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Class: MolecularSynthesis

Catalyst preparation by molecular (organometallic or coordination)

chemistry routes, including crystallisation and purification steps.

URI: coremeta4cat:MolecularSynthesis

 classDiagram
    class MolecularSynthesis
    click MolecularSynthesis href "../../classes/MolecularSynthesis/"
      DryingMixin <|-- MolecularSynthesis
        click DryingMixin href "../../classes/DryingMixin/"
      PreparationMethod <|-- MolecularSynthesis
        click PreparationMethod href "../../classes/PreparationMethod/"

      MolecularSynthesis : crystallisation_duration

      MolecularSynthesis : crystallisation_solvents

      MolecularSynthesis : description

      MolecularSynthesis : drying_device

      MolecularSynthesis : filter_type

      MolecularSynthesis : filtration_device

      MolecularSynthesis : has_atmosphere





        MolecularSynthesis --> "* _recommended_" Atmosphere : has_atmosphere
        click Atmosphere href "../../classes/Atmosphere/"



      MolecularSynthesis : has_drying_atmosphere





        MolecularSynthesis --> "* _recommended_" Atmosphere : has_drying_atmosphere
        click Atmosphere href "../../classes/Atmosphere/"



      MolecularSynthesis : has_drying_duration





        MolecularSynthesis --> "0..1" Duration : has_drying_duration
        click Duration href "../../classes/Duration/"



      MolecularSynthesis : has_drying_temperature





        MolecularSynthesis --> "* _recommended_" Temperature : has_drying_temperature
        click Temperature href "../../classes/Temperature/"



      MolecularSynthesis : has_mixing_temperature





        MolecularSynthesis --> "* _recommended_" Temperature : has_mixing_temperature
        click Temperature href "../../classes/Temperature/"



      MolecularSynthesis : has_stirring_duration





        MolecularSynthesis --> "0..1" Duration : has_stirring_duration
        click Duration href "../../classes/Duration/"



      MolecularSynthesis : has_stirring_speed





        MolecularSynthesis --> "* _recommended_" AngularVelocity : has_stirring_speed
        click AngularVelocity href "../../classes/AngularVelocity/"



      MolecularSynthesis : mixing_device

      MolecularSynthesis : number_of_cycles

      MolecularSynthesis : precipitation_agent

      MolecularSynthesis : purification_solvent

      MolecularSynthesis : rdf_type





        MolecularSynthesis --> "0..1 _recommended_" DefinedTerm : rdf_type
        click DefinedTerm href "../../classes/DefinedTerm/"



      MolecularSynthesis : reaction_vessel

      MolecularSynthesis : temperature_ramp

      MolecularSynthesis : title

      MolecularSynthesis : type





        MolecularSynthesis --> "0..1" DefinedTerm : type
        click DefinedTerm href "../../classes/DefinedTerm/"

