Class: ChemicalSubstance

A MaterialEntity of constant composition, composed of chemical entities of the same type or of different types.

classDiagram class ChemicalSubstance click ChemicalSubstance href "../ChemicalSubstance/" MaterialEntity <|-- ChemicalSubstance click MaterialEntity href "../MaterialEntity/" ChemicalSubstance <|-- Polymer click Polymer href "../Polymer/" ChemicalSubstance <|-- StartingMaterial click StartingMaterial href "../StartingMaterial/" ChemicalSubstance <|-- DissolvingSubstance click DissolvingSubstance href "../DissolvingSubstance/" ChemicalSubstance <|-- Reagent click Reagent href "../Reagent/" ChemicalSubstance <|-- ChemicalProduct click ChemicalProduct href "../ChemicalProduct/" ChemicalSubstance <|-- Catalyst click Catalyst href "../Catalyst/" ChemicalSubstance <|-- SubstanceSample click SubstanceSample href "../SubstanceSample/" ChemicalSubstance : alternative_label ChemicalSubstance : composed_of ChemicalSubstance --> "* _recommended_" ChemicalEntity : composed_of click ChemicalEntity href "../ChemicalEntity/" ChemicalSubstance : description ChemicalSubstance : has_amount ChemicalSubstance --> "* _recommended_" AmountOfSubstance : has_amount click AmountOfSubstance href "../AmountOfSubstance/" ChemicalSubstance : has_concentration ChemicalSubstance --> "* _recommended_" Concentration : has_concentration click Concentration href "../Concentration/" ChemicalSubstance : has_density ChemicalSubstance --> "* _recommended_" Density : has_density click Density href "../Density/" ChemicalSubstance : has_mass ChemicalSubstance --> "* _recommended_" Mass : has_mass click Mass href "../Mass/" ChemicalSubstance : has_molar_equivalent ChemicalSubstance --> "* _recommended_" MolarEquivalent : has_molar_equivalent click MolarEquivalent href "../MolarEquivalent/" ChemicalSubstance : has_part ChemicalSubstance --> "* _recommended_" MaterialEntity : has_part click MaterialEntity href "../MaterialEntity/" ChemicalSubstance : has_percentage_of_total ChemicalSubstance --> "* _recommended_" PercentageOfTotal : has_percentage_of_total click PercentageOfTotal href "../PercentageOfTotal/" ChemicalSubstance : has_ph_value ChemicalSubstance --> "* _recommended_" PHValue : has_ph_value click PHValue href "../PHValue/" ChemicalSubstance : has_physical_state ChemicalSubstance --> "0..1" PhysicalStateEnum : has_physical_state click PhysicalStateEnum href "../PhysicalStateEnum/" ChemicalSubstance : has_pressure ChemicalSubstance --> "* _recommended_" Pressure : has_pressure click Pressure href "../Pressure/" ChemicalSubstance : has_qualitative_attribute ChemicalSubstance --> "* _recommended_" QualitativeAttribute : has_qualitative_attribute click QualitativeAttribute href "../QualitativeAttribute/" ChemicalSubstance : has_quantitative_attribute ChemicalSubstance --> "* _recommended_" QuantitativeAttribute : has_quantitative_attribute click QuantitativeAttribute href "../QuantitativeAttribute/" ChemicalSubstance : has_temperature ChemicalSubstance --> "* _recommended_" Temperature : has_temperature click Temperature href "../Temperature/" ChemicalSubstance : has_volume ChemicalSubstance --> "* _recommended_" Volume : has_volume click Volume href "../Volume/" ChemicalSubstance : id ChemicalSubstance : other_identifier ChemicalSubstance --> "*" Identifier : other_identifier click Identifier href "../Identifier/" ChemicalSubstance : part_of ChemicalSubstance --> "*" Entity : part_of click Entity href "../Entity/" ChemicalSubstance : rdf_type ChemicalSubstance --> "0..1 _recommended_" DefinedTerm : rdf_type click DefinedTerm href "../DefinedTerm/" ChemicalSubstance : title ChemicalSubstance : type ChemicalSubstance --> "0..1" DefinedTerm : type click DefinedTerm href "../DefinedTerm/"

Inheritance

Entity [ ClassifierMixin]
- MaterialEntity [ Materialistic]
  - ChemicalSubstance

