value.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: VOC4CAT:0007032
    alias: reactor_temperature_range
    owner: CatalyticReaction
    domain_of:
    - CatalyticReaction
    range: QuantitativeRange
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_atmosphere:
    name: has_atmosphere
    description: Gaseous environment or atmospheric conditions during a process.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_qualitative_attribute
    slot_uri: SIO:000008
    alias: has_atmosphere
    owner: CatalyticReaction
    domain_of:
    - ThermalSynthesisMixin
    - MolecularSynthesis
    - ElectrochemistryMixin
    - PowderXRD
    - XPS
    - InfraredSpectroscopy
    - DRIFTS
    - RamanSpectroscopy
    - NMRSpectroscopy
    - Thermogravimetry
    - CatalyticReaction
    range: Atmosphere
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  experiment_pressure:
    name: experiment_pressure
    description: Total pressure in the reactor during the experiment.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: VOC4CAT:0000118
    alias: experiment_pressure
    owner: CatalyticReaction
    domain_of:
    - CatalyticReaction
    range: Pressure
    multivalued: true
    inlined: true
    inlined_as_list: true
  feed_composition_range:
    name: feed_composition_range
    description: 'Feed composition range studied, provided as a QuantitativeRange.

      Express concentration bounds in an appropriate unit (e.g. "mol/L", "%" for

      vol% or mol%). For fixed-composition experiments use reactant.has_concentration.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:feed_composition_range
    alias: feed_composition_range
    owner: CatalyticReaction
    domain_of:
    - CatalyticReaction
    range: QuantitativeRange
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_experiment_duration:
    name: has_experiment_duration
    description: Total duration of the experiment or measurement run.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_duration
    slot_uri: SIO:000008
    alias: has_experiment_duration
    owner: CatalyticReaction
    domain_of:
    - PowderXRD
    - CatalyticReaction
    range: Duration
  product_identification_method:
    name: product_identification_method
    description: '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.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:product_identification_method
    alias: product_identification_method
    owner: CatalyticReaction
    domain_of:
    - CatalyticReaction
    range: ProductIdentificationMethod
    required: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  id:
    name: id
    description: A slot to provide an URI for an entity within this schema.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    identifier: true
    alias: id
    owner: CatalyticReaction
    domain_of:
    - Activity
    - AgenticEntity
    - Dataset
    - DefinedTerm
    - Document
    - Entity
    - LegalResource
    - LicenseDocument
    - Resource
    range: uriorcurie
    required: true
  title:
    name: title
    description: The slot to provide a title for the Activity.
    notes:
    - not in DCAT-AP
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:title
    alias: title
    owner: CatalyticReaction
    domain_of:
    - QuantitativeRange
    - 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
    multivalued: true
    inlined_as_list: true
  description:
    name: description
    description: The slot to provide a description for the Activity.
    notes:
    - not in DCAT-AP
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:description
    alias: description
    owner: CatalyticReaction
    domain_of:
    - QuantitativeRange
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - 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
    multivalued: true
    inlined_as_list: true
  other_identifier:
    name: other_identifier
    description: A slot to provide a secondary identifier of the EvaluatedActivity.
    notes:
    - not in DCAT-AP
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: adms:identifier
    alias: other_identifier
    owner: CatalyticReaction
    domain_of:
    - Activity
    - AgenticEntity
    - Dataset
    - Entity
    range: Identifier
    required: false
    multivalued: true
    inlined_as_list: true
  has_part:
    name: has_part
    description: The slot to provide an Activity that is part of the Activity.
    notes:
    - not in DCAT-AP
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:hasPart
    alias: has_part
    owner: CatalyticReaction
    domain_of:
    - Activity
    - AgenticEntity
    - Catalogue
    - Entity
    range: Activity
    multivalued: true
    inlined_as_list: true
  had_input_entity:
    name: had_input_entity
    description: The reactant chemicals or feeds entering the reactor.
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:used
    alias: had_input_entity
    owner: CatalyticReaction
    domain_of:
    - Activity
    range: EvaluatedEntity
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  had_output_entity:
    name: had_output_entity
    description: The slot to specify the Entity that was generated as an output of
      an Activity.
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:generated
    alias: had_output_entity
    owner: CatalyticReaction
    domain_of:
    - Activity
    range: Entity
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  had_input_activity:
    name: had_input_activity
    description: The slot to provide a previous Activity that informed the Activity
      by being causally via a shared participant.
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:wasInformedBy
    alias: had_input_activity
    owner: CatalyticReaction
    domain_of:
    - Activity
    range: Activity
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  carried_out_by:
    name: carried_out_by
    description: 'The reactor in which the Reaction takes place.

      Must be a Reactor instance (a Device subclass specific to catalytic

      reaction vessels, e.g. FixedBedReactor, CSTR, Autoclave).'
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:wasAssociatedWith
    alias: carried_out_by
    owner: CatalyticReaction
    domain_of:
    - Activity
    range: ChemicalReactor
    required: true
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_qualitative_attribute:
    name: has_qualitative_attribute
    description: The slot to relate a qualitative attribute to an EvaluatedEntity,
      EvaluatedActivity or AgenticEntity
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:relation
    alias: has_qualitative_attribute
    owner: CatalyticReaction
    domain_of:
    - Activity
    - AgenticEntity
    - Entity
    range: QualitativeAttribute
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_quantitative_attribute:
    name: has_quantitative_attribute
    description: The slot to relate a quantitative attribute to an EvaluatedEntity,
      EvaluatedActivity or AgenticEntity
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:relation
    alias: has_quantitative_attribute
    owner: CatalyticReaction
    domain_of:
    - Activity
    - AgenticEntity
    - Entity
    range: QuantitativeAttribute
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  part_of:
    name: part_of
    description: The slot to provide an Activity of which the Activity is a part.
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:isPartOf
    alias: part_of
    owner: CatalyticReaction
    domain_of:
    - Activity
    - AgenticEntity
    - Entity
    inverse: has_part
    range: Activity
    multivalued: true
    inlined_as_list: true
  type:
    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
    owner: CatalyticReaction
    domain_of:
    - Agent
    - ClassifierMixin
    - Dataset
    - LicenseDocument
    range: DefinedTerm
    inlined: true
  rdf_type:
    name: rdf_type
    description: 'The type of catalytic reaction as an ontology term (e.g. VOC4CAT:0007010

      for a specific reaction type, or a ChemO/RXNO term).'
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: rdf:type
    alias: rdf_type
    owner: CatalyticReaction
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: SIO:010345