Class: NMRSample

A SubstanceSample that has been prepared for chemical analysis by NMR.

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

Inheritance

Entity [ ClassifierMixin]
- EvaluatedEntity
  - MaterialSample [ Materialistic]
    - SubstanceSample [ ChemicalSubstance]
      - NMRSample

Slots

Name	Cardinality and Range	Description	Inheritance
has_concentration	* recommended Concentration	The slot to provide the Concentration of a ChemicalSubstance	ChemicalSubstance
has_ph_value	* recommended PHValue	The slot to provide the PHValue of a ChemicalSubstance	ChemicalSubstance
composed_of	1..* recommended CharacterizedCompound	The slot to provide the compound(s) of which an NMRSample is composed via the...	ChemicalSubstance
has_molar_equivalent	* recommended MolarEquivalent	A slot to provide the MolarEquivalent of a ChemicalSubstance, such as the Dis...	ChemicalSubstance
has_amount	* recommended AmountOfSubstance	The slot to provide the AmountConcentration of a ChemicalSubstance	ChemicalSubstance
has_percentage_of_total	* recommended PercentageOfTotal	A slot to specify the percentage of a specific ChemicalSubstance in relation ...	ChemicalSubstance
derived_from	0..1 Entity	The slot to specify the MaterialEntity or MaterialSample from which the NMRSa...	MaterialSample
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
was_generated_by	* Activity	A slot to provide the Activity which created the EvaluatedEntity	EvaluatedEntity
title	0..1 String	The slot to provide a title for the EvaluatedEntity	Entity
description	0..1 String	The slot to provide a description for the EvaluatedEntity	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 EvaluatedEntity	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 Entity	A slot to provide a part of the Entity	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

Usages

used by	used in	type	used
NMRAnalysisDataset	is_about_entity	range	NMRSample
NMRSpectroscopy	evaluated_entity	range	NMRSample

Comments

This class serves as an example for the way in which we want to build domain specific application profiles that are based on this DCAT-AP extension. It will thus be outsourced to a more appropriate location in the future.

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	NMR:1400128
native	nmr_dcat_ap:NMRSample

LinkML Source

Direct

name: NMRSample
description: A SubstanceSample that has been prepared for chemical analysis by NMR.
comments:
- This class serves as an example for the way in which we want to build domain specific
  application profiles that are based on this DCAT-AP extension. It will thus be outsourced
  to a more appropriate location in the future.
from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
is_a: SubstanceSample
slot_usage:
  composed_of:
    name: composed_of
    description: The slot to provide the compound(s) of which an NMRSample is composed
      via the peak assignment of an NMRSpectrum.
    range: CharacterizedCompound
    required: true
  derived_from:
    name: derived_from
    description: The slot to specify the MaterialEntity or MaterialSample from which
      the NMRSample was created.
class_uri: NMR:1400128

Induced

name: NMRSample
description: A SubstanceSample that has been prepared for chemical analysis by NMR.
comments:
- This class serves as an example for the way in which we want to build domain specific
  application profiles that are based on this DCAT-AP extension. It will thus be outsourced
  to a more appropriate location in the future.
from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
is_a: SubstanceSample
slot_usage:
  composed_of:
    name: composed_of
    description: The slot to provide the compound(s) of which an NMRSample is composed
      via the peak assignment of an NMRSpectrum.
    range: CharacterizedCompound
    required: true
  derived_from:
    name: derived_from
    description: The slot to specify the MaterialEntity or MaterialSample from which
      the NMRSample was created.
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: NMRSample
    domain_of:
    - ChemicalSubstance
    range: Concentration
    recommended: true
    multivalued: 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: NMRSample
    domain_of:
    - ChemicalSubstance
    range: PHValue
    recommended: true
    multivalued: true
    inlined_as_list: true
  composed_of:
    name: composed_of
    description: The slot to provide the compound(s) of which an NMRSample is composed
      via the peak assignment of an NMRSpectrum.
    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: NMRSample
    domain_of:
    - ChemicalSubstance
    range: CharacterizedCompound
    required: true
    recommended: true
    multivalued: 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: NMRSample
    domain_of:
    - ChemicalSubstance
    - StartingMaterial
    - Reagent
    - Catalyst
    range: MolarEquivalent
    recommended: true
    multivalued: 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: NMRSample
    domain_of:
    - ChemicalSubstance
    range: AmountOfSubstance
    recommended: true
    multivalued: 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: NMRSample
    domain_of:
    - ChemicalSubstance
    - DissolvingSubstance
    range: PercentageOfTotal
    recommended: true
    multivalued: true
    inlined_as_list: true
  derived_from:
    name: derived_from
    description: The slot to specify the MaterialEntity or MaterialSample from which
      the NMRSample was created.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    exact_mappings:
    - SIO:000244
    close_mappings:
    - BFO:0000050
    - dcterms:partOf
    rank: 1000
    slot_uri: prov:wasDerivedFrom
    alias: derived_from
    owner: NMRSample
    domain_of:
    - MaterialSample
    range: Entity
    inlined: true
    inlined_as_list: false
  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: NMRSample
    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: NMRSample
    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: NMRSample
    domain_of:
    - Materialistic
    - ChemicalReaction
    range: Temperature
    recommended: true
    multivalued: 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: NMRSample
    domain_of:
    - Materialistic
    range: Mass
    recommended: true
    multivalued: 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: NMRSample
    domain_of:
    - Materialistic
    range: Volume
    recommended: true
    multivalued: 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: NMRSample
    domain_of:
    - Materialistic
    range: Density
    recommended: true
    multivalued: 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: NMRSample
    domain_of:
    - Materialistic
    - ChemicalReaction
    range: Pressure
    recommended: true
    multivalued: true
    inlined_as_list: true
  was_generated_by:
    name: was_generated_by
    description: A slot to provide the Activity which created the EvaluatedEntity.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: prov:wasGeneratedBy
    alias: was_generated_by
    owner: NMRSample
    domain_of:
    - Dataset
    - EvaluatedEntity
    range: Activity
    multivalued: true
    inlined_as_list: true
  title:
    name: title
    description: The slot to provide a title for the EvaluatedEntity.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: dcterms:title
    alias: title
    owner: NMRSample
    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 EvaluatedEntity.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: dcterms:description
    alias: description
    owner: NMRSample
    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: NMRSample
    domain_of:
    - Activity
    - AgenticEntity
    - Dataset
    - DefinedTerm
    - Document
    - Entity
    - LegalResource
    - LicenseDocument
    - Resource
    range: uriorcurie
  other_identifier:
    name: other_identifier
    description: A slot to provide a secondary identifier of the EvaluatedEntity.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: adms:identifier
    alias: other_identifier
    owner: NMRSample
    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: NMRSample
    domain_of:
    - Activity
    - AgenticEntity
    - Entity
    range: QualitativeAttribute
    recommended: true
    multivalued: 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: NMRSample
    domain_of:
    - Activity
    - AgenticEntity
    - Entity
    range: QuantitativeAttribute
    recommended: true
    multivalued: true
    inlined_as_list: true
  has_part:
    name: has_part
    description: A slot to provide a part of the Entity.
    from_schema: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml
    rank: 1000
    slot_uri: BFO:0000051
    alias: has_part
    owner: NMRSample
    domain_of:
    - Activity
    - AgenticEntity
    - Catalogue
    - Entity
    range: Entity
    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: NMRSample
    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: NMRSample
    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: NMRSample
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: NMR:1400128