mocca.user_interaction namespace

Submodules

mocca.user_interaction.campaign module

Created on Mon Dec 13 09:05:19 2021

@author: haascp

class mocca.user_interaction.campaign.HplcDadCampaign(autosave_path=None)

Bases: object

Main class for HPLC-DAD campaigns containing all user input as well as results from the data analysis.

add_hplc_input(hplc_input)

All reaction concentration are metadata and should be trated like reaction temperature etc. Only give compound_conc if standard. If compound_id given: Add new peak to component db and update it If conc given: Add peak to quanti_component with same compound_id and update Store user input concs as negative conc in peak

load_campaign(path='hplc_dad_campaign.pkl')

Loads campaign object which was saved as pkl file.

process_all_hplc_input(settings)

This function sets all expeirments of the cmapaign to the unprocessed state and processes all given hplc input. NOTE: This function has to be run if a new compound is added to the component database via compound experiment so that all peaks are assigned consistently

process_new_hplc_input()

Only unprocessed runs are analyzed. No compound runs are allowed. Settings can only be changed via provess_all_hplc_input.

save_campaign(path='hplc_dad_campaign.pkl', remove_raw_data=False)

Saves campaign object as pkl file. If remove_raw_data is True, all raw data are removed before saving to reduce file sizes.

mocca.user_interaction.settings module

Created on Tue Dec 21 14:57:25 2021

@author: haascp

class mocca.user_interaction.settings.Settings(hplc_system_tag: str, detector_limit: float | None = None, absorbance_threshold: float | None = 500, wl_high_pass: float | None = None, wl_low_pass: float | None = None, peaks_high_pass: float | None = None, peaks_low_pass: float | None = None, spectrum_correl_thresh: float | None = 0.95, relative_distance_thresh: float | None = 0.01)

Bases: object

Data container to store all user given data analysis settings.

absorbance_threshold: float | None = 500

detector_limit: float | None = None

hplc_system_tag: str

peaks_high_pass: float | None = None

peaks_low_pass: float | None = None

relative_distance_thresh: float | None = 0.01

spectrum_correl_thresh: float | None = 0.95

wl_high_pass: float | None = None

wl_low_pass: float | None = None

mocca.user_interaction.suggest_calibration module

Created on Tue Jan 25 09:10:24 2022

@author: haascp

mocca.user_interaction.suggest_calibration.suggest_initialization_runs(n_calib_dict, max_conc_dict=None, istd_key=None, n_solvents=0)

Returns data frame of suggested runs for a standardized HPLC initialization (initialization = calibration + database of analytes).

mocca.user_interaction.user_objects module

Created on Tue Jan 25 10:46:55 2022

@author: haascp

class mocca.user_interaction.user_objects.Compound(key: str, conc: float | None = None, is_solvent: bool = False, is_istd: bool = False)

Bases: object

Data container to store user input regarding added compounds.

conc: float | None = None

is_istd: bool = False

is_solvent: bool = False

key: str

class mocca.user_interaction.user_objects.CustomData(data: ndarray, time: list, wavelength: list)

Bases: object

Data container to store custom data like, e.g., from HPLC chromatogram simulations.

data: ndarray

time: list

wavelength: list

class mocca.user_interaction.user_objects.Gradient(path: str)

Bases: object

Data container to store user input regarding gradients.

dataset: GradientData

path: str

class mocca.user_interaction.user_objects.HplcInput(path: str, gradient: Gradient | None, compound: Compound | None = None, istd: List[InternalStandard] | None = None, processed: bool = False, custom_data: CustomData | None = None)

Bases: object

Data container to store user input.

compound: Compound | None = None

custom_data: CustomData = None

gradient: Gradient | None

istd: List[InternalStandard] | None = None

path: str

processed: bool = False

class mocca.user_interaction.user_objects.InternalStandard(key: str, conc: float | None = None)

Bases: object

Data container to store user input regarding added internal standards.

conc: float | None = None

key: str