General
MolarConcentration¶
description: The molar concentration of a component in a solution.
inherits from: nomad.datamodel.data.ArchiveSection
properties:
| name | type | |
|---|---|---|
| calculated_concentration | float |
The expected concentration calculated from the component moles and total volume.unit=mole / liter |
| measured_concentration | float |
The concentration observed or measured with some characterization technique.unit=mole / liter |
SolutionStorage¶
description: The storage conditions of the solution.
inherits from: nomad.datamodel.data.ArchiveSection
properties:
| name | type | |
|---|---|---|
| start_date | nomad.metainfo.data_type.Datetime |
The start date and time of the storage. |
| end_date | nomad.metainfo.data_type.Datetime |
The expiry date and time of the storage. |
| temperature | float |
The temperature of the storage.unit=kelvin |
| atmosphere | str |
The atmosphere of the storage. |
| comments | str |
BaseSolutionComponent¶
description: Base class for a component added to the solution.
inherits from: nomad.datamodel.metainfo.basesections.v1.Component
properties:
| name | type | |
|---|---|---|
| volume | float |
The volume of the liquid component.unit=liter |
SolutionComponent¶
description: A component added to the solution.
inherits from: nomad.datamodel.metainfo.basesections.v1.PureSubstanceComponent, BaseSolutionComponent
properties:
| name | type | |
|---|---|---|
| component_role | ['Solute', 'Solvent'] |
The role of the component added to the solution. |
| mass | float |
The mass of the component without the container. Can be calculated automatically if volume and density are available or if amount_of_substance and pure_substance.molecular_mass are available.unit=kilogram |
| amount_of_substance | float |
The number of elementary entities of the given substance. Can be calculated automatically if mass and pure_substance.molecular_mass are available.unit=mole |
| density | float |
The density of the liquid component.unit=gram / milliliter |
| molar_concentration | MolarConcentration |
sub-section |
| pure_substance | nomad.datamodel.metainfo.basesections.v1.PubChemPureSubstanceSection |
Section describing the pure substance that is the component.sub-section |
normalization:
Normalize method for the SolutionComponent section. Sets the mass if volume
and density are provided.
Args: archive (EntryArchive): A NOMAD archive. logger (BoundLogger): A structlog logger.
Solution¶
description: A homogeneous liquid mixture composed of two or more substances.
inherits from: nomad.datamodel.metainfo.basesections.v1.CompositeSystem, nomad.datamodel.data.EntryData
properties:
| name | type | |
|---|---|---|
| ph_value | float |
The pH value of the solution. |
| density | float |
The density of the solution.unit=gram / milliliter |
| mass | float |
The mass of the solution.unit=kilogram |
| calculated_volume | float |
The final expected volume of the solution, which is the sum of volume of its liquid components.unit=liter |
| measured_volume | float |
The volume of the solution as observed or measured.unit=liter |
| components | BaseSolutionComponent |
The components of the solutionsub-section, repeats |
| solvents | SolutionComponent |
The term applied to the whole initial liquid phase containing the extractant.sub-section, repeats |
| solutes | SolutionComponent |
The minor component of a solution which is regarded as having been dissolved by the solvent.sub-section, repeats |
| solution_storage | SolutionStorage |
The storage conditions of the solution.sub-section |
normalization:
Normalize method for the Solution section. Calculate the total volume of the
solution. Populates the solvents and solutes with the components based on the
component_role. If a component doesn't have pure_substance section, it is
skipped. In case of components that are solutions, the quantity of their
solvents and solutes is scaled based on their quantity used. Combines the
components with the same PubChem CID. Set the mass, density, and elemental
composition of the solution.
Args: archive (EntryArchive): A NOMAD archive. logger (BoundLogger): A structlog logger.
SolutionReference¶
description: A section used for referencing the Solution.
inherits from: nomad.datamodel.metainfo.basesections.v1.CompositeSystemReference
properties:
| name | type | |
|---|---|---|
| reference | Solution |
A reference to a NOMAD Solution entry. |
normalization:
Will attempt to fill the reference from the lab_id or vice versa.
