Index

A

absorption_maxima() (mocca2.classes.Compound method) add_chromatogram() (mocca2.dataset.dataset.MoccaDataset method) all_components() (mocca2.Chromatogram method)

all_maxima (mocca2.classes.DeconvolvedPeak attribute) (mocca2.classes.Peak attribute) arpls() (in module mocca2.baseline.arpls) asls() (in module mocca2.baseline.asls)

B

baseline_model (mocca2.dataset.settings.ProcessingSettings attribute) baseline_smoothness (mocca2.dataset.settings.ProcessingSettings attribute) Bemg (class in mocca2.deconvolution.peak_models) benzaldehyde() (in module mocca2.example_data)

BiGaussian (class in mocca2.deconvolution.peak_models) BiGaussianTailing (class in mocca2.deconvolution.peak_models) blank_path (mocca2.Chromatogram attribute) border_max_peak_cutoff (mocca2.dataset.settings.ProcessingSettings attribute)

C

check_same_sampling() (mocca2.Chromatogram method) (mocca2.classes.Data2D method) Chromatogram (class in mocca2) chromatograms (mocca2.dataset.dataset.MoccaDataset attribute) closest_time() (mocca2.Chromatogram method) (mocca2.classes.Data2D method) (mocca2.dataset.dataset.MoccaDataset method) closest_wavelength() (mocca2.Chromatogram method) (mocca2.classes.Data2D method) (mocca2.dataset.dataset.MoccaDataset method) cluster_components() (in module mocca2.clustering.cluster_components) Component (class in mocca2.classes)

components (mocca2.classes.DeconvolvedPeak attribute) Compound (class in mocca2.classes) compound_id (mocca2.classes.Component attribute) compound_references (mocca2.dataset.dataset.MoccaDataset attribute) compounds (mocca2.dataset.dataset.MoccaDataset attribute) concentration (mocca2.classes.Component attribute) concentration_factor (mocca2.classes.Compound attribute) concentration_factor_vs_istd (mocca2.classes.Compound attribute) concentrations_from_spectra() (in module mocca2.deconvolution.nonnegative_lstsq) contract() (mocca2.Chromatogram method) (mocca2.classes.Data2D method) correct_baseline() (mocca2.Chromatogram method) cyanation() (in module mocca2.example_data)

D

data (mocca2.Chromatogram attribute) (mocca2.classes.Data2D attribute) data() (mocca2.classes.DeconvolvedPeak method) (mocca2.classes.Peak method) Data2D (class in mocca2.classes)

deconvolve_adaptive() (in module mocca2) deconvolve_fixed() (in module mocca2) deconvolve_peaks() (mocca2.Chromatogram method) DeconvolvedPeak (class in mocca2.classes) diterpene_esters() (in module mocca2.example_data)

E

elution_time (mocca2.classes.Component attribute) (mocca2.classes.Compound attribute) estimate_baseline() (in module mocca2) example_1() (in module mocca2.example_data) example_2() (in module mocca2.example_data)

example_3() (in module mocca2.example_data) explained_threshold (mocca2.dataset.settings.ProcessingSettings attribute) extract_time() (mocca2.Chromatogram method) (mocca2.classes.Data2D method) extract_wavelength() (mocca2.Chromatogram method) (mocca2.classes.Data2D method)

F

find_peaks() (in module mocca2) (mocca2.Chromatogram method) fit_peak_model() (in module mocca2.deconvolution.fit_peak_model) flatfit() (in module mocca2.baseline.flatfit) FraserSuzuki (class in mocca2.deconvolution.peak_models) from_dict() (mocca2.Chromatogram static method) (mocca2.classes.Component static method) (mocca2.classes.Compound static method) (mocca2.classes.Data2D static method) (mocca2.classes.DeconvolvedPeak static method) (mocca2.classes.Peak static method) (mocca2.dataset.dataset.MoccaDataset static method) (mocca2.dataset.settings.ProcessingSettings static method)

G

get_area() (mocca2.classes.Component method) get_area_percent() (mocca2.Chromatogram method) (mocca2.dataset.dataset.MoccaDataset method) get_bounds() (mocca2.deconvolution.peak_models.PeakModel method) get_concentrations() (mocca2.dataset.dataset.MoccaDataset method) get_integrals() (mocca2.Chromatogram method) (mocca2.dataset.dataset.MoccaDataset method)

get_relative_concentrations() (mocca2.dataset.dataset.MoccaDataset method) get_relative_integrals() (mocca2.Chromatogram method) (mocca2.dataset.dataset.MoccaDataset method) grad() (mocca2.deconvolution.peak_models.PeakModel method) guess_spectra() (in module mocca2.deconvolution.guess_spectra)

H

height (mocca2.classes.DeconvolvedPeak attribute) (mocca2.classes.Peak attribute)

