chemotools 0.1.5__py3-none-any.whl → 0.1.7__py3-none-any.whl

chemotools/smooth/_median_filter.py

@@ -1,12 +1,12 @@
+from typing import Literal
+
 import numpy as np
 from scipy.ndimage import median_filter
 from sklearn.base import BaseEstimator, TransformerMixin, OneToOneFeatureMixin
-from sklearn.utils.validation import check_is_fitted
-
-from chemotools.utils.check_inputs import check_input
+from sklearn.utils.validation import check_is_fitted, validate_data
 
 
-class MedianFilter(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
+class MedianFilter(TransformerMixin, OneToOneFeatureMixin, BaseEstimator):
     """
     A transformer that calculates the median filter of the input data.
 
@@ -27,7 +27,21 @@ class MedianFilter(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
     transform(X, y=0, copy=True)
         Transform the input data by calculating the median filter.
     """
-    def __init__(self, window_size: int = 3, mode: str = 'nearest') -> None:
+
+    def __init__(
+        self,
+        window_size: int = 3,
+        mode: Literal[
+            "reflect",
+            "constant",
+            "nearest",
+            "mirror",
+            "wrap",
+            "grid-constant",
+            "grid-mirror",
+            "grid-wrap",
+        ] = "nearest",
+    ) -> None:
         self.window_size = window_size
         self.mode = mode
 
@@ -49,8 +63,9 @@ class MedianFilter(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
             The fitted transformer.
         """
         # Check that X is a 2D array and has only finite values
-        X = self._validate_data(X)
-
+        X = validate_data(
+            self, X, y="no_validation", ensure_2d=True, reset=True, dtype=np.float64
+        )
         return self
 
     def transform(self, X: np.ndarray, y=None) -> np.ndarray:
@@ -74,8 +89,15 @@ class MedianFilter(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
         check_is_fitted(self, "n_features_in_")
 
         # Check that X is a 2D array and has only finite values
-        X = check_input(X)
-        X_ = X.copy()
+        X_ = validate_data(
+            self,
+            X,
+            y="no_validation",
+            ensure_2d=True,
+            copy=True,
+            reset=False,
+            dtype=np.float64,
+        )
 
         if X_.shape[1] != self.n_features_in_:
             raise ValueError(

chemotools/smooth/_savitzky_golay_filter.py

@@ -1,12 +1,12 @@
+from typing import Literal
+
 import numpy as np
 from scipy.signal import savgol_filter
 from sklearn.base import BaseEstimator, TransformerMixin, OneToOneFeatureMixin
-from sklearn.utils.validation import check_is_fitted
-
-from chemotools.utils.check_inputs import check_input
+from sklearn.utils.validation import check_is_fitted, validate_data
 
 
-class SavitzkyGolayFilter(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
+class SavitzkyGolayFilter(TransformerMixin, OneToOneFeatureMixin, BaseEstimator):
     """
     A transformer that calculates the Savitzky-Golay filter of the input data.
 
@@ -34,7 +34,10 @@ class SavitzkyGolayFilter(OneToOneFeatureMixin, BaseEstimator, TransformerMixin)
     """
 
     def __init__(
-        self, window_size: int = 3, polynomial_order: int = 1, mode: str = "nearest"
+        self,
+        window_size: int = 3,
+        polynomial_order: int = 1,
+        mode: Literal["mirror", "constant", "nearest", "wrap", "interp"] = "nearest",
     ) -> None:
         self.window_size = window_size
         self.polynomial_order = polynomial_order
@@ -58,8 +61,9 @@ class SavitzkyGolayFilter(OneToOneFeatureMixin, BaseEstimator, TransformerMixin)
             The fitted transformer.
         """
         # Check that X is a 2D array and has only finite values
-        self._validate_data(X)
-
+        X = validate_data(
+            self, X, y="no_validation", ensure_2d=True, reset=True, dtype=np.float64
+        )
         return self
 
     def transform(self, X: np.ndarray, y=None) -> np.ndarray:
@@ -83,8 +87,15 @@ class SavitzkyGolayFilter(OneToOneFeatureMixin, BaseEstimator, TransformerMixin)
         check_is_fitted(self, "n_features_in_")
 