Slots

Name	Cardinality and Range	Description	Inheritance
has_concentration	* recommended Concentration	The slot to provide the Concentration of a ChemicalSubstance	direct
has_ph_value	* recommended PHValue	The slot to provide the PHValue of a ChemicalSubstance	direct
composed_of	* recommended ChemicalEntity	The slot to provide the chemical entities of which a ChemicalSubstance is com...	direct
has_molar_equivalent	* recommended MolarEquivalent	A slot to provide the MolarEquivalent of a ChemicalSubstance, such as the Dis...	direct
has_amount	* recommended AmountOfSubstance	The slot to provide the AmountConcentration of a ChemicalSubstance	direct
has_percentage_of_total	* recommended PercentageOfTotal	A slot to specify the percentage of a specific ChemicalSubstance in relation ...	direct
alternative_label	0..1 String	The slot to specify an alternative label, name or title for a MaterialEntity	Materialistic
has_physical_state	0..1 PhysicalStateEnum	The slot to specify the physical state of a MaterialEntity	Materialistic
has_temperature	* recommended Temperature	The slot to provide the Temperature of a MaterialEntity	Materialistic
has_mass	* recommended Mass	The slot to provide the Mass of a MaterialEntity	Materialistic
has_volume	* recommended Volume	The slot to provide the Volume of a MaterialEntity	Materialistic
has_density	* recommended Density	The slot to provide the Density of a MaterialEntity	Materialistic
has_pressure	* recommended Pressure	The slot to provide the Pressure of a MaterialEntity	Materialistic
title	0..1 String	The slot to provide a title for the Entity	Entity
description	0..1 String	The slot to provide a description for the Entity	Entity
id	1 Uriorcurie	A slot to provide an URI for an entity within this schema	Entity
other_identifier	* Identifier	A slot to provide a secondary identifier of the Entity	Entity
has_qualitative_attribute	* recommended QualitativeAttribute	The slot to relate a qualitative attribute to an EvaluatedEntity, EvaluatedAc...	Entity
has_quantitative_attribute	* recommended QuantitativeAttribute	The slot to relate a quantitative attribute to an EvaluatedEntity, EvaluatedA...	Entity
has_part	* recommended MaterialEntity	The slot to provide the parts of a MaterialEntity	Entity
part_of	* Entity	The slot to specify an Entity of which the Entity is a part	Entity
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

Mixin Usage

mixed into	description
DissolvingSubstance	A liquid ChemicalSubstance that dissolves or that is capable of dissolving a ...
Catalyst	A ChemicalSubstance or MaterialEntity that initiates or accelerates a Chemica...
SubstanceSample	A MaterialSample derived from a ChemicalSubstance that is of interest in an a...

Identifier and Mapping Information

Schema Source

from schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml

Mappings

Mapping Type	Mapped Value
self	CHEBI:59999
native	nmr_dcat_ap:ChemicalSubstance

LinkML Source

Direct

name: ChemicalSubstance
description: A MaterialEntity of constant composition, composed of chemical entities
  of the same type or of different types.
from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
is_a: MaterialEntity
mixin: true
slots:
- has_concentration
- has_ph_value
- composed_of
- has_molar_equivalent
- has_amount
- has_percentage_of_total
class_uri: CHEBI:59999