SolutionComponentReference¶
description: A reference to the solution that is being used as a component.
inherits from: nomad.datamodel.metainfo.basesections.v1.SystemComponent, BaseSolutionComponent
properties:
| name | type | |
|---|---|---|
| system | Solution |
A reference to the solution. |
| mass | float |
The mass of the solution used.unit=kilogram |
normalization:
Normalize method for the SolutionComponentReference section. Sets the name and
volume of the component solution based on the reference.
Args: archive (EntryArchive): A NOMAD archive. logger (BoundLogger): A structlog logger.
SolutionPreparationStep¶
description: Base section for steps of a solution preparation process.
inherits from: nomad.datamodel.metainfo.basesections.v1.ProcessStep
MeasurementMethodology¶
description: Base section for measurement methodology. This class can be extended to describe specific measurement methodologies, associated errors bounds, and instrument used.
inherits from: nomad.datamodel.data.ArchiveSection
properties:
| name | type | |
|---|---|---|
| instrument | nomad.datamodel.metainfo.basesections.v1.InstrumentReference |
sub-section |
Pipetting¶
description: Section for pipetting of liquids.
inherits from: MeasurementMethodology
properties:
| name | type | |
|---|---|---|
| pipette_volume | float |
The volume of the pipette used.unit=liter |
Scaling¶
description: Section for scaling or weighing substances.
inherits from: MeasurementMethodology
properties:
| name | type | |
|---|---|---|
| precision | float |
The precision of the weighing instrument.unit=kilogram |
| container_mass | float |
The mass of the container.unit=kilogram |
| gross_mass | float |
The mass of the material including the container.unit=kilogram |
AddSolutionComponent¶
description: Step for adding a component to the solution.
inherits from: SolutionPreparationStep
properties:
| name | type | |
|---|---|---|
| solution_component | BaseSolutionComponent |
sub-section |
| measurement | MeasurementMethodology |
sub-section |
normalization:
Normalize method for the AddSolutionComponent section. Sets the name of the
step based on component name or component role.
Args: archive (EntryArchive): A NOMAD archive. logger (BoundLogger): A structlog logger.
Agitation¶
description: Generic agitation or mixing step for solution preparation.
inherits from: SolutionPreparationStep
properties:
| name | type | |
|---|---|---|
| temperature | float |
The temperature of the mixing process.unit=kelvin |
| container_type | str |
The type of container used for mixing. |
normalization:
Normalize method for the Agitation section. Sets the name of the step.
Args: archive (EntryArchive): A NOMAD archive. logger (BoundLogger): A structlog logger.
Sonication¶
description: Sonication step for solution preparation.
inherits from: Agitation
properties:
| name | type | |
|---|---|---|
| frequency | float |
The frequency of the sonication instrument.unit=hertz |
normalization:
Normalize method for the Agitation section. Sets the name of the step.
Args: archive (EntryArchive): A NOMAD archive. logger (BoundLogger): A structlog logger.
MechanicalStirring¶
description: Mechanical stirring step for solution preparation.
inherits from: Agitation
properties:
| name | type | |
|---|---|---|
| rotation_speed | float |
The rotation speed of the stirrer.unit=revolutions_per_minute |
normalization:
Normalize method for the Agitation section. Sets the name of the step.
Args: archive (EntryArchive): A NOMAD archive. logger (BoundLogger): A structlog logger.
SolutionPreparation¶
description: Section for describing steps of solution preparation.
inherits from: nomad.datamodel.metainfo.basesections.v1.Process, nomad.datamodel.data.EntryData
properties:
| name | type | |
|---|---|---|
| solution_name | str |
The name of the solution. |
| solution | SolutionReference |
sub-section |
| steps | SolutionPreparationStep |
Ordered list of steps of the solution preparation process.sub-section, repeats |
normalization:
Normalize method for the SolutionPreparation section. Sets the solution name,
creates a Solution section, and adds the solution components to it. Then,
creates an entry for the solution and adds a reference to it.
Args: archive (EntryArchive): A NOMAD archive. logger (BoundLogger): A structlog logger.