orakel 1.0.0__tar.gz

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orakel-1.0.0/LICENSE ADDED
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+ GNU LESSER GENERAL PUBLIC LICENSE
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+ Version 3, 29 June 2007
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+
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+ Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/>
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+ This version of the GNU Lesser General Public License incorporates
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orakel-1.0.0/PKG-INFO ADDED
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+ Metadata-Version: 2.4
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+ Name: orakel
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+ Version: 1.0.0
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+ Summary: Orakel: A small library of regression models of interest to the life sciences.
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+ Author-email: culpeo <culpeo@dismail.de>
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+ Requires-Python: >=3.9
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+ Description-Content-Type: text/markdown
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+ License-Expression: LGPL-3.0-only
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+ Classifier: Programming Language :: Python :: 3
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+ Classifier: Operating System :: OS Independent
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+ Classifier: Development Status :: 3 - Alpha
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+ Classifier: Intended Audience :: Developers
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+ Classifier: Intended Audience :: Science/Research
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+ Classifier: Topic :: Scientific/Engineering
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+ Classifier: Topic :: Software Development :: Libraries
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+ License-File: LICENSE
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+ Requires-Dist: numpy >=2.0
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+ Requires-Dist: scipy >=1.13
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+ Project-URL: Homepage, https://codeberg.org/culpeo/orakel
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+ Project-URL: Source, https://codeberg.org/culpeo/orakel/src/branch/main/src/orakel
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+
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+ # Orakel
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+
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+ Orakel is a small Python library of regression models based on NumPy and Scipy.
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+
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+ ## Purpose
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+
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+ The analysis and evaluation of experimental data are often influenced by artefacts or signal noise. Yet, the observed processes can often be described by mathematical models. Orakel provides implementations of various regression models that are suited for analysing enzyme kinetics and biological processes, such as bacterial growth.
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+
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+ ## Use
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+
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+ Orakel is intended to be used within a script or processing pipeline.
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+
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+ The following functions are implemented:
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+
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+ - `exponential_decay`: exponential decay with optional non-zero asymptote (controlled by boolean flag `non_zero_asymptote`)
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+ - `double_exponential_decay`: double exponential decay with optional non-zero asymptote (controlled by boolean flag `non_zero_asymptote`)
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+ - `gompertz`: Gompertz' generalised logistic function
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+ - `richards`: Richards generalised logistic function
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+ - `michaelis_menten`: the Michaelis-Menten function
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+ - `schnell_mendoza`: explicit form of the Michaelis-Menten equation using Lambert's W function
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+ - `power_function`: the power function
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+
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+ For modelling and predictions based on these functions, all except the Schnell-Mendoza function can be used within the class `NonlinearRegression`. The Schnell-Mendoza function is not implemented as fitting-class, as its numerical complexity makes it particularly difficult to find suitable model parameters automatically without tight constraints.
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+
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+ After initialising the class (set `non_zero_asymptote=True`, to allow for exponential decays with non-zero asymptote), the model is fitted using `fit(x, y)`. The initial parameters and reasonable limits are estimated for each sample automatically. Predictions with the fitted model are made using `predict(x_new)`. As an example, a model for exponential decay is fitted and used for predictions:
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+
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+ ```python
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+ import numpy as np
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+
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+ from orakel.predict import exponential_decay, NonlinearRegression
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+
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+ x = np.linspace(0, 3)
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+ y_true = exponential_decay(x, 1, 1.5)
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+
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+ rng = np.random.default_rng()
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+ noise = rng.normal(0, .05, y_true.shape)
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+ y_sample = y_true + noise
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+
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+ model = NonlinearRegression('exponential_decay')
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+ model.fit(x, y_sample)
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+ y_pred = model.predict(x)
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+ ```
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+
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+ While the array for the independent variable must be one-dimensional, the dependent variable can be of shape (n_samples, n_points). The array returned by predict is always of this shape.
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+
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+ ## Further information
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+
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+ Orakel is primarily the product of personal interest and an attempt to document findings. For this reason, it cannot be considered stable. However, if you find it helpful, you are welcome to use it.
