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
|
UnitDefinitionAnnot | 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 Calibration
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, 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 |
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
|
define_molecule(id, pubchem_cid, retention_time, retention_tolerance=0.1, init_conc=None, conc_unit=None, name=None, wavelength=None, is_internal_standard=False)
Defines and adds a molecule to the list of molecules.
Parameters:
Name | Type | Description | Default |
---|---|---|---|
id
|
str
|
Internal identifier of the molecule, such as |
required |
pubchem_cid
|
int
|
PubChem CID of the molecule, which uniquely identifies the compound. |
required |
retention_time
|
Optional[float]
|
Retention time for peak annotation in minutes. If the molecule is not detected in the chromatograms, this can be set to None. |
required |
retention_tolerance
|
float
|
Tolerance in minutes for retention time used in peak annotation. Defaults to 0.1. |
0.1
|
init_conc
|
Optional[float]
|
Initial concentration of the molecule. If not provided, it defaults to None. |
None
|
conc_unit
|
Optional[str]
|
Unit of the initial concentration. If not provided, it defaults to None. |
None
|
name
|
Optional[str]
|
Name of the molecule. If not provided, the name is fetched from the PubChem database. Defaults to None. |
None
|
wavelength
|
Optional[float]
|
Wavelength of the detector where the molecule was detected. If not provided, it defaults to None. |
None
|
is_internal_standard
|
bool
|
If True, the molecule is used as internal standard. Defaults to False. |
False
|
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 |
required |
name
|
str
|
Name of the protein. |
required |
init_conc
|
float
|
Initial concentration of the protein. |
required |
conc_unit
|
str
|
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 |
---|---|
ChromAnalyzer
|
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. |
read_agilent(path, ph, temperature, temperature_unit='C', mode=None, values=None, unit=None, id=None, name='Chromatographic measurement', silent=False)
classmethod
Reads Agilent Report.txt
or RESULTS.csv
files within a *.D
directories within the specified path.
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 |
temperature_unit
|
UnitDefinitionAnnot
|
Unit of the temperature. Defaults to Celsius (C). |
'C'
|
mode
|
Optional[Literal['timecourse', 'calibration']]
|
Mode of the data. If "timecourse",
|
None
|
values
|
list[float]
|
A list of reaction times (for "timecourse" mode) or concentrations (for "calibration" mode), corresponding to each measurement in the directory. |
None
|
unit
|
UnitDefinitionAnnot
|
Unit of the |
None
|
id
|
str
|
Unique identifier of the ChromAnalyzer object. If not provided, the |
None
|
name
|
str
|
Name of the measurement. Defaults to "Chromatographic measurement". |
'Chromatographic measurement'
|
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, temperature_unit='C', mode=None, values=None, unit=None, id=None, name='Chromatographic measurement', silent=False)
classmethod
Reads chromatographic data from a directory containing Allotrope Simple Model (ASM) json 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 ASM files. |
required |
ph
|
float
|
pH value of the measurement. |
required |
temperature
|
float
|
Temperature of the measurement. |
required |
temperature_unit
|
UnitDefinitionAnnot
|
Unit of the temperature. Defaults to Celsius (C). |
'C'
|
mode
|
Optional[Literal['timecourse', 'calibration']]
|
Mode of the data. If "timecourse",
|
None
|
values
|
list[float]
|
A list of reaction times (for "timecourse" mode) or concentrations (for "calibration" mode), corresponding to each measurement in the directory. |
None
|
unit
|
UnitDefinitionAnnot
|
Unit of the |
None
|
id
|
str
|
Unique identifier of the ChromAnalyzer object. If not provided, the |
None
|
name
|
str
|
Name of the measurement. Defaults to "Chromatographic measurement". |
'Chromatographic measurement'
|
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, temperature_unit='C', mode=None, values=None, unit=None, id=None, name='Chromatographic measurement', silent=False)
classmethod
Reads Chromeleon txt files from a directory. The files in the directory are assumed to be of one calibration or timecourse measurement series.
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 |
temperature_unit
|
UnitDefinitionAnnot
|
Unit of the temperature. Defaults to Celsius (C). |
'C'
|
mode
|
Optional[Literal['timecourse', 'calibration']]
|
Mode of the data. If "timecourse",
|
None
|
values
|
list[float]
|
A list of reaction times (for "timecourse" mode) or concentrations (for "calibration" mode), corresponding to each measurement in the directory. |
None
|
unit
|
UnitDefinitionAnnot
|
Unit of the |
None
|
id
|
str
|
Unique identifier of the ChromAnalyzer object. If not provided, the |
None
|
name
|
str
|
Name of the measurement. Defaults to "Chromatographic measurement". |
'Chromatographic measurement'
|
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_csv(path, mode, ph, temperature, temperature_unit, retention_time_col_name, peak_area_col_name, id=None, values=None, unit=None, silent=False)
classmethod
Reads chromatographic data from a CSV file.
