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Documentation for ChromAnalyzer

Bases: BaseModel

add_molecule(molecule, init_conc=None, conc_unit=None, retention_tolerance=None)

Adds a molecule to the list of species, allowing to update the initial concentration, concentration unit, and retention time tolerance.

Parameters:

Name	Type	Description	Default
molecule	Molecule	The molecule object to be added.	required
init_conc	float | None	The initial concentration of the molecule. Defaults to None.	None
conc_unit	UnitDefinition | None	The unit of the concentration. Defaults to None.	None
retention_tolerance	float | None	Retention time tolerance for peak annotation in minutes. Defaults to None.	None

add_molecule_from_standard(standard, init_conc, conc_unit)

Adds a molecule to the list of species based on a Standard object.

add_protein(protein, init_conc=None, conc_unit=None)

Adds a protein to the list of proteins or updates an existing protein based on the pubchem_cid of the molecule.

Parameters:

Name	Type	Description	Default
protein	Protein	The protein object to be added.	required

add_standard(molecule, concs, conc_unit, wavelength=None, visualize=True)

Creates a standard curve for a molecule based on the peak areas and concentrations.

Parameters:

Name	Type	Description	Default
molecule	Molecule	The molecule for which the standard curve should be created.	required
concs	list[float]	List of concentrations of the molecule matching the order of the measurements in the ChromAnalyzer.	required
conc_unit	UnitDefinition	description	required
wavelength	float | None	The wavelength of the detector. Defaults to None.	None
visualize	bool	If True, the standard curve is visualized. Defaults to True.	True

add_to_enzymeml(enzdoc, calculate_concentration=True, extrapolate=False)

Adds the data from the ChromAnalyzer to an existing EnzymeML document.

Parameters:

Name	Type	Description	Default
enzdoc	EnzymeMLDocument	The EnzymeML document to which the data should be added.	required
calculate_concentration	bool	If True, the concentrations of the species are calculated. Defaults to True.	True
extrapolate	bool	If True, the concentrations are extrapolated to if the measured peak areas are outside the calibration range. Defaults to False.	False

Returns:

Name	Type	Description
EnzymeMLDocument	EnzymeMLDocument	The updated EnzymeML document.

define_internal_standard(id, pubchem_cid, name, init_conc, conc_unit, retention_time, retention_tolerance=0.1, wavelength=None)

Defines an molecule as the internal standard for concentration calculation.

Parameters:

Name	Type	Description	Default
id	str	Internal identifier of the molecule such as s0 or asd45.	required
pubchem_cid	int	PubChem CID of the molecule.	required
name	str	Name of the internal standard molecule.	required
init_conc	float	Initial concentration of the internal standard.	required
conc_unit	UnitDefinition	Unit of the concentration.	required
retention_time	float	Retention time of the internal standard in minutes.	required
retention_tolerance	float	Retention time tolerance for peak annotation in minutes. Defaults to 0.1.	0.1
wavelength	float | None	Wavelength of the detector on which the molecule was detected. Defaults to None.	None

define_molecule(id, pubchem_cid, retention_time, retention_tolerance=0.1, init_conc=None, conc_unit=None, name=None, wavelength=None)

Defines and adds a molecule to the list of molecules.

Parameters:

Name	Type	Description	Default
id	str	Internal identifier of the molecule such as s0 or asd45.	required
pubchem_cid	int	PubChem CID of the molecule.	required
retention_time	float	Retention time tolerance for peak annotation in minutes.	required
retention_tolerance	float	Retention time tolerance for peak annotation in minutes. Defaults to 0.1.	0.1
init_conc	float | None	Initial concentration of the molecule. Defaults to None.	None
conc_unit	UnitDefinition | None	Unit of the concentration. Defaults to None.	None
name	str | None	Name of the molecule. If not provided, the name is retrieved from the PubChem database. Defaults to None.	None
wavelength	float | None	Wavelength of the detector on which the molecule was detected. Defaults to None.	None

Returns:

Name	Type	Description
Molecule	Molecule	The molecule object that was added to the list of species.

define_protein(id, name, init_conc, conc_unit, sequence=None, organism=None, organism_tax_id=None, constant=True)

Adds a protein to the list of proteins or updates an existing protein based on the pubchem_cid of the molecule.