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+
orakel-1.0.0/README.md ADDED
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+ # Orakel
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+
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+ Orakel is a small Python library of regression models based on NumPy and Scipy.
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+
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+ ## Purpose
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+
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+ The analysis and evaluation of experimental data are often influenced by artefacts or signal noise. Yet, the observed processes can often be described by mathematical models. Orakel provides implementations of various regression models that are suited for analysing enzyme kinetics and biological processes, such as bacterial growth.
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+
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+ ## Use
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+
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+ Orakel is intended to be used within a script or processing pipeline.
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+
13
+ The following functions are implemented:
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+
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+ - `exponential_decay`: exponential decay with optional non-zero asymptote (controlled by boolean flag `non_zero_asymptote`)
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+ - `double_exponential_decay`: double exponential decay with optional non-zero asymptote (controlled by boolean flag `non_zero_asymptote`)
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+ - `gompertz`: Gompertz' generalised logistic function
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+ - `richards`: Richards generalised logistic function
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+ - `michaelis_menten`: the Michaelis-Menten function
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+ - `schnell_mendoza`: explicit form of the Michaelis-Menten equation using Lambert's W function
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+ - `power_function`: the power function
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+
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+ For modelling and predictions based on these functions, all except the Schnell-Mendoza function can be used within the class `NonlinearRegression`. The Schnell-Mendoza function is not implemented as fitting-class, as its numerical complexity makes it particularly difficult to find suitable model parameters automatically without tight constraints.
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+
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+ After initialising the class (set `non_zero_asymptote=True`, to allow for exponential decays with non-zero asymptote), the model is fitted using `fit(x, y)`. The initial parameters and reasonable limits are estimated for each sample automatically. Predictions with the fitted model are made using `predict(x_new)`. As an example, a model for exponential decay is fitted and used for predictions:
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+
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+ ```python
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+ import numpy as np
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+
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+ from orakel.predict import exponential_decay, NonlinearRegression
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+
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+ x = np.linspace(0, 3)
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+ y_true = exponential_decay(x, 1, 1.5)
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+
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+ rng = np.random.default_rng()
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+ noise = rng.normal(0, .05, y_true.shape)
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+ y_sample = y_true + noise
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+
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+ model = NonlinearRegression('exponential_decay')
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+ model.fit(x, y_sample)
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+ y_pred = model.predict(x)
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+ ```
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+
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+ While the array for the independent variable must be one-dimensional, the dependent variable can be of shape (n_samples, n_points). The array returned by predict is always of this shape.
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+
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+ ## Further information
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+
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+ Orakel is primarily the product of personal interest and an attempt to document findings. For this reason, it cannot be considered stable. However, if you find it helpful, you are welcome to use it.
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+ [build-system]
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+ requires = ["flit_core >=3.11,<4"]
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+ build-backend = "flit_core.buildapi"
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+
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+ [project]
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+ name = "orakel"
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+ dynamic = ["version", "description"]
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+ authors = [{name="culpeo", email="culpeo@dismail.de"}]
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+ readme = "README.md"
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+ license = "LGPL-3.0-only"
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+ requires-python = ">=3.9"
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+ classifiers = [
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+ "Programming Language :: Python :: 3",
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+ "Operating System :: OS Independent",
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+ "Development Status :: 3 - Alpha",
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+ "Intended Audience :: Developers",
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+ "Intended Audience :: Science/Research",
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+ "Topic :: Scientific/Engineering",
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+ "Topic :: Software Development :: Libraries",
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+ ]
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+ dependencies = [
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+ "numpy >=2.0",
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+ "scipy >=1.13"
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+ ]
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+
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+ [project.urls]
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+ Homepage = "https://codeberg.org/culpeo/orakel"
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+ Source = "https://codeberg.org/culpeo/orakel/src/branch/main/src/orakel"
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+ """
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+ Orakel: A small library of regression models of interest to the life sciences.
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+
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+ Subpackages
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+ -----------
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+ predict
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+ The model functions and the wrapper class to perform non-linear regression.
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+ metrics
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+ Auxiliary functions to calculate coefficients.
