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Reaction

Schema class name

In the CoreMeta4Cat schema this class is named CatalyticReaction (not Reaction) to avoid name conflicts with identically named classes in top-level profiles such as chemdcat-ap. The simplified name Reaction is used throughout this documentation for readability. When writing data files or referencing the class programmatically, always use the full schema name CatalyticReaction.

The Reaction data class defines metadata required to document catalytic testing procedures, reactor configurations, operating conditions, and analytical methods. It provides structured descriptors necessary to contextualize catalytic performance data.

Core fields include reactor design type, operational parameters, and product identification and quantification methods. The class also specifies metadata required to report and evaluate catalyst performance metrics, enabling structured comparison across experimental studies.

CURIE: SIO:010345

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  • Description:A short description for Comprehension purposes

  • Data Type: This specifies exactly what kind of information belongs in this field. Most simply, it could be a direct value, such as a number (float) or a piece of text (string). However, the Data Type can also point to another Class in the schema. When this happens, the field is not just a single value; it becomes a structured container. Designating a Class as the Data Type causes the field to contain a complete structured record, defined entirely by its own comprehensive collection of specific fields. Consequently, this allows for the systematic construction of complex data structures via organized, nested information layers within the broader schema architecture.

  • Cardinality: This controls how many entries a specific data field must have. It defines if a field is required or optional, and whether it can accept a single value versus a list of multiple values.

  • CURIE: A CURIE (Compact URI) is a short, easy-to-read reference that acts as a useful shortcut for a long, complex web address. Instead of seeing a full URL, you will see a two-part reference like gene:symbol, where the parts are separated by a colon. The first part is the prefix (a short code for the source website), and the second is the local identifier for the specific item. This structure is much easier to read and type, making the schema less cluttered and reducing errors. The full web link (URI) for the CURIE is always available if you click the provided link.

  • Schema Reference: This link directs you to the complete, technical documentation for this part of the schema. This detailed view is generated automatically by LinkML's documentation tool and provides all underlying rules, data types, and complex relationships for expert users and developers.

  • Slots: A Slot represents an individual data field or attribute that belongs to a specific Class (entity type) within the schema. If a Class defines an entity like 'Book', the Slots define the individual pieces of information about that book, such as the 'title', 'author', and 'ISBN'. Essentially, Slots are the essential building blocks that define the characteristics and permissible data for every record in the schema.

  • Enumerations: Often called an Enum, Enumerations are a predefined, fixed list of permissible values that a Slot can accept. It is used to strictly limit the available choices for a data field to ensure consistency and prevent errors. For example, a 'Status' field might be restricted to the Enumeration list of only 'Active', 'Inactive', or 'Pending'. Any data entered that is not on this limited list is considered invalid by the schema.

Slots

catalyst quantity (Mandatory, Multivalued)

Description: Mass of catalyst loaded into the reactor.

Data Type: Mass

Cardinality: Mandatory, Multivalued

CURIE: coremeta4cat:catalyst_quantity

Schema Reference: catalyst_quantity

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reactant (Mandatory, Multivalued)

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.

Data Type: ChemicalEntity

Cardinality: Mandatory, Multivalued

CURIE: VOC4CAT:0000101

Schema Reference: reactant

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catalyst type (Recommended, Multivalued)

Description: Type of catalyst used (e.g. heterogeneous, homogeneous, biocatalyst). For heterogeneous catalysts, use voc4cat terms where available.

Data Type: string

Cardinality: Recommended, Multivalued

CURIE: VOC4CAT:0007014

Schema Reference: catalyst_type

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reactor temperature range (Optional, Multivalued)

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.

Data Type: QuantitativeRange

Cardinality: Optional, Multivalued

CURIE: VOC4CAT:0007032

Schema Reference: reactor_temperature_range

Data Type Class Details:

QuantitativeRange

Description: A quantitative property expressed as a range between a lower and upper bound, sharing a common unit. Used where an experiment operates over a range of conditions (e.g. a temperature sweep, a feed concentration window).

Aligned to qudt:Quantity (as in the DCAT-AP-PLUS QuantitativeAttribute pattern) but with min_value / max_value instead of a single value to represent an interval rather than a point value. Provide the shared unit as a QUDT DefinedTerm.

CURIE: qudt:Quantity

Schema Reference: QuantitativeRange

Slots

title (Optional)

Description: No description available

Data Type: string

Cardinality: Optional

Schema Reference: title

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description (Optional)

Description: No description available

Data Type: string

Cardinality: Optional

Schema Reference: description

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has atmosphere (Optional, Multivalued)

Description: Gaseous environment or atmospheric conditions during a process.

Data Type: Atmosphere

Cardinality: Optional, Multivalued

CURIE: SIO:000008

Schema Reference: has_atmosphere

Data Type Class Details:

Atmosphere

Description: A qualitative descriptor of the gaseous environment or atmospheric conditions during a process (e.g. "air", "N2", "5% H2/Ar").

CURIE: coremeta4cat:Atmosphere

Schema Reference: Atmosphere

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Possible Subclasses / Enumerations of Atmosphere:

CalcinationGaseousEnvironment

Description: The specific gaseous environment maintained during a calcination step (e.g. "air", "N2", "10% O2/N2").

CURIE: VOC4CAT:0000055

Schema Reference: CalcinationGaseousEnvironment

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experiment pressure (Optional, Multivalued)

Description: Total pressure in the reactor during the experiment.

Data Type: Pressure

Cardinality: Optional, Multivalued

CURIE: VOC4CAT:0000118

Schema Reference: experiment_pressure

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feed composition range (Optional, Multivalued)

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.

