chemotools 0.0.22__tar.gz → 0.0.24__tar.gz

{chemotools-0.0.22 → chemotools-0.0.24}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: chemotools
-Version: 0.0.22
+Version: 0.0.24
 Summary: Package to integrate chemometrics in scikit-learn pipelines
 Home-page: https://github.com/paucablop/chemotools
 Author: Pau Cabaneros Lopez
@@ -12,6 +12,10 @@ Classifier: Operating System :: OS Independent
 Requires-Python: >=3.9
 Description-Content-Type: text/markdown
 License-File: LICENSE
+Requires-Dist: numpy
+Requires-Dist: pandas
+Requires-Dist: scipy
+Requires-Dist: scikit-learn
 
 ![chemotools](assets/images/logo_5.png)
 

chemotools-0.0.24/chemotools/datasets/__init__.py

@@ -0,0 +1,2 @@
+from ._base import load_fermentation_train
+from ._base import load_fermentation_test

chemotools-0.0.24/chemotools/datasets/_base.py

@@ -0,0 +1,52 @@
+import pandas as pd
+import os
+
+PACKAGE_DIRECTORY = os.path.dirname(os.path.abspath(__file__))
+
+
+def load_fermentation_train():
+    """
+    Loads the training data of the fermentation dataset. This data corresponds to a synthetic dataset measured 
+    off-line. This dataset is designed to represent the variability of real fermentation data.
+
+    Returns
+    -------
+    train_spectra: pd.DataFrame A pandas DataFrame containing the synthetic spectra measured to train the model.
+    train_hplc: pd.DataFrame A pandas DataFrame containing the corresponding reference measurements analyzed with HPLC.
+
+    References
+    -------
+    - Cabaneros Lopez Pau, Udugama Isuru A., Thomsen Sune Tjalfe, Roslander Christian, Junicke Helena,
+    Mauricio Iglesias Miguel, Gernaey Krist V. Transforming data into information:
+    A parallel hybrid model for real-time state estimation in lignocellulose ethanol fermentations.
+    """
+    train_spectra = pd.read_csv(PACKAGE_DIRECTORY + "/data/train_spectra.csv")
+    train_spectra.columns = train_spectra.columns.astype(float)
+    train_hplc = pd.read_csv(PACKAGE_DIRECTORY + "/data/train_hplc.csv")
+
+    return train_spectra, train_hplc
+
+
+def load_fermentation_test():
+    """
+    Loads the testing data of the fermentation dataset. This data corresponds to real fermentation data measured
+    on-line during a fermentation process. 
+
+    Returns
+    -------
+    test_spectra: pd.DataFrame A pandas DataFrame containing the on-line spectra measured to train the model.
+    test_hplc: pd.DataFrame A pandas DataFrame containing the corresponding HPLC measurements.
+
+    References
+    -------
+    - Cabaneros Lopez Pau, Udugama Isuru A., Thomsen Sune Tjalfe, Roslander Christian, Junicke Helena,
+    Mauricio Iglesias Miguel, Gernaey Krist V. Transforming data into information:
+    A parallel hybrid model for real-time state estimation in lignocellulose ethanol fermentations.
+    """
+    fermentation_spectra = pd.read_csv(
+        PACKAGE_DIRECTORY + "/data/fermentation_spectra.csv"
+    )
+    fermentation_spectra.columns = fermentation_spectra.columns.astype(float)
+    fermentation_hplc = pd.read_csv(PACKAGE_DIRECTORY + "/data/fermentation_hplc.csv")
+
+    return fermentation_spectra, fermentation_hplc

chemotools-0.0.24/chemotools/datasets/data/fermentation_hplc.csv

@@ -0,0 +1,35 @@
+time,glucose,xylose,acetic_acid,ethanol,furfural
+0,40.41567094,21.25891737,3.375666211,0,0.553330768
+0.666666667,40.6426422,21.42072789,3.375666211,0,0.553330768
+1.833333333,40.72109326,21.63050368,3.346897389,0,0.412503821
+2.733333333,40.42979778,21.63156316,3.349886358,0,0.382085053
+3.55,40.34579016,21.74685316,3.370435516,0.360890316,0.358981042
+4.7,40.31254499,21.89826158,3.402566926,0.436324842,0.306313389
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+6.7,44.11275969,24.45178579,3.839703558,0.770215368,0.313648263
+7.466666667,39.35700539,22.10697789,3.513532379,0.794948,0.214576358
+8.65,37.82584406,21.89922474,3.546784653,1.267959579,0.133798326
+9.616666667,37.13786685,21.83093684,3.530905758,1.540224632,0.083228053
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+13.7,29.23747749,25.43883,4.229390316,8.117043579,0.009108758
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+15.98333333,11.03654831,21.40984421,3.678112453,12.93475411,0.005611895
+16.98333333,2.137485389,20.18856,3.528290411,15.62813768,0.0049998
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+19.11666667,0.192407589,14.19184263,3.724815084,20.602076,0
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+22.88333333,0,8.671503158,3.436566442,19.95572989,0
+23.91666667,0,7.349183684,3.425544621,20.58187768,0
+25.68333333,0,6.200136316,3.411347021,20.85084505,0
+26.61666667,0,5.242468421,3.383138632,21.04520232,0
+27.55,0,3.309699474,3.382765011,21.86673789,0
+28.68333333,0,2.741532632,3.402566926,21.94361516,0
+29.66666667,0,2.233852105,3.756012442,24.06423221,0
+30.68333333,0,1.633804737,3.402193305,22.53039684,0
+31.61666667,0,1.533154737,3.421995221,21.51780168,0
+32.63333333,0,1.230434211,3.362215853,21.90507347,0
+33.88333333,0,0.967684737,3.370061895,22.65715158,0