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haeussma committed Mar 6, 2024
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78 changes: 39 additions & 39 deletions specifications/enzymeml.md
Original file line number Diff line number Diff line change
Expand Up @@ -27,41 +27,41 @@ This is the root object that composes all objects found in an EnzymeML document.
- Type: datetime
- Description: Date the EnzymeML document was modified.
- creators
- Type: [Creator](#creator)
- Type: Creator
- Multiple: True
- Description: Contains all authors that are part of the experiment.
- vessels
- Type: [Vessel](#vessel)
- Type: Vessel
- Multiple: True
- Description: Contains all vessels that are part of the experiment.
- proteins
- Type: [Protein](#Protein)
- Type: Protein
- Multiple: True
- Description: Contains all proteins that are part of the experiment.
- complexes
- Type: [Complex](#Complex)
- Type: Complex
- Multiple: True
- Description: Contains all complexes that are part of the experiment.
- reactants
- Type: [Reactant](#Reactant)
- Type: Reactant
- Multiple: True
- Description: Contains all reactants that are part of the experiment.
- reactions
- Type: [Reaction](#reaction)
- Type: Reaction
- Multiple: True
- Description: Dictionary mapping from reaction IDs to reaction describing objects.
- Description: Dictionary mapping from reaction IDs to reaction-describing objects.
- measurements
- Type: [Measurement](#measurement)
- Type: Measurement
- Multiple: True
- Description: Contains measurements that describe outcomes of an experiment.
- files
- Type: [File](#file)
- Type: File
- Multiple: True
- Description: Contains files attached to the data model.
- global_parameters
- Type: [KineticParameter](#kineticparameter)
- Type: KineticParameter
- Multiple: True
- Description: Dictionary mapping from parameter IDs to global kinetic parameter describing objects.
- Description: Dictionary mapping from parameter IDs to global kinetic parameters describing objects.

## General information

Expand Down Expand Up @@ -116,7 +116,7 @@ This object is used to inherit basic attributes common to all species used in th
- Type: string
- Description: None
- __vessel_id__
- Type: @Vessel.id
- Type: string
- Description: None
- init_conc
- Type: float
Expand Down Expand Up @@ -159,7 +159,7 @@ This objects describes the proteins that were used or produced in the course of
- Description: Unique identifier referencing a protein entry at UniProt. Use this identifier to initialize the object from the UniProt database.
- Template_alias: UniProt ID
- __ontology__
- Type: [SBOTerm](#sboterm)
- Type: SBOTerm
- Description: None
- Default: SBOTerm.PROTEIN

Expand All @@ -172,13 +172,13 @@ This object describes complexes made of reactants and/or proteins that were used
- Multiple: True
- Description: Array of IDs the complex contains
- __ontology__
- Type: [SBOTerm](#sboterm)
- Type: SBOTerm
- Description: None
- Default: SBOTerm.MACROMOLECULAR_COMPLEX

### Reactant [_AbstractSpecies_]

This objects describes the reactants that were used or produced in the course of the experiment.
This object describes the reactants that were used or produced in the course of the experiment.

- smiles
- Type: string
Expand All @@ -192,8 +192,8 @@ This objects describes the reactants that were used or produced in the course of
- Type: string
- Description: Unique identifier of the CHEBI database. Use this identifier to initialize the object from the CHEBI database.
- __ontology__
- Type: [SBOTerm](#sboterm)
- Description: None
- Type: SBOTerm
- Description: SBO term defining the role of the given species in the reaction.
- Default: SBOTerm.SMALL_MOLECULE

## EnzymeReaction
Expand Down Expand Up @@ -227,7 +227,7 @@ This object describes a chemical or enzymatic reaction that was investigated in
- Inclusiveminimum: 0
- Inclusivemaximum: 14
- __ontology__
- Type: [SBOTerm](#sboterm)
- Type: SBOTerm
- Default: SBOTerm.BIOCHEMICAL_REACTION
- Description: Ontology defining the role of the given species.
- uri
Expand All @@ -237,30 +237,30 @@ This object describes a chemical or enzymatic reaction that was investigated in
- Type: string
- Description: Unique identifier of the author.
- model
- Type: [KineticModel](#kineticmodel)
- Description: Kinetic model decribing the reaction.
- Type: KineticModel
- Description: Kinetic model describing the reaction.
- educts
- Type: [ReactionElement](#reactionelement)
- Type: ReactionElement
- Multiple: True
- Description: List of educts containing ReactionElement objects.
- Template_alias: Educts
- products
- Type: [ReactionElement](#reactionelement)
- Type: ReactionElement
- Multiple: True
- Description: List of products containing ReactionElement objects.
- Template_alias: Products
- modifiers
- Type: [ReactionElement](#reactionelement)
- Type: ReactionElement
- Multiple: True
- Description: List of modifiers (Proteins, snhibitors, stimulators) containing ReactionElement objects.
- Description: List of modifiers (proteins, inhibitors, stimulators) containing ReactionElement objects.
- Template_alias: Modifiers