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+
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+ Metadata
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+ --------
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+ __author__
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+ The author's name.
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+ __copyright__
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+ The copyright notice.
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+ __license__
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+ The SPDX license identifier of the license valid for Orakel.
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+ __version__
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+ Orakel version string.
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+ """
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+
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+ __author__ = 'culpeo'
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+ __copyright__ = 'Copyright (C) 2025 culpeo <culpeo@dismail.de>'
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+ __license__ = 'LGPL-3.0-only'
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+ __version__ = '1.0.0'
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+
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+ from . import predict
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+ from . import metrics
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+ # Orakel is a library providing different regression models.
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+ # Copyright (C) 2025 culpeo <culpeo@dismail.de>
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+
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+ # This program is free software: you can redistribute it and/or modify it
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+ # under the terms of the GNU Lesser General Public License as published by
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+ # the Free Software Foundation, either version 3 of the License, or (at your
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+ # option) any later version.
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+
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+ # This program is distributed in the hope that it will be useful, but WITHOUT
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+ # ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
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+ # FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License
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+ # for more details.
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+
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+ # You should have received a copy of the GNU Lesser General Public License
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+ # along with this program. If not, see https://www.gnu.org/licenses/.
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+
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+ import numpy as np
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+
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+ def calculate_r2(y_true: np.ndarray, y_pred: np.ndarray):
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+ """Calculate the coefficient of determination R2."""
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+ ss_res = np.sum((y_true - y_pred) ** 2)
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+ ss_tot = np.sum((y_true - y_true.mean()) ** 2)
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+ return 1 - ss_res / ss_tot if ss_tot != 0 else np.nan
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+
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+ def calculate_aic(y_true: np.ndarray, y_pred: np.ndarray, n_params: int):
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+ """
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+ Calculate Akaike information criterion (AIC).
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+
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+ Assuming Gaussian-distributed errors, the AIC can be simplified using the
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+ squared sum of the residuals to n * ln(ss_res / n) + 2p.
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+
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+ Parameters
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+ ----------
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+ y_true : array-like with one dimension
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+ The observed values.
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+ y_pred : array-like with one dimension
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+ The predicted values.
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+
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+ Returns
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+ -------
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+ aic : float
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+ The Akaike information criterion.
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+ """
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+ n_points = len(y_true)
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+ ss_res = np.sum((y_true - y_pred) ** 2)
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+ return n_points * np.log(ss_res / n_points) + 2 * n_params
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+ # Orakel is a library providing different regression models.
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+ # Copyright (C) 2025 culpeo <culpeo@dismail.de>
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+
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+ # This program is free software: you can redistribute it and/or modify it
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+ # under the terms of the GNU Lesser General Public License as published by
6
+ # the Free Software Foundation, either version 3 of the License, or (at your
7
+ # option) any later version.
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+
9
+ # This program is distributed in the hope that it will be useful, but WITHOUT
10
+ # ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
11
+ # FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License
12
+ # for more details.
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+
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+ # You should have received a copy of the GNU Lesser General Public License
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+ # along with this program. If not, see https://www.gnu.org/licenses/.
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+
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+ from dataclasses import dataclass
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+
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+ import numpy as np
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+ from scipy.optimize import curve_fit
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+ from scipy.special import lambertw
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+
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+ from orakel.metrics import calculate_aic, calculate_r2
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+
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+
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+ def exponential_decay(x: np.ndarray, a: float, k: float, b: float = 0.0):
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+ """
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+ Exponential decay with optional non-zero asymptote.
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+
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+ y = b + (a - b) * exp(-k * x)
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+
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+ Parameters
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+ ----------
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+ x : np.ndarray
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+ The independent variable, for example the time.
36
+ a : float
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+ Initial value at x = 0.
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+ k : float
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+ Rate constant.
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+ b : float, optional
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+ Lower limit of function (asymptote, by default zero).
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+
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+ Returns
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+ -------
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+ y : np.ndarray
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+ The dependent variable.