         # Check that X is a 2D array and has only finite values
-        X = check_input(X)
-        X_ = X.copy()
+        X_ = validate_data(
+            self,
+            X,
+            y="no_validation",
+            ensure_2d=True,
+            copy=True,
+            reset=False,
+            dtype=np.float64,
+        )
 
         if X_.shape[1] != self.n_features_in_:
             raise ValueError(

chemotools/smooth/_whittaker_smooth.py

@@ -2,17 +2,17 @@ import numpy as np
 from scipy.sparse import csc_matrix, eye, diags
 from scipy.sparse.linalg import spsolve
 from sklearn.base import BaseEstimator, TransformerMixin, OneToOneFeatureMixin
-from sklearn.utils.validation import check_is_fitted
+from sklearn.utils.validation import (
+    check_is_fitted,
+    validate_data,
+)  # This code is adapted from the following source:
 
-from chemotools.utils.check_inputs import check_input
-
-# This code is adapted from the following source:
-# Z.-M. Zhang, S. Chen, and Y.-Z. Liang, 
-# Baseline correction using adaptive iteratively reweighted penalized least squares. 
+# Z.-M. Zhang, S. Chen, and Y.-Z. Liang,
+# Baseline correction using adaptive iteratively reweighted penalized least squares.
 # Analyst 135 (5), 1138-1146 (2010).
 
 
-class WhittakerSmooth(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
+class WhittakerSmooth(TransformerMixin, OneToOneFeatureMixin, BaseEstimator):
     """
     A transformer that calculates the Whittaker smooth of the input data.
 
@@ -32,6 +32,7 @@ class WhittakerSmooth(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
     transform(X, y=0, copy=True)
         Transform the input data by calculating the Whittaker smooth.
     """
+
     def __init__(
         self,
         lam: float = 1e2,
@@ -58,8 +59,9 @@ class WhittakerSmooth(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
             The fitted transformer.
         """
         # Check that X is a 2D array and has only finite values
-        X = self._validate_data(X)
-
+        X = validate_data(
+            self, X, y="no_validation", ensure_2d=True, reset=True, dtype=np.float64
+        )
         return self
 
     def transform(self, X: np.ndarray, y=None) -> np.ndarray:
@@ -83,8 +85,15 @@ class WhittakerSmooth(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
         check_is_fitted(self, "n_features_in_")
 
         # Check that X is a 2D array and has only finite values
-        X = check_input(X)
-        X_ = X.copy()
+        X_ = validate_data(
+            self,
+            X,
+            y="no_validation",
+            ensure_2d=True,
+            copy=True,
+            reset=False,
+            dtype=np.float64,
+        )
 
         # Check that the number of features is the same as the fitted data
         if X_.shape[1] != self.n_features_in_:

{chemotools-0.1.5.dist-info → chemotools-0.1.7.dist-info}/METADATA

@@ -1,23 +1,22 @@
-Metadata-Version: 2.1
+Metadata-Version: 2.3
 Name: chemotools
-Version: 0.1.5
-Summary: Package to integrate chemometrics in scikit-learn pipelines
-Home-page: https://github.com/paucablop/chemotools
-Author: Pau Cabaneros Lopez
-Author-email: pau.cabaneros@gmail.com
-Project-URL: Bug Tracker, https://github.com/paucablop/chemotools/issues/
-Classifier: Programming Language :: Python :: 3
+Version: 0.1.7
+Summary: chemotools: A Python Package that Integrates Chemometrics and scikit-learn
+License: MIT
+Author: Pau Cabaneros
+Requires-Python: >=3.10,<4.0
 Classifier: License :: OSI Approved :: MIT License
-Classifier: Operating System :: OS Independent
-Requires-Python: >=3.9
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Requires-Dist: numpy (>=2.0.0,<3.0.0)
+Requires-Dist: pandas (>=2.0.0,<3.0.0)
+Requires-Dist: polars (>=1.17.0,<2.0.0)
+Requires-Dist: pyarrow (>=18.0.0,<19.0.0)
+Requires-Dist: scikit-learn (>=1.4.0,<2.0.0)
 Description-Content-Type: text/markdown
-License-File: LICENSE
-Requires-Dist: numpy
-Requires-Dist: pandas
-Requires-Dist: polars
-Requires-Dist: pyarrow
-Requires-Dist: scipy
-Requires-Dist: scikit-learn >=1.4.0
 
 ![chemotools](assets/images/logo_pixel.png)
 
@@ -27,6 +26,8 @@ Requires-Dist: scikit-learn >=1.4.0
 [![pypi](https://img.shields.io/pypi/l/chemotools)](https://github.com/paucablop/chemotools/blob/main/LICENSE)
 [![codecov](https://codecov.io/github/paucablop/chemotools/branch/main/graph/badge.svg?token=D7JUJM89LN)](https://codecov.io/github/paucablop/chemotools)
 [![Downloads](https://static.pepy.tech/badge/chemotools)](https://pepy.tech/project/chemotools)
+[![DOI](https://joss.theoj.org/papers/10.21105/joss.06802/status.svg)](https://doi.org/10.21105/joss.06802)
+
 