### ReactionElement

This object is part of the Reaction object and describes either an educt, product or modifier. The latter includes buffers, counter-ions as well as proteins/enzymes.
This object is part of the Reaction object and describes either an educt, product, or modifier. The latter includes buffers, counter-ions as well as proteins/enzymes.

- __species_id__
- Type: @AbstractSpecies.id
- Type: string
- Description: Internal identifier to either a protein or reactant defined in the EnzymeMLDocument.
- References: EnzymeMLDocument.reactants.id
- __stoichiometry__
Expand All @@ -272,7 +272,7 @@ This object is part of the Reaction object and describes either an educt, produc
- Description: Whether or not the concentration of this species remains constant.
- Default: False
- ontology
- Type: [SBOTerm](#sboterm)
- Type: SBOTerm
- Description: Ontology defining the role of the given species.

## Modelling
Expand All @@ -288,11 +288,11 @@ This object describes a kinetic model that was derived from the experiment.
- Type: string
- Description: Equation for the kinetic law.
- parameters
- Type: [KineticParameter](#kineticparameter)
- Type: KineticParameter
- Multiple: True
- Description: List of estimated parameters.
- ontology
- Type: [SBOTerm](#sboterm)
- Type: SBOTerm
- Description: Type of the estimated parameter.

### KineticParameter
Expand All @@ -319,7 +319,7 @@ This object describes the parameters of the kinetic model and can include all es
- Description: Lower bound of the estimated parameter.
- __is_global__
- Type: bool
- Description: Specifies if this parameter is a global parameter.
- Description: Specifies if this parameter is global for the entire EnzymeMLDocument.
- Default: False
- stdev
- Type: float
Expand All @@ -329,7 +329,7 @@ This object describes the parameters of the kinetic model and can include all es
- Description: Specifies if this parameter is constant
- Default: False
- ontology
- Type: [SBOTerm](#sboterm)
- Type: SBOTerm
- Description: Type of the estimated parameter.

## Time course data handling
Expand All @@ -355,7 +355,7 @@ This object describes the result of a measurement, which includes time course da
- Inclusiveminimum: 0
- Inclusivemaximum: 14
- species
- Type: [MeasurementData](#measurementdata)
- Type: MeasurementData
- Multiple: True
- Description: Species of the measurement.
- __global_time__
Expand All @@ -374,22 +374,22 @@ This object describes the result of a measurement, which includes time course da

### MeasurementData

This object describes a single entity of a measurement, which corresponds to one species. It also holds replicates which contain time course data.
This object describes a single entity of a measurement, which corresponds to one species. It also holds replicates that contain time course data.

- __init_conc__
- Type: float
- Description: Initial concentration of the measurement data.
- __unit__
- Type: string
- Description: The unit of the measurement data.
- Description: The unit of measurement data.
- __measurement_id__
- Type: string
- Description: Unique measurement identifier this dataset belongs to.
- species_id
- Type: @AbstractSpecies.id
- Type: string
- Description: The identifier for the described reactant.
- replicates
- Type: [Replicate](#replicate)
- Type: Replicate
- Multiple: True
- Description: A list of replicate objects holding raw data of the measurement.

Expand All @@ -404,7 +404,7 @@ This object contains the measured time course data as well as metadata to the re
- Type: string
- Description: Unique identifier of the measurement that the replicate is part of.
- __data_type__
- Type: [DataTypes](#datatypes)
- Type: DataTypes
- Description: Type of data that was measured (e.g. concentration)
- Default: DataTypes.CONCENTRATION
- __data_unit__
Expand Down Expand Up @@ -436,7 +436,7 @@ This object contains the measured time course data as well as metadata to the re

### File

This objects contains a files that has been attached to the document.
This object contains files that have been attached to the document.

- __name__
- Type: string
Expand All @@ -446,7 +446,7 @@ This objects contains a files that has been attached to the document.
- Description: Contents of the file
- __filetype__
- Type: string
- Description: Type of the file such as .xml, .json and so on
- Description: Type of the file such as .xml, .json, and so on

## Enumerations

Expand Down

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