Induced

name: ChemicalSubstance
description: A MaterialEntity of constant composition, composed of chemical entities
  of the same type or of different types.
from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
is_a: MaterialEntity
mixin: true
attributes:
  has_concentration:
    name: has_concentration
    description: The slot to provide the Concentration of a ChemicalSubstance.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    is_a: has_quantitative_attribute
    slot_uri: SIO:000008
    alias: has_concentration
    owner: ChemicalSubstance
    domain_of:
    - ChemicalSubstance
    range: Concentration
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_ph_value:
    name: has_ph_value
    description: The slot to provide the PHValue of a ChemicalSubstance.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    is_a: has_quantitative_attribute
    slot_uri: SIO:000008
    alias: has_ph_value
    owner: ChemicalSubstance
    domain_of:
    - ChemicalSubstance
    range: PHValue
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  composed_of:
    name: composed_of
    description: The slot to provide the chemical entities of which a ChemicalSubstance
      is composed of.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    close_mappings:
    - AFX:0000940
    rank: 1000
    is_a: has_part
    slot_uri: BFO:0000051
    alias: composed_of
    owner: ChemicalSubstance
    domain_of:
    - ChemicalSubstance
    range: ChemicalEntity
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_molar_equivalent:
    name: has_molar_equivalent
    description: A slot to provide the MolarEquivalent of a ChemicalSubstance, such
      as the DissolvingSubstance, Starting Material or Reactant, within the context
      of a chemical reaction.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    is_a: has_quantitative_attribute
    slot_uri: SIO:000008
    alias: has_molar_equivalent
    owner: ChemicalSubstance
    domain_of:
    - ChemicalSubstance
    - StartingMaterial
    - Reagent
    - Catalyst
    range: MolarEquivalent
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_amount:
    name: has_amount
    description: The slot to provide the AmountConcentration of a ChemicalSubstance.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    is_a: has_quantitative_attribute
    slot_uri: SIO:000008
    alias: has_amount
    owner: ChemicalSubstance
    domain_of:
    - ChemicalSubstance
    range: AmountOfSubstance
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_percentage_of_total:
    name: has_percentage_of_total
    description: 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.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    is_a: has_quantitative_attribute
    slot_uri: SIO:000008
    alias: has_percentage_of_total
    owner: ChemicalSubstance
    domain_of:
    - ChemicalSubstance
    - DissolvingSubstance
    range: PercentageOfTotal
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  alternative_label:
    name: alternative_label
    description: The slot to specify an alternative label, name or title for a MaterialEntity.
    todos:
    - Should probably rather declared on Entity or in some common metadata mixin instead.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: skos:altLabel
    alias: alternative_label
    owner: ChemicalSubstance
    domain_of:
    - Materialistic
    range: string
  has_physical_state:
    name: has_physical_state
    description: The slot to specify the physical state of a MaterialEntity.
    todos:
    - Find out how to make this a subproperty of has_qualitative_attribute, as it
      currently throws the error 'physical_state enumerations cannot be inlined' due
      to the fact that we are using an enum here.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: SIO:000008
    alias: has_physical_state
    owner: ChemicalSubstance
    domain_of:
    - Materialistic
    range: PhysicalStateEnum
    multivalued: false
    inlined: false
  has_temperature:
    name: has_temperature
    description: The slot to provide the Temperature of a MaterialEntity.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    is_a: has_quantitative_attribute
    slot_uri: SIO:000008
    alias: has_temperature
    owner: ChemicalSubstance
    domain_of:
    - Materialistic
    - ChemicalReaction
    range: Temperature
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_mass:
    name: has_mass
    description: The slot to provide the Mass of a MaterialEntity.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    is_a: has_quantitative_attribute
    slot_uri: SIO:000008
    alias: has_mass
    owner: ChemicalSubstance
    domain_of:
    - Materialistic
    range: Mass
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_volume:
    name: has_volume
    description: The slot to provide the Volume of a MaterialEntity.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    is_a: has_quantitative_attribute
    slot_uri: SIO:000008
    alias: has_volume
    owner: ChemicalSubstance
    domain_of:
    - Materialistic
    range: Volume
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_density:
    name: has_density
    description: The slot to provide the Density of a MaterialEntity.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    is_a: has_quantitative_attribute
    slot_uri: SIO:000008
    alias: has_density
    owner: ChemicalSubstance
    domain_of:
    - Materialistic
    range: Density
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_pressure:
    name: has_pressure
    description: The slot to provide the Pressure of a MaterialEntity.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    is_a: has_quantitative_attribute
    slot_uri: SIO:000008
    alias: has_pressure
    owner: ChemicalSubstance
    domain_of:
    - Materialistic
    - ChemicalReaction
    range: Pressure
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  title:
    name: title
    description: The slot to provide a title for the Entity.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: dcterms:title
    alias: title
    owner: ChemicalSubstance
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - DefinedTerm
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  description:
    name: description
    description: The slot to provide a description for the Entity.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: dcterms:description
    alias: description
    owner: ChemicalSubstance
    domain_of:
    - 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
  id:
    name: id
    description: A slot to provide an URI for an entity within this schema.
    in_subset:
    - domain_agnostic_core
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    identifier: true
    alias: id
    owner: ChemicalSubstance
    domain_of:
    - Activity
    - AgenticEntity
    - Dataset
    - DefinedTerm
    - Document
    - Entity
    - LegalResource
    - LicenseDocument
    - Resource
    range: uriorcurie
    required: true
  other_identifier:
    name: other_identifier
    description: A slot to provide a secondary identifier of the Entity.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: adms:identifier
    alias: other_identifier
    owner: ChemicalSubstance
    domain_of:
    - Activity
    - AgenticEntity
    - Dataset
    - Entity
    range: Identifier
    required: false
    multivalued: 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
    in_subset:
    - domain_agnostic_core
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: dcterms:relation
    alias: has_qualitative_attribute
    owner: ChemicalSubstance
    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
    in_subset:
    - domain_agnostic_core
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: dcterms:relation
    alias: has_quantitative_attribute
    owner: ChemicalSubstance
    domain_of:
    - Activity
    - AgenticEntity
    - Entity
    range: QuantitativeAttribute
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_part:
    name: has_part
    description: The slot to provide the parts of a MaterialEntity.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: BFO:0000051
    alias: has_part
    owner: ChemicalSubstance
    domain_of:
    - Activity
    - AgenticEntity
    - Catalogue
    - Entity
    range: MaterialEntity
    recommended: true
    multivalued: true
    inlined_as_list: true
  part_of:
    name: part_of
    description: The slot to specify an Entity of which the Entity is a part.
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: dcterms:isPartOf
    alias: part_of
    owner: ChemicalSubstance
    domain_of:
    - Activity
    - AgenticEntity
    - Entity
    inverse: has_part
    range: Entity
    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://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: dcterms:type
    alias: type
    owner: ChemicalSubstance
    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://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: rdf:type
    alias: rdf_type
    owner: ChemicalSubstance
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: CHEBI:59999