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+ """
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+ return b + (a - b) * np.exp(-k * x)
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+
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+
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+ def _specify_exponential_decay(
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+ x: np.ndarray, y: np.ndarray, non_zero_asymptote: bool = False
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+ ):
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+ """Guess parameters and specify limits for non-linear regression."""
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+ a = y[0]
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+ b = y[-1] if non_zero_asymptote else 0.0
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+ k = (a - b) / x.max() if x.max() != 0 else 1.0
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+ guessed_params = (a, k, b) if non_zero_asymptote else (a, k)
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+ lower = (0.0, ) * len(guessed_params)
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+ upper = (a * 2, np.inf, a) if non_zero_asymptote else (a * 2, np.inf)
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+ param_limits = (lower, upper)
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+ return guessed_params, param_limits
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+
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+
65
+ def double_exponential_decay(
66
+ x: np.ndarray, a1: float, k1: float, a2: float, k2: float, b: float = 0.0
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+ ):
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+ """
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+ Double exponential decay with optional non-zero asymptote.
70
+
71
+ b + (a1 - a2) * exp(-k1 * x) + (a2 - b) * exp(-k2 * x)
72
+
73
+ Parameters
74
+ ----------
75
+ x : np.ndarray
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+ The independent variable, for example the time.
77
+ a1 : float
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+ Initial value at x = 0.
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+ k1 : float
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+ Rate constant of the first phase of exponential decay.
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+ a2 : float
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+ Initial value of the second phase of exponential decay.
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+ k2 : float
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+ Rate constant of the second phase of exponential decay.
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+ b : float, optional
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+ Lower limit of function (asymptote, by default zero).
87
+
88
+ Returns
89
+ -------
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+ y : np.ndarray
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+ The dependent variable.
92
+ """
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+ return b + (a1 - a2) * np.exp(-k1 * x) + (a2 - b) * np.exp(-k2 * x)
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+
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+
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+ def _specify_double_exponential_decay(
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+ x: np.ndarray, y: np.ndarray, non_zero_asymptote: bool = False
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+ ):
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+ """Guess parameters and specify limits for non-linear regression."""
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+ a1 = y[0]
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+ b = y[-1] if non_zero_asymptote else 0.0
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+ k1 = (a1 - b) / x.max() if x.max() != 0 else 1.0
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+ a2 = a1 / 2
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+ k2 = k1 / 10
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+ if non_zero_asymptote:
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+ guessed_params = (a1, k1, a2, k2, b)
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+ upper = (a1 * 2, np.inf, a1, np.inf, a1)
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+ else:
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+ guessed_params = (a1, k1, a2, k2)
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+ upper = (a1 * 2, np.inf, a1, np.inf)
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+ lower = (0.0, ) * len(guessed_params)
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+ param_limits = (lower, upper)
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+ return guessed_params, param_limits
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+
115
+
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+ def gompertz(x: np.ndarray, a: float, ku: float, xi: float):
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+ """
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+ Gompertz' generalised logistic function.
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+
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+ y = a * exp(-exp(-(exp(1) * ku * (x - xi) / a)))
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+
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+ Special case of Richards generalised logistic function with three or four
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+ parameters and the inflection occurring at 36.79 % of the upper asymptote
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+ after Benjamin Gompertz. Re-parameterised by Tjørve and Tjørve 2017.
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+
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+ Parameters
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+ ----------
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+ a : float
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+ Upper limit of function (upper asymptote).
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+ ku : float
131
+ Absolute maximum growth rate (slope at inflection point).
132
+ xi : float
133
+ Abscissa of inflection point.
134
+
135
+ Returns
136
+ -------
137
+ y : np.ndarray
138
+ The dependent variable.
139
+
140
+ References
141
+ ----------
142
+ Tjørve KMC, Tjørve E. The use of Gompertz models in growth analyses, and
143
+ new Gompertz-model approach: An addition to the Unified-Richards family.
144
+ PLoS One. 2017;12(6):e0178691. doi:10.1371/journal.pone.0178691
145
+ """
146
+ # a * np.exp(-np.exp(-np.exp(1) * ku * (x - xi)))
147
+ return a * np.exp(-np.exp(-(np.exp(1) * ku * (x - xi) / a)))
148
+
149
+
150
+ def _specify_gompertz(x: np.ndarray, y: np.ndarray):
151
+ """Guess parameters and specify limits for non-linear regression."""
