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Documentation for Molecule

Bases: BaseModel

has_retention_time property

Checks if the molecule has a retention time defined. And if so, it is assumed that the molecule is present in the chromatogram.

create_standard(areas, concs, conc_unit, ph, temperature, temp_unit='C', visualize=True)

Creates a linear standard from the molecule's calibration data.

Parameters:

Name Type Description Default
areas list[float]

The areas of the molecule.

required
concs list[float]

The concentrations of the molecule.

required
conc_unit UnitDefinitionAnnot

The unit of the concentration.

required
ph float

The pH of the solution.

required
temperature float

The temperature of the solution.

required
temp_unit UnitDefinitionAnnot

The unit of the temperature.

'C'
visualize bool

Whether to visualize the standard.

True

Returns:

Name Type Description
Calibration Calibration

The created Calibration instance.

from_standard(standard, init_conc, conc_unit) classmethod

Creates a Molecule instance from a Calibration instance.

Parameters:

Name Type Description Default
standard Calibration

The calibration instance to create the molecule from.

required
init_conc float

The initial concentration of the molecule.

required
conc_unit UnitDefinitionAnnot

The unit of the concentration.

required

Returns:

Name Type Description
Molecule Molecule

The created Molecule instance.

read_json(path) classmethod

Creates a Molecule instance from a JSON file.

Parameters:

Name Type Description Default
path str

The path to the JSON file.

required

Returns:

Name Type Description
Molecule Molecule

The created Molecule instance.

save_json(path)

Saves the Molecule instance to a JSON file.

Parameters:

Name Type Description Default
path str

The path to the JSON file.

required

Returns:

Type Description
None

None