I

init_guess() (mocca2.deconvolution.peak_models.PeakModel method) integral (mocca2.classes.Component attribute) interpolate_time() (mocca2.Chromatogram method) (mocca2.classes.Data2D method)

istd_compound (mocca2.dataset.dataset.MoccaDataset attribute) istd_concentrations (mocca2.dataset.dataset.MoccaDataset attribute)

K

knoevenagel() (in module mocca2.example_data)

knoevenagel_calibration() (in module mocca2.example_data)

L

left (mocca2.classes.DeconvolvedPeak attribute) (mocca2.classes.Peak attribute)

load_data2d() (in module mocca2)

M

max_elution_time (mocca2.dataset.settings.ProcessingSettings attribute) max_peak_comps (mocca2.dataset.settings.ProcessingSettings attribute) max_peak_distance (mocca2.dataset.settings.ProcessingSettings attribute) max_wavelength (mocca2.dataset.settings.ProcessingSettings attribute) maximum (mocca2.classes.DeconvolvedPeak attribute) (mocca2.classes.Peak attribute) merge_overlapping_peaks() (in module mocca2.peaks)

merge_same_components() (mocca2.classes.DeconvolvedPeak method) min_elution_time (mocca2.dataset.settings.ProcessingSettings attribute) min_prominence (mocca2.dataset.settings.ProcessingSettings attribute) min_rel_integral (mocca2.dataset.settings.ProcessingSettings attribute) min_rel_prominence (mocca2.dataset.settings.ProcessingSettings attribute) min_spectrum_correl (mocca2.dataset.settings.ProcessingSettings attribute) min_wavelength (mocca2.dataset.settings.ProcessingSettings attribute) MoccaDataset (class in mocca2.dataset.dataset)

N

n_params() (mocca2.deconvolution.peak_models.PeakModel method)

name (mocca2.Chromatogram attribute) (mocca2.classes.Compound attribute)

P

parse_chemstation() (in module mocca2.parsers.chemstation) parse_empower() (in module mocca2.parsers.empower) parse_labsolutions() (in module mocca2.parsers.labsolutions) Peak (class in mocca2.classes) peak_fraction (mocca2.classes.Component attribute) peak_model (mocca2.dataset.settings.ProcessingSettings attribute) PeakModel (class in mocca2.deconvolution.peak_models) peaks (mocca2.Chromatogram attribute)

plot() (mocca2.Chromatogram method) (mocca2.classes.Data2D method) plot_2d() (mocca2.Chromatogram method) (mocca2.classes.Data2D method) process_all() (mocca2.dataset.dataset.MoccaDataset method) ProcessingSettings (class in mocca2.dataset.settings) prominence (mocca2.classes.DeconvolvedPeak attribute) (mocca2.classes.Peak attribute)

R

r2 (mocca2.classes.DeconvolvedPeak attribute) refine_peaks() (mocca2.Chromatogram method) relaxe_concs (mocca2.dataset.settings.ProcessingSettings attribute)

residual_mse (mocca2.classes.DeconvolvedPeak attribute) resolved (mocca2.classes.DeconvolvedPeak attribute) right (mocca2.classes.DeconvolvedPeak attribute) (mocca2.classes.Peak attribute)

S

sample_path (mocca2.Chromatogram attribute) settings (mocca2.dataset.dataset.MoccaDataset attribute) spectra_from_concentrations() (in module mocca2.deconvolution.nonnegative_lstsq)

spectrum (mocca2.classes.Component attribute) (mocca2.classes.Compound attribute) split_peaks() (in module mocca2.peaks) split_threshold (mocca2.dataset.settings.ProcessingSettings attribute)

T

time (mocca2.Chromatogram attribute) (mocca2.classes.Data2D attribute) time() (mocca2.classes.DeconvolvedPeak method) (mocca2.classes.Peak method) (mocca2.dataset.dataset.MoccaDataset method) time_step() (mocca2.Chromatogram method) (mocca2.classes.Data2D method) (mocca2.dataset.dataset.MoccaDataset method)

to_dict() (mocca2.Chromatogram method) (mocca2.classes.Component method) (mocca2.classes.Compound method) (mocca2.classes.Data2D method) (mocca2.classes.DeconvolvedPeak method) (mocca2.classes.Peak method) (mocca2.dataset.dataset.MoccaDataset method) (mocca2.dataset.settings.ProcessingSettings method) to_yaml() (mocca2.dataset.settings.ProcessingSettings method)

V

val() (mocca2.deconvolution.peak_models.PeakModel method)

W

wavelength (mocca2.Chromatogram attribute) (mocca2.classes.Data2D attribute) wavelength() (mocca2.dataset.dataset.MoccaDataset method)

wavelength_raw() (mocca2.dataset.dataset.MoccaDataset method) wavelength_step() (mocca2.Chromatogram method) (mocca2.classes.Data2D method) (mocca2.dataset.dataset.MoccaDataset method)