Inheritance

Slots

Name Cardinality and Range Description Inheritance
reaction_vessel *
String		 Type of reaction vessel used (e.g. Schlenk flask, round-bottom flask). direct
mixing_device *
String		 Device used for mixing (e.g. magnetic stirrer, vortex mixer). direct
has_stirring_duration 0..1
Duration		 Duration of stirring or agitation. direct
has_stirring_speed * recommended
AngularVelocity		 Rotational speed of stirring or agitation. direct
has_mixing_temperature * recommended
Temperature		 Temperature maintained during mixing. direct
filtration_device *
String		 Device used for filtration. direct
filter_type *
String		 Type of filter membrane or medium used. direct
crystallisation_solvents *
String		 Solvent(s) used for crystallisation. direct
precipitation_agent *
String		 Agent used to induce precipitation in molecular synthesis. direct
crystallisation_duration *
Float		 Duration of the crystallisation step. direct
purification_solvent *
String		 Solvent used for washing or recrystallisation during purification. direct
number_of_cycles *
Integer		 Number of repeated cycles in a process (e.g. ALD cycles, impregnation cycles). direct
temperature_ramp *
Float		 Temperature ramp rate applied during drying or activation. direct
has_atmosphere * recommended
Atmosphere		 Gaseous environment or atmospheric conditions during a process. direct
drying_device *
String		 Device used for drying (e.g. oven, rotary evaporator). DryingMixin
has_drying_temperature * recommended
Temperature		 Temperature applied during the drying step. DryingMixin
has_drying_duration 0..1
Duration		 Duration of the drying step. DryingMixin
has_drying_atmosphere * recommended
Atmosphere		 Atmosphere maintained during the drying step. DryingMixin
title 0..1
String		 This slot is described in more detail within the class in which it is used. Plan
description 0..1
String		 This slot is described in more detail within the class in which it is used. Plan
type 0..1
DefinedTerm		 This slot is described in more detail within the class in which it is used. ClassifierMixin
rdf_type 0..1 recommended
DefinedTerm		 The slot to specify the ontology class that is instantiated by an entity. ClassifierMixin

Identifier and Mapping Information

Schema Source

Mappings

Mapping Type Mapped Value
self coremeta4cat:MolecularSynthesis
native coremeta4cat:MolecularSynthesis

LinkML Source

Direct

name: MolecularSynthesis
description: 'Catalyst preparation by molecular (organometallic or coordination)

  chemistry routes, including crystallisation and purification steps.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: PreparationMethod
mixins:
- DryingMixin
slots:
- reaction_vessel
- mixing_device
- has_stirring_duration
- has_stirring_speed
- has_mixing_temperature
- filtration_device
- filter_type
- crystallisation_solvents
- precipitation_agent
- crystallisation_duration
- purification_solvent
- number_of_cycles
- temperature_ramp
- has_atmosphere
class_uri: coremeta4cat:MolecularSynthesis

Induced

name: MolecularSynthesis
description: 'Catalyst preparation by molecular (organometallic or coordination)