Data Type: QuantitativeRange

Cardinality: Optional, Multivalued

CURIE: coremeta4cat:feed_composition_range

Schema Reference: feed_composition_range

Data Type Class Details:

QuantitativeRange

Description: A quantitative property expressed as a range between a lower and upper bound, sharing a common unit. Used where an experiment operates over a range of conditions (e.g. a temperature sweep, a feed concentration window).

Aligned to qudt:Quantity (as in the DCAT-AP-PLUS QuantitativeAttribute pattern) but with min_value / max_value instead of a single value to represent an interval rather than a point value. Provide the shared unit as a QUDT DefinedTerm.

CURIE: qudt:Quantity

Schema Reference: QuantitativeRange

Slots

title (Optional)

Description: No description available

Data Type: string

Cardinality: Optional

Schema Reference: title

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description (Optional)

Description: No description available

Data Type: string

Cardinality: Optional

Schema Reference: description

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has experiment duration (Optional)

Description: Total duration of the experiment or measurement run.

Data Type: Duration

Cardinality: Optional

CURIE: SIO:000008

Schema Reference: has_experiment_duration

Data Type Class Details:

Duration

Description: A quantitative measure of elapsed time (duration of a process step).

CURIE: qudt:Quantity

Schema Reference: Duration

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product identification method (Mandatory, Multivalued)

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.

Data Type: ProductIdentificationMethod

Cardinality: Mandatory, Multivalued

CURIE: coremeta4cat:product_identification_method

Schema Reference: product_identification_method

Data Type Class Details:

ProductIdentificationMethod

Description: 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.

CURIE: OBI:0000272

Schema Reference: ProductIdentificationMethod

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carried out by (Mandatory, Multivalued)

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).

Data Type: ChemicalReactor

Cardinality: Mandatory, Multivalued

Schema Reference: carried_out_by

Data Type Class Details:

ChemicalReactor

Abstract Class

Description: Abstract Device subclass representing a catalytic reactor vessel.

Reactor is more specific than the general Device (AgenticEntity): it restricts carried_out_by on Reaction to dedicated reactor equipment. This semantic distinction separates analytical instruments (Device) from reaction vessels (Reactor) in the carried_out_by relationship.

Concrete subclasses (FixedBedReactor, CSTR, PlugFlowReactor, …) specify reactor geometry and operating mode. Linked from Reaction via carried_out_by (restricted to range: Reactor).

CURIE: VOC4CAT:0007018

Schema Reference: ChemicalReactor

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Possible Subclasses / Enumerations of ChemicalReactor:

ElectrochemicalReactor

Description: Electrochemical reactor used in electrocatalytic experiments, including H-cells, flow cells, and membrane electrode assemblies.

CURIE: VOC4CAT:0000193

Schema Reference: ElectrochemicalReactor

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CSTR

Description: Continuous stirred tank reactor (CSTR) — a well-mixed, continuous-flow reactor operating at steady state.

CURIE: VOC4CAT:0007019

Schema Reference: CSTR

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PlugFlowReactor

Description: Plug flow reactor (PFR) — a tubular reactor in which reactant composition varies along the axis with no axial mixing.

CURIE: VOC4CAT:0007102

Schema Reference: PlugFlowReactor

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Autoclave

Description: Autoclave reactor — a sealed pressure vessel for batch reactions at elevated temperature and/or pressure.

CURIE: NCIT:C93052

Schema Reference: Autoclave

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SlurryReactor

Description: Slurry reactor — a three-phase reactor in which catalyst particles are suspended in a liquid phase through which gas is bubbled.

CURIE: coremeta4cat:SlurryReactor

Schema Reference: SlurryReactor

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Microreactor

Description: Microreactor — a miniaturised flow reactor with characteristic dimensions in the sub-millimetre range, enabling precise thermal control and rapid screening.

CURIE: VOC4CAT:0000234

Schema Reference: Microreactor

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FixedBedReactor

Description: Fixed bed reactor — a tubular reactor packed with a stationary catalyst bed. The most common reactor type in heterogeneous catalysis testing.

CURIE: coremeta4cat:FixedBedReactor

Schema Reference: FixedBedReactor

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FluidizedBedReactor

Description: Fluidized bed reactor — a reactor in which the catalyst particles are suspended in an upward-flowing gas or liquid stream.

CURIE: coremeta4cat:FluidizedBedReactor

Schema Reference: FluidizedBedReactor

Slots

gas distributor type (Optional, Multivalued)

Description: Type or design of the gas distributor plate in a fluidized bed reactor.

Data Type: string

Cardinality: Optional, Multivalued

CURIE: coremeta4cat:gas_distributor_type

Schema Reference: gas_distributor_type

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bed expansion height (Optional, Multivalued)

Description: Height of bed expansion above the settled bed height under operating conditions.

Data Type: float

Cardinality: Optional, Multivalued

CURIE: coremeta4cat:bed_expansion_height

Schema Reference: bed_expansion_height

Unit: cm

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bubble size distribution (Optional)

Description: Description or characterization of bubble size distribution in the fluidized bed.

Data Type: string

Cardinality: Optional

CURIE: coremeta4cat:bubble_size_distribution

Schema Reference: bubble_size_distribution

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product identification method (Mandatory, Multivalued)

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.

Data Type: ProductIdentificationMethod

Cardinality: Mandatory, Multivalued

CURIE: coremeta4cat:product_identification_method

Schema Reference: product_identification_method

Data Type Class Details:

ProductIdentificationMethod

Description: 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.

CURIE: OBI:0000272

Schema Reference: ProductIdentificationMethod

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