152
+ a = y.max()
153
+ ku = (a - y.min()) / x.max() if x.max() != 0 else 1.0
154
+ xi = x[np.argmin(abs(y - a * 0.368))]
155
+ guessed_params = (a, ku, xi)
156
+ param_limits = (0.0, (a * 2, np.inf, x.max()))
157
+ return guessed_params, param_limits
158
+
159
+
160
+ def richards(x: np.ndarray, a: float, d: float, ku: float, xi: float):
161
+ """
162
+ Richards generalised logistic function.
163
+
164
+ Unified variant of Richards generalised logistic function with four
165
+ parameters, re-parameterised by Tjørve and Tjørve 2010.
166
+
167
+ Parameters
168
+ ----------
169
+ a : float
170
+ Upper limit of function (upper asymptote)
171
+ d : float
172
+ Proportion of upper asymptote at inflection; a * (d ** (1 / (1 - d)))
173
+ ku : float
174
+ Relative maximum growth rate (slope at inflection point); Ku = ku * a
175
+ xi : float
176
+ Abscissa of inflection point
177
+
178
+ Returns
179
+ -------
180
+ y : np.ndarray
181
+ The dependent variable.
182
+
183
+ References
184
+ ----------
185
+ Tjørve E, Tjørve KMC. A unified approach to the Richards-model family for
186
+ use in growth analyses: Why we need only two model forms. Journal of
187
+ Theoretical Biology. 2010;267(3):417-425. doi:10.1016/j.jtbi.2010.09.008
188
+ """
189
+ exponent = -ku * (x - xi) / d ** (d / (1 - d))
190
+ base = 1 + (d - 1) * np.exp(exponent)
191
+ return a * base ** (1 / (1 - d))
192
+
193
+
194
+ def _specify_richards(x: np.ndarray, y: np.ndarray):
195
+ """Guess parameters and specify limits for non-linear regression."""
196
+ a = y.max()
197
+ d = 1.5
198
+ ku = (a - y.min()) / x.max() / a if x.max() != 0 else 1.0 / a
199
+ xi = x[np.argmin(abs(y - a / 2))]
200
+ guessed_params = (a, d, ku, xi)
201
+ param_limits = (0.0, (a * 2, 2, np.inf, x.max()))
202
+ return guessed_params, param_limits
203
+
204
+
205
+ def michaelis_menten(x: np.ndarray, km: float, vmax: float):
206
+ """
207
+ The Michaelis-Menten equation v = V_max * x / (K_M + x).
208
+
209
+ Parameters
210
+ ----------
211
+ x : array-like with one dimension
212
+ Substrate concentration (the independent variable).
213
+ km : float
214
+ Substrate concentration at half-maximal velocity (Michaelis constant).
215
+ vmax : float
216
+ Maximum reaction rate or velocity.
217
+
218
+ Returns
219
+ -------
220
+ y : np.ndarray
221
+ Reaction rate for given substrate concentration(s).
222
+ """
223
+ return vmax * x / (km + x)
224
+
225
+
226
+ def _specify_michaelis_menten(x: np.ndarray, y: np.ndarray):
227
+ """Guess parameters and specify limits for non-linear regression."""
228
+ vmax = y.max()
229
+ km = x[np.argmin(abs(y - vmax / 2))]
230
+ guessed_params = (km, vmax)
231
+ param_limits = (1e-6, (x.max(), vmax * 2))
232
+ return guessed_params, param_limits
233
+
234
+
235
+ def schnell_mendoza(t: np.ndarray, s0: float, km: float, vmax: float):
236
+ """
237
+ Explicit form of the Michaelis-Menten equation using Lambert's W function.
238
+
239
+ Defined with the substrate s, the substrate concentration at half-maximal
240
+ velocity K_M, and the maximum reaction rate or velocity V_max:
241
+
242
+ s = K_M * W((s0 / K_M) * exp((s0 - V_max * t) / K_M))
243
+
244
+ Parameters
245
+ ----------
246
+ t : np.ndarray
247
+ Time (the independent variable).