 # __chemotools__
 

chemotools-0.1.7.dist-info/RECORD

@@ -0,0 +1,51 @@
+chemotools/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+chemotools/augmentation/__init__.py,sha256=xIUoWov_aluoW5L3zpVAahyPdkWA5erApW-duzdE_9A,385
+chemotools/augmentation/baseline_shift.py,sha256=kIlYvmKS9pu9vh_-eZ7PSHPuH_58V9mgYbSJt6Gq3BA,3476
+chemotools/augmentation/exponential_noise.py,sha256=fhZ4zQGGqmW-OiSu388th6IhgXrFj1xOguqKYAgj8Y4,3348
+chemotools/augmentation/index_shift.py,sha256=w1maDHGLAKSiGAQ8c9yYHofs_PJnxeN0nB1RU-pINcE,6042
+chemotools/augmentation/normal_noise.py,sha256=-se2Xv1pAWt9HY7H5yC4XlxRArPKZWGeTy2MdyN4lBE,3318
+chemotools/augmentation/spectrum_scale.py,sha256=hMsmzXpssbI7tGm_YnQn9wjbByso3CgVxd3Hs8kfLS8,3442
+chemotools/augmentation/uniform_noise.py,sha256=8a-AYzEDIkLckL6FK2i8mr_jXnQGcFaKXh_roGCICaQ,3456
+chemotools/baseline/__init__.py,sha256=VzoblGg8Hx_FkTc_n7a-ZjGvtKP8JE_NwJKWenGFQkM,584
+chemotools/baseline/_air_pls.py,sha256=eotXuIEsus7Z-c17oLx8UbiwOHM7DzQJ6rruHnwCGPQ,5067
+chemotools/baseline/_ar_pls.py,sha256=Cl0tN0DGQA8JpnbIge4cBqT7aGQ7yltppYEDI6tWqiM,4385
+chemotools/baseline/_constant_baseline_correction.py,sha256=2ARXIma3m_He5KJs0t0Bz3m0Hd7CNHDR4Dd4XfjMWgs,3893
+chemotools/baseline/_cubic_spline_correction.py,sha256=Qr8jLwAM4JIcD-8G6BBU2vLSLyi44iHiIpJrHyZ6qJE,3432
+chemotools/baseline/_linear_correction.py,sha256=jYUy1q5hlBIhoQr5yPWbqr65pTK8NCVPdJdjVg1SFtg,3258
+chemotools/baseline/_non_negative.py,sha256=0Huq4fKAzAoX9nr6Fk-Awx5xBqmah4jTcn0TY31FJQc,2741
+chemotools/baseline/_polynomial_correction.py,sha256=jzoTyj5a9dHBtefTKVer8CVpCwWqV25Ruj7mq7Ra_PI,4005
+chemotools/baseline/_subtract_reference.py,sha256=B92DAYJmJR5VtWTM7Q6_orvIl2xaadmvbGr1r_ZJALA,3379
+chemotools/datasets/__init__.py,sha256=WcchczWPH-A22DmYEnz2-u8A6vfVviJ6tOCBB0zaIAU,196
+chemotools/datasets/_base.py,sha256=g_-R6c9WI5lt_j40FgA_mvEFzFHM9eGW6hj9d1e29P4,4883
+chemotools/datasets/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+chemotools/datasets/data/coffee_labels.csv,sha256=ZXQWQIf8faLHjdnHfRoXfxMR56kq9Q1BGPZBkQyhGlY,487
+chemotools/datasets/data/coffee_spectra.csv,sha256=VA-sN4u0hC5iALlRxxkj-K87Lz3b3mmUHBJPoDXychI,2206147
+chemotools/datasets/data/fermentation_hplc.csv,sha256=AMmiFQxwaXrH8aN310-3h1YQDiDrT8JNRv1RDvhEvg4,2140
+chemotools/datasets/data/fermentation_spectra.csv,sha256=MaaNMQP0lygJgFbEoUX0OUqdA-id8mF5Llvf_vj9tJk,15237508
+chemotools/datasets/data/train_hplc.csv,sha256=DjtmqiePOWB-F6TsOGFngE1pKyXkb7Xmsi-1CLxsTnE,249