Parameters:

Name	Type	Description	Default
id	str	Internal identifier of the protein such as p0 or asd45.	required
name	str	Name of the protein.	required
init_conc	float	Initial concentration of the protein.	required
conc_unit	UnitDefinition	Unit of the concentration.	required
sequence	str	Amino acid sequence of the protein. Defaults to None.	None
organism	str	Name of the organism. Defaults to None.	None
organism_tax_id	int	NCBI taxonomy ID of the organism. Defaults to None.	None
constant	bool	Boolean indicating whether the protein concentration is constant. Defaults to True.	True

from_json(path) classmethod

Load an instance of the class from a JSON file.

Parameters:

Name	Type	Description	Default
path	str	The file path to the JSON file.	required

Returns:

Type	Description
	An instance of the class populated with data from the JSON file.

Raises:

Type	Description
FileNotFoundError	If the specified file does not exist.
JSONDecodeError	If the file contains invalid JSON.

process_chromatograms(prominence=0.03, min_retention_time=None, max_retention_time=None, **hplc_py_kwargs)

Processes the chromatograms using the hplc-py library.

Info

Please consider using OpenChrom or other chromatography software to calculate peak areas. Especially for complex chromatograms, the results may be more accurate.

Parameters:

Name	Type	Description	Default
prominence	float	The prominence of the peaks to be detected. Defaults to 0.03.	0.03
min_retention_time	float | None	The minimum retention time to be considered in the peak detection. Defaults to None.	None
max_retention_time	float | None	The maximum retention time to be considered in the peak detection. Defaults to None.	None
hplc_py_kwargs		Keyword arguments to be passed to the fit_peaks method of the hplc-py library. For more information, visit the HPLC-Py Documentation.	{}

read_agilent(path, ph, temperature, id=None, name='Chromatographic measurement', reaction_times=None, time_unit=None, temperature_unit=C, silent=False) classmethod

Reads chromatographic data from an Agilent .csv or .txt file.

Parameters:

Name	Type	Description	Default
path	str	Path to the directory containing the Agilent files.	required
ph	float	pH value of the measurement.	required
temperature	float	Temperature of the measurement.	required
id	str	Unique identifier of the ChromAnalyzer object. If not provided, the path is used as ID.	None
name	str	Name the measurement. Defaults to "Chromatographic measurement".	'Chromatographic measurement'
reaction_times	list[float]	List of reaction times, corresponding to each measurement. If not provided, reaction times must be part of the file names.	None
time_unit	UnitDefinition	Unit of the time values. If the reaction times are part of the file name, this argument can be omitted.	None
temperature_unit	UnitDefinition	Unit of the temperature. Defaults to Celsius (C).	C
silent	bool	If True, no success message is printed. Defaults to False.	False

Returns:

Name	Type	Description
ChromAnalyzer	ChromAnalyzer	ChromAnalyzer object containing the measurements.

read_asm(path, ph, temperature, id=None, name='Chromatographic measurement', reaction_times=None, time_unit=None, temperature_unit=C, silent=False) classmethod

Reads chromatographic from a directory, containing Allotrope Simple Model (ASM) files. Measurements are assumed to be named alphabetically, allowing sorting by file name.

Tip

The reaction time ad the corresponding unit can be part of the file name of each individual ASM file. In this case, the reaction_times and time_unit arguments can be omitted. units can be defined as sec, second, min, minute, or hour. Examples for valid file names are m0 12.5 min.json, m0 12 min, m0 12.5 minutes, m0 12.5min, m0 50mins.json, m0 50.12 seconds.json, m0_50sec.json.