248
+ s0 : float
249
+ Initial substrate concentration (i. e., at t = 0).
250
+ km : float
251
+ Substrate concentration at half-maximal velocity (Michaelis constant).
252
+ vmax : float
253
+ Maximum reaction rate or velocity.
254
+
255
+ Returns
256
+ -------
257
+ s : np.ndarray
258
+ Substrate concentration at a given time.
259
+
260
+ References
261
+ ----------
262
+ 1. Schnell S, Mendoza C. Closed form solution for time-dependent enzyme
263
+ kinetics. Journal of Theoretical Biology. 1997;187(2):207-212.
264
+ doi:10.1006/jtbi.1997.0425
265
+ 2. Goudar CT, Harris SK, McInerney MJ, Suflita JM. Progress curve analysis
266
+ for enzyme and microbial kinetic reactions using explicit solutions
267
+ based on the Lambert W function. Journal of Microbiological Methods.
268
+ 2004;59(3):317-326. doi:10.1016/j.mimet.2004.06.013
269
+ """
270
+ arg = (s0 / km) * np.exp((s0 - vmax * t) / km)
271
+ return km * lambertw(arg).real
272
+
273
+
274
+ def power_function(x: np.ndarray, a: float, b: float):
275
+ """
276
+ The power function y = a * x ** b.
277
+
278
+ Parameters
279
+ ----------
280
+ x : np.ndarray
281
+ The independent variable, for example the time.
282
+ a : float
283
+ Coefficient. Acts as a multiplier.
284
+ b : float
285
+ Power. The exponent of the power function.
286
+
287
+ Returns
288
+ -------
289
+ y : np.ndarray
290
+ The dependent variable.
291
+ """
292
+ return a * x ** b
293
+
294
+
295
+ def _specify_power_function(x: np.ndarray, y: np.ndarray):
296
+ """Guess parameters and specify limits for non-linear regression."""
297
+ x1, x2 = np.percentile(x, [5.0, 95.0])
298
+ y1, y2 = np.percentile(y, [5.0, 95.0])
299
+ b = (np.log(y2) - np.log(y1)) / (np.log(x2) - np.log(x1))
300
+ a = np.exp(np.log(y1) - b * np.log(x1))
301
+ guessed_params = (a, b)
302
+ param_limits = ((0.0, -5.0), (a * 5, 5.0))
303
+ return guessed_params, param_limits
304
+
305
+
306
+ @dataclass
307
+ class ModelSpecification:
308
+ """Specification for a non-linear model."""
309
+ function: callable
310
+ auto_params: callable
311
+
312
+ MODELS = {
313
+ 'double_exponential_decay': ModelSpecification(
314
+ function=double_exponential_decay,
315
+ auto_params=_specify_double_exponential_decay
316
+ ),
317
+ 'exponential_decay': ModelSpecification(
318
+ function=exponential_decay,
319
+ auto_params=_specify_exponential_decay
320
+ ),
321
+ 'gompertz': ModelSpecification(
322
+ function=gompertz,
323
+ auto_params=_specify_gompertz
324
+ ),
325
+ 'michaelis_menten': ModelSpecification(
326
+ function=michaelis_menten,
327
+ auto_params=_specify_michaelis_menten
328
+ ),
329
+ 'power_function': ModelSpecification(
330
+ function=power_function,
331
+ auto_params=_specify_power_function
332
+ ),
333
+ 'richards': ModelSpecification(
334
+ function=richards,
335
+ auto_params=_specify_richards
336
+ )
337
+ }
338
+
339
+
340
+ class NonlinearRegression:
341
+ """
342
+ Perform regression analysis with the selected non-linear model.
343
+
344
+ Parameters
345
+ ----------
346
+ model_name : str
347
+ The regression model to be used.
348
+ **model_kwargs : additional, model-specific arguments
349
+ Optional arguments for the selected model (e. g., flag for model of
350
+ exponential decay non_zero_asymptote=True).