  chemistry routes, including crystallisation and purification steps.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: PreparationMethod
mixins:
- DryingMixin
attributes:
  reaction_vessel:
    name: reaction_vessel
    description: Type of reaction vessel used (e.g. Schlenk flask, round-bottom flask).
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:reaction_vessel
    alias: reaction_vessel
    owner: MolecularSynthesis
    domain_of:
    - MolecularSynthesis
    range: string
    multivalued: true
  mixing_device:
    name: mixing_device
    description: Device used for mixing (e.g. magnetic stirrer, vortex mixer).
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:mixing_device
    alias: mixing_device
    owner: MolecularSynthesis
    domain_of:
    - MolecularSynthesis
    range: string
    multivalued: true
  has_stirring_duration:
    name: has_stirring_duration
    description: Duration of stirring or agitation.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_duration
    slot_uri: SIO:000008
    alias: has_stirring_duration
    owner: MolecularSynthesis
    domain_of:
    - MolecularSynthesis
    range: Duration
  has_stirring_speed:
    name: has_stirring_speed
    description: Rotational speed of stirring or agitation.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_angular_velocity
    slot_uri: SIO:000008
    alias: has_stirring_speed
    owner: MolecularSynthesis
    domain_of:
    - MolecularSynthesis
    range: AngularVelocity
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_mixing_temperature:
    name: has_mixing_temperature
    description: Temperature maintained during mixing.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_temperature
    slot_uri: VOC4CAT:0008127
    alias: has_mixing_temperature
    owner: MolecularSynthesis
    domain_of:
    - PrecipitationMixin
    - MolecularSynthesis
    range: Temperature
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  filtration_device:
    name: filtration_device
    description: Device used for filtration.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:filtration_device
    alias: filtration_device
    owner: MolecularSynthesis
    domain_of:
    - FlameSprayPyrolysis
    - MolecularSynthesis
    range: string
    multivalued: true
  filter_type:
    name: filter_type
    description: Type of filter membrane or medium used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:filter_type
    alias: filter_type
    owner: MolecularSynthesis
    domain_of:
    - FlameSprayPyrolysis
    - MolecularSynthesis
    range: string
    multivalued: true
  crystallisation_solvents:
    name: crystallisation_solvents
    description: Solvent(s) used for crystallisation.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:crystallisation_solvents
    alias: crystallisation_solvents
    owner: MolecularSynthesis
    domain_of:
    - MolecularSynthesis
    range: string
    multivalued: true
  precipitation_agent:
    name: precipitation_agent
    description: Agent used to induce precipitation in molecular synthesis.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:precipitation_agent
    alias: precipitation_agent
    owner: MolecularSynthesis
    domain_of:
    - MolecularSynthesis
    range: string
    multivalued: true
  crystallisation_duration:
    name: crystallisation_duration
    description: Duration of the crystallisation step.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:crystallisation_duration
    alias: crystallisation_duration
    owner: MolecularSynthesis
    domain_of:
    - MolecularSynthesis
    range: float
    multivalued: true
    unit:
      ucum_code: h
  purification_solvent:
    name: purification_solvent
    description: Solvent used for washing or recrystallisation during purification.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:purification_solvent
    alias: purification_solvent
    owner: MolecularSynthesis
    domain_of:
    - MolecularSynthesis
    range: string
    multivalued: true
  number_of_cycles:
    name: number_of_cycles
    description: Number of repeated cycles in a process (e.g. ALD cycles, impregnation
      cycles).
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: VOC4CAT:0008123
    alias: number_of_cycles
    owner: MolecularSynthesis
    domain_of:
    - CalcinationMixin
    - AtomicLayerDeposition
    - MolecularSynthesis
    - XRayAbsorptionSpectroscopy
    - CyclicVoltammetry
    range: integer
    multivalued: true
  temperature_ramp:
    name: temperature_ramp
    description: Temperature ramp rate applied during drying or activation.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:temperature_ramp
    alias: temperature_ramp
    owner: MolecularSynthesis
    domain_of:
    - MolecularSynthesis
    range: float
    multivalued: true
    unit:
      ucum_code: Cel/min
  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: MolecularSynthesis
    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
  drying_device:
    name: drying_device
    description: Device used for drying (e.g. oven, rotary evaporator).
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:drying_device
    alias: drying_device
    owner: MolecularSynthesis
    domain_of:
    - DryingMixin
    range: string
    multivalued: true
  has_drying_temperature:
    name: has_drying_temperature
    description: Temperature applied during the drying step.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_temperature
    slot_uri: SIO:000008
    alias: has_drying_temperature
    owner: MolecularSynthesis
    domain_of:
    - DryingMixin
    range: Temperature
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_drying_duration:
    name: has_drying_duration
    description: Duration of the drying step.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_duration
    slot_uri: SIO:000008
    alias: has_drying_duration
    owner: MolecularSynthesis
    domain_of:
    - DryingMixin
    range: Duration
  has_drying_atmosphere:
    name: has_drying_atmosphere
    description: Atmosphere maintained during the drying step.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: has_atmosphere
    slot_uri: SIO:000008
    alias: has_drying_atmosphere
    owner: MolecularSynthesis
    domain_of:
    - DryingMixin
    range: Atmosphere
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  title:
    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
    owner: MolecularSynthesis
    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
  description:
    name: description
    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:description
    alias: description
    owner: MolecularSynthesis
    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
  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: MolecularSynthesis
    domain_of:
    - Agent
    - ClassifierMixin
    - Dataset
    - LicenseDocument
    range: DefinedTerm
    inlined: true
  rdf_type:
    name: rdf_type
    description: The slot to specify the ontology class that is instantiated by an
      entity.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: rdf:type
    alias: rdf_type
    owner: MolecularSynthesis
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: coremeta4cat:MolecularSynthesis