+chemotools/datasets/data/train_spectra.csv,sha256=iVF19W52NHlbqq8BbLomn8n47kSPT0QxJv7wtQX4yjQ,203244
+chemotools/derivative/__init__.py,sha256=FkckdzO30jrRWPGpIU3cfnaTtxPtNT5Tb2G9F9PmVTw,134
+chemotools/derivative/_norris_william.py,sha256=rMY_yntpiB5fbSM1tPph4AaGmF1k-HqJp7o48ijePBs,4958
+chemotools/derivative/_savitzky_golay.py,sha256=CuCrKoLmrB1YmJ4ihIykgkL3tO3frqkStMogtsVhO3A,3632
+chemotools/feature_selection/__init__.py,sha256=1_i28hIxijjwhMypTy1w2fLbzXXVkKD5IYzzY8ZSuHw,117
+chemotools/feature_selection/_index_selector.py,sha256=lNTP2b7P3doWl30KiAr3Xd2HOMxeUmj24MuqoXl4Voc,3556
+chemotools/feature_selection/_range_cut.py,sha256=lVVVC30ZsK2z9jsDGb_z6l8Ty2I89yM05_dIDbMP73Q,3564
+chemotools/scale/__init__.py,sha256=eztqcHg-TKE1Rr0N9ArfytHk8teuqVfi4SZi2DS96vc,175
+chemotools/scale/_min_max_scaler.py,sha256=YvqRkV2pXu-viQrpjzWcp9KmSSCYSoubSnrZHRLqgKQ,3011
+chemotools/scale/_norm_scaler.py,sha256=CHWSir2q-pL1hxzw_ZB45yi4mw-SkJ4YOa1CUL4nm2I,2568
+chemotools/scale/_point_scaler.py,sha256=je-vomAk7g3Q7yxmisQK4-3ndKEKI2wDwLrUiNuwzzA,3505
+chemotools/scatter/__init__.py,sha256=ftyC_MGurzxpWMie8WlFDGh5ylalK2K3aCSN4qUzQAw,459
+chemotools/scatter/_extended_multiplicative_scatter_correction.py,sha256=2OitT0QBYepvigmfmfpGWOLjq9y3iycOdTt-WhqLNhs,6801
+chemotools/scatter/_multiplicative_scatter_correction.py,sha256=XKa19Vk7F6-JxWPMIt7qmxdySdbliAVJwsKwPhY02O0,6097
+chemotools/scatter/_robust_normal_variate.py,sha256=nPfcvjHEpwkcSCjdvD86WN9q2wVMCeZ2Z8wMzcBpM3Y,3110
+chemotools/scatter/_standard_normal_variate.py,sha256=22mJzbbZoXQY-_hHAhGO0vzfYwr3oMqaR6xPjJryHtk,2582
+chemotools/smooth/__init__.py,sha256=G8JvAoBK9d18-k6XgukqN6dbJP-dsEgeDdbKbZdCIkA,265
+chemotools/smooth/_mean_filter.py,sha256=KVAqOzYWv-SnDX2HD3zLWSSDNePi2Zy3EV9NwIX2H38,2827
+chemotools/smooth/_median_filter.py,sha256=9ndTJCwrZirWlvDNldiigMddy79KIGq9OwwYNSXaw14,3111
+chemotools/smooth/_savitzky_golay_filter.py,sha256=27iFUWxdL9_7oZabR0R5L0ZTpBmYfVUjx2XCTukihBE,3509
+chemotools/smooth/_whittaker_smooth.py,sha256=lpLAyf4GdyDW4ulT1nyEoK6xQEl2cVUKquawQdGWbHU,3571
+chemotools/utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+chemotools-0.1.7.dist-info/LICENSE,sha256=qtyOy2wDQVX9hxp58h3T-6Lmfv-mSCHoSRkcLUdM9bg,1070
+chemotools-0.1.7.dist-info/METADATA,sha256=cLjx8z4fGKdTHdIyDZ1VGd6WgXX-WlXtw9OwqaYm0Fo,5239
+chemotools-0.1.7.dist-info/WHEEL,sha256=IYZQI976HJqqOpQU6PHkJ8fb3tMNBFjg-Cn-pwAbaFM,88
+chemotools-0.1.7.dist-info/RECORD,,