351
+
352
+ Raises
353
+ ------
354
+ ValueError
355
+ Raises an error if the selected model is not available.
356
+
357
+ Returns
358
+ -------
359
+ self : object
360
+ """
361
+
362
+ def __init__(self, model_name: str, **model_kwargs):
363
+ if model_name not in MODELS:
364
+ raise ValueError(f'Select a model from: {list(MODELS.keys())}.')
365
+ self._model = MODELS[model_name]
366
+ self._model_kwargs = model_kwargs
367
+ self.params_ = None
368
+ self.scores_ = None
369
+
370
+ @property
371
+ def description(self):
372
+ """Give docstring of used function."""
373
+ return self._model.function.__doc__
374
+
375
+ def fit(self, x: np.ndarray, y: np.ndarray):
376
+ """
377
+ Estimate parameters of the selected model.
378
+
379
+ Parameters
380
+ ----------
381
+ x : array-like with one dimension
382
+ Independent variable (e. g., time)
383
+ y : array-like of shape (n_samples, n_points)
384
+ Dependent variable (e. g., measured signal)
385
+
386
+ Returns
387
+ -------
388
+ self : object
389
+ Regression model describing relationship between x and y with the
390
+ optimal parameters and scores as attributes:
391
+
392
+ params_ : np.ndarray of shape (n_samples, n_params)
393
+ scores_ : np.ndarray of shape (n_samples, 2)
394
+ Scores of model and estimation: coefficient of determination
395
+ and Akaike information criterion (AIC).
396
+ """
397
+ if x.ndim != 1:
398
+ raise ValueError('x must be a one-dimensional array.')
399
+ if y.ndim == 1:
400
+ y = y[np.newaxis, :]
401
+
402
+ n_samples, n_points = y.shape
403
+ if n_points != x.size:
404
+ raise ValueError(f'y has {n_points} points but x has {x.size}.')
405
+
406
+ # Cache values before loop
407
+ model = self._model.function
408
+ model_kwargs = self._model_kwargs
409
+ specify_model = self._model.auto_params
410
+
411
+ # Determine number of model parameters
412
+ guessed_params, _ = specify_model(x, y[0], **model_kwargs)
413
+ n_params = len(guessed_params)
414
+
415
+ params = np.empty((n_samples, n_params), dtype=float)
416
+ scores = np.empty((n_samples, 2), dtype=float)
417
+
418
+ for i in range(n_samples):
419
+ yi = y[i]
420
+
421
+ # Fit model based on initial estimate and model-specific limits
422
+ guessed_params, param_limits = specify_model(x, yi, **model_kwargs)
423
+ try:
424
+ opt_params, _ = curve_fit(
425
+ model,
426
+ x,
427
+ yi,
428
+ p0=guessed_params,
429
+ bounds=param_limits
430
+ )
431
+ except ValueError:
432
+ params[i] = np.nan
433
+ scores[i] = np.nan
434
+ continue
435
+
436
+ params[i] = opt_params
437
+ y_pred = model(x, *opt_params)
438
+ scores[i] = (
439
+ calculate_r2(yi, y_pred), calculate_aic(yi, y_pred, n_params)
440
+ )
441
+
442
+ self.params_ = params
443
+ self.scores_ = scores
444
+
445
+ return self
446
+
447
+ def predict(self, x: np.ndarray):
448
+ """
449
+ Predict y for a given x using the trained model.
450
+
451
+ Parameters
452
+ ----------
453
+ x : array-like with one dimension
454
+ Independent variable (e. g., time)
455
+
456
+ Returns
457
+ -------
458
+ y : np.ndarray of shape (n_samples, n_points)
459
+ Estimated dependent variable (e. g., measured signal)
460
+ """
461
+ if self.params_ is None:
462
+ raise RuntimeError('Model has not been fitted yet.')
463
+ if x.ndim != 1:
464
+ raise ValueError('x must be an one-dimensional array.')
465
+
466
+ params = (
467
+ self.params_[:, p][:, None] for p in range(self.params_.shape[1])
468
+ )
469
+ return self._model.function(x, *params)