Parameters:
Name | Type | Description | Default |
---|---|---|---|
path
|
str
|
Path to the CSV file. |
required |
mode
|
Literal['timecourse', 'calibration']
|
Mode of the data. |
required |
values
|
Optional[list[float]]
|
List of values. Defaults to None. |
None
|
unit
|
Optional[UnitDefinitionAnnot]
|
Unit of the values. Defaults to None. |
None
|
ph
|
float
|
pH value of the measurement. |
required |
temperature
|
float
|
Temperature of the measurement. |
required |
temperature_unit
|
UnitDefinitionAnnot
|
Unit of the temperature. |
required |
retention_time_col_name
|
str
|
Name of the retention time column. |
required |
peak_area_col_name
|
str
|
Name of the peak area column. |
required |
id
|
str
|
Unique identifier of the ChromAnalyzer object. If not provided, the |
None
|
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, temperature_unit='C', mode=None, values=None, unit=None, id=None, name='Chromatographic measurement', 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 |
temperature_unit
|
UnitDefinitionAnnot
|
Unit of the temperature. Defaults to Celsius (C). |
'C'
|
mode
|
Optional[Literal['timecourse', 'calibration']]
|
Mode of the data. If "timecourse",
|
None
|
values
|
list[float]
|
A list of reaction times (for "timecourse" mode) or concentrations (for "calibration" mode), corresponding to each measurement in the directory. |
None
|
unit
|
UnitDefinitionAnnot
|
Unit of the |
None
|
id
|
str
|
Unique identifier of the ChromAnalyzer object. If not provided, the |
None
|
name
|
str
|
Name of the measurement. Defaults to "Chromatographic measurement". |
'Chromatographic measurement'
|
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_thermo(path, ph, temperature, temperature_unit='C', mode=None, values=None, unit=None, id=None, name='Chromatographic measurement', silent=False)
classmethod
Reads chromatographic data from a directory containing Thermo Scientific TX0 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 TX0 files. |
required |
ph
|
float
|
pH value of the measurement. |
required |
temperature
|
float
|
Temperature of the measurement. |
required |
temperature_unit
|
UnitDefinitionAnnot
|
Unit of the temperature. Defaults to Celsius (C). |
'C'
|
mode
|
Optional[Literal['timecourse', 'calibration']]
|
Mode of the data. If "timecourse",
|
None
|
values
|
list[float]
|
A list of reaction times (for "timecourse" mode) or concentrations (for "calibration" mode), corresponding to each measurement in the directory. |
None
|
unit
|
UnitDefinitionAnnot
|
Unit of the |
None
|
id
|
str
|
Unique identifier of the ChromAnalyzer object. If not provided, the |
None
|
name
|
str
|
Name of the measurement. Defaults to "Chromatographic measurement". |
'Chromatographic measurement'
|
silent
|
bool
|
If True, no success message is printed. Defaults to False. |
False
|
Returns:
Name | Type | Description |
---|---|---|
ChromAnalyzer |
ChromAnalyzer
|
ChromAnalyzer object containing the measurements. |
set_dilution_factor(dilution_factor)
Sets the dilution factor for all 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 | 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(n_cols=2, figsize=(15, 10), show_peaks=True, show_processed=False, rt_min=None, rt_max=None, save_path=None, assigned_only=False, overlay=False)
Creates a matplotlib figure with subplots for each measurement.
Parameters:
Name | Type | Description | Default |
---|---|---|---|
n_cols
|
int
|
Number of columns in the subplot grid. Defaults to 2. |
2
|
figsize
|
tuple[float, float]
|
Figure size in inches (width, height). Defaults to (15, 10). |
(15, 10)
|
show_peaks
|
bool
|
If True, shows detected peaks. Defaults to True. |
True
|
show_processed
|
bool
|
If True, shows processed signal. Defaults to False. |
False
|
rt_min
|
float | None
|
Minimum retention time to display. If None, shows all data. Defaults to None. |
None
|
rt_max
|
float | None
|
Maximum retention time to display. If None, shows all data. Defaults to None. |
None
|
save_path
|
str | None
|
Path to save the figure. If None, the figure is not saved. Defaults to None. |
None
|
assigned_only
|
bool
|
If True, only shows peaks that are assigned to a molecule. Defaults to False. |
False
|
overlay
|
bool
|
If True, plots all chromatograms on a single axis. Defaults to False. |
False
|
visualize_all(assigned_only=False, dark_mode=False, show=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. |