The parity plot for the mixtures where concentrations are known is shown in
figure 1 and the plot of concentration with time for the experimental spectra
from reacting systems are shown in figure 2 and 3 for different starting
concentrations
"""
from pquad import IR_Results
from pquad import get_defaults
from pquad.plotting_tools import set_figure_settings
#######################################################################################
# Loading data
# ------------
#
# First, we'll get the default data and load it into pquad. It automatically
# fits the model to the data in pure_data_path
frequency_range, pure_data_path, mixture_data_path, reaction_data_path = get_defaults()
deconv = IR_Results(4, frequency_range, pure_data_path)
deconv.set_mixture_data(mixture_data_path)
deconv_reaction = IR_Results(4, frequency_range, pure_data_path)
deconv_reaction.set_mixture_data(reaction_data_path, contains_concentrations=False)
#######################################################################################
# Set figure settings
# -------------------
#
figure_folder='fit'
set_figure_settings('presentation')
#######################################################################################
# Plot parity plot
# ----------------
#
# Make parity plot with the 95% prediction intervals
# -*- coding: utf-8 -*-
"""
Created on Thu Oct 3 23:28:29 2019
@author: lansf
"""
from __future__ import absolute_import, division, print_function
import os
from pquad import IR_Results
from pquad import get_defaults
from pquad.plotting_tools import set_figure_settings
set_figure_settings('paper')
(frequency_range, pure_data_path, mixture_training_data, mixture_data_path,
reaction_data_path) = get_defaults()
deconv = IR_Results(frequency_range,
pure_data_path,
training_data_type='pure',
regression_method='PLS',
NUM_PCs=4)
Figure_folder = os.path.join(os.path.expanduser("~"), 'Downloads')
deconv.set_mixture_data(mixture_data_path)
deconv.get_mixture_figures(Figure_folder)
#deconv.set_mixture_data(reaction_data_path, contains_concentrations=False)
#x=deconv.get_predictions(deconv.MIXTURE_STANDARDIZED)
#deconv.get_reaction_figures(figure_directory=Figure_folder)