Parameters:

Name	Type	Description	Default
path	str	Path to the directory containing the ASM files.	required
ph	float	pH value of the measurement.	required
temperature	float	Temperature of the measurement.	required
id	str	Unique identifier of the ChromAnalyzer object. If not provided, the path is used as ID.	None
name	str	Name the measurement. Defaults to "Chromatographic measurement".	'Chromatographic measurement'
reaction_times	list[float]	List of reaction times, corresponding to each measurement in the directory.	None
time_unit	UnitDefinition	Unit of the time values.	None
temperature_unit	UnitDefinition	description. Defaults to C.	C
silent	bool	If True, no success message is printed. Defaults to False.	False

Returns:

Name	Type	Description
ChromAnalyzer	ChromAnalyzer	ChromAnalyzer object containing the measurements.

read_chromeleon(path, ph, temperature, id=None, name='Chromatographic measurement', reaction_times=None, time_unit=None, temperature_unit=C, silent=False) classmethod

Reads chromatographic data from an Agilent .csv or .txt file.

Parameters:

Name	Type	Description	Default
path	str	Path to the directory containing the Agilent files.	required
ph	float	pH value of the measurement.	required
temperature	float	Temperature of the measurement.	required
id	str	Unique identifier of the ChromAnalyzer object. If not provided, the path is used as ID.	None
name	str	Name the measurement. Defaults to "Chromatographic measurement".	'Chromatographic measurement'
reaction_times	list[float]	List of reaction times, corresponding to each measurement. If not provided, reaction times must be part of the file names.	None
time_unit	UnitDefinition	Unit of the time values. If the reaction times are part of the file name, this argument can be omitted.	None
temperature_unit	UnitDefinition	Unit of the temperature. Defaults to Celsius (C).	C
silent	bool	If True, no success message is printed. Defaults to False.	False

Returns:

Name	Type	Description
ChromAnalyzer	ChromAnalyzer	ChromAnalyzer object containing the measurements.

read_shimadzu(path, ph, temperature, id=None, name='Chromatographic measurement', reaction_times=None, time_unit=None, temperature_unit=C, silent=False) classmethod

Reads chromatographic data from a directory containing Shimadzu files. Measurements are assumed to be named alphabetically, allowing sorting by file name.

Parameters:

Name	Type	Description	Default
path	str	Path to the directory containing the Shimadzu files.	required
ph	float	pH value of the measurement.	required
temperature	float	Temperature of the measurement.	required
id	str	Unique identifier of the ChromAnalyzer object. If not provided, the path is used as ID.	None
name	str	Name the measurement. Defaults to "Chromatographic measurement".	'Chromatographic measurement'
reaction_times	list[float]	List of reaction times, corresponding to each measurement in the directory.	None
time_unit	UnitDefinition	Unit of the time values. If the reaction times are part of the file name, this argument can be omitted.	None
temperature_unit	UnitDefinition	Unit of the temperature. Defaults to Celsius (C).	C
silent	bool	If True, no success message is printed. Defaults to False.	False

Returns:

Name	Type	Description
ChromAnalyzer	ChromAnalyzer	ChromAnalyzer object containing the measurements.

to_enzymeml(name, calculate_concentration=True, extrapolate=False)

Creates an EnzymeML document from the data in the ChromAnalyzer.

Parameters:

Name	Type	Description	Default
name	str	Name of the EnzymeML document.	required
calculate_concentration	bool	If True, the concentrations of the species are calculated. Defaults to True.	True
extrapolate	bool	If True, the concentrations are extrapolated to if the measured peak areas are outside the calibration range. Defaults to False.	False

Returns:

Name	Type	Description
EnzymeMLDocument	EnzymeMLDocument	description

to_json(path)

Serialize the instance to a JSON file. Parameters: path (str or Path): The file path where the JSON data will be saved. If the parent directory does not exist, it will be created. Returns: None: This method does not return a value. It writes the instance's attributes to a JSON file at the specified path.

visualize_all(assigned_only=False, dark_mode=False)

Plots the fitted peaks of the chromatograms in an interactive figure.

Parameters:

Name	Type	Description	Default
assigned_only	bool	If True, only the peaks that are assigned to a molecule are plotted. Defaults to False.	False
dark_mode	bool	If True, the figure is displayed in dark mode. Defaults to False.	False

Returns:

Type	Description
Figure	go.Figure: description

visualize_spectra(dark_mode=False)

Plots all chromatograms in the ChromAnalyzer in a single plot.

Parameters:

Name	Type	Description	Default
dark_mode	bool	If True, the figure is displayed in dark mode. Defaults to False.	False

Returns:

Type	Description
Figure	go.Figure: The plotly figure object.