{chemotools-0.1.5.dist-info → chemotools-0.1.7.dist-info}/WHEEL

@@ -1,5 +1,4 @@
 Wheel-Version: 1.0
-Generator: bdist_wheel (0.42.0)
+Generator: poetry-core 2.0.1
 Root-Is-Purelib: true
 Tag: py3-none-any
-

chemotools/utils/check_inputs.py

@@ -1,14 +0,0 @@
-from sklearn.utils.validation import check_array
-
-
-def check_input(X, y=None):
-    # Check that X is a 2D array and has only finite values
-    X = check_array(X, ensure_2d=True, force_all_finite=True)
-
-    # Check that y is None or a 1D array of the same length as X
-    if y is not None:
-        y = y.reshape(-1, 1) if y.ndim == 1 else y
-        y = check_array(y, force_all_finite=True)
-        if len(y) != X.shape[0]:
-            raise ValueError("y must have the same number of samples as X")
-    return X

chemotools-0.1.5.dist-info/RECORD

@@ -1,58 +0,0 @@
-chemotools/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-chemotools/augmentation/__init__.py,sha256=LiYw-QE-cxiYY0ua4SOgL0sC_-uAjkykkcj7gRP8Mic,246
-chemotools/augmentation/baseline_shift.py,sha256=Zs0-3zHWaK26f2qGBRRMxA-q6FPxPG00g-8sHe61UAc,3213
-chemotools/augmentation/exponential_noise.py,sha256=X2HTpL9zoiu0cFq3VsTxS3x_IO_tA_DF2vJyKgh4_UA,3082
-chemotools/augmentation/index_shift.py,sha256=7ujZ_sz4mWEUJMDCHyaLxhTZ5-_K3nQPwtk6y6SLR9Q,3198
-chemotools/augmentation/normal_noise.py,sha256=NmzTuIJKyk6tfDJgmeX9iAzsKlJJk3984tS8nLLG9dg,3051
-chemotools/augmentation/spectrum_scale.py,sha256=WgMw_bCxWbyAYgYBO3q4PbbzcTDyBvVD73kxPfj3cdY,3174
-chemotools/augmentation/uniform_noise.py,sha256=szGhk9T7SDe_6v5N8n8ztf7lxHVMiqqzrgL0JGHystw,3175
-chemotools/baseline/__init__.py,sha256=LFhsmzqv9RYxDS5-vK9jIf3ArNUSZ6yOF4SeUyVF6iA,381
-chemotools/baseline/_air_pls.py,sha256=bYAjemEWZr7oiYJegO0r5gtO16zr0BdJYjmEikA1yBc,5116
-chemotools/baseline/_ar_pls.py,sha256=tZi-89GMIStZUufz9AXVHU6TC1J6fAX4M1rAaIqgSvE,4431
-chemotools/baseline/_constant_baseline_correction.py,sha256=oxxzgCtnSHTEb9QczrxsmcHLtvCoKj6IQrH4M_5yNfw,3898
-chemotools/baseline/_cubic_spline_correction.py,sha256=pHpRdD6oVnn4BRg9CumlPJdAikG076kGjCU8mkMNpgw,3187
-chemotools/baseline/_linear_correction.py,sha256=DJow940emZQdcAKpCrkp7l5wyTYURLkr-hhHU6Pzlgw,3022
-chemotools/baseline/_non_negative.py,sha256=SyiS_-cfnypLXY3gC80oo7doqXUlHAAgmwrkRN4iNX8,2536
-chemotools/baseline/_polynomial_correction.py,sha256=0w9qA_w5dc9IIv5KMmAOZ06hWDuk-uyealsTaZX2qgw,3749
-chemotools/baseline/_subtract_reference.py,sha256=vfre6Z-bgDCwwl3VnpahmGJTBFJVK9HGBrUsjfl2O9o,3135
-chemotools/datasets/__init__.py,sha256=ojqxb-C_eDmizwUqVCJ8BqJxwULD7_hWCyVIA1uRO0c,116
-chemotools/datasets/_base.py,sha256=ftAmf2jHWUW_YQobXCsIFC617PeXwsmZIwAgab9EvL8,4890
-chemotools/datasets/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-chemotools/datasets/data/coffee_labels.csv,sha256=ZXQWQIf8faLHjdnHfRoXfxMR56kq9Q1BGPZBkQyhGlY,487
-chemotools/datasets/data/coffee_spectra.csv,sha256=VA-sN4u0hC5iALlRxxkj-K87Lz3b3mmUHBJPoDXychI,2206147
-chemotools/datasets/data/fermentation_hplc.csv,sha256=AMmiFQxwaXrH8aN310-3h1YQDiDrT8JNRv1RDvhEvg4,2140
-chemotools/datasets/data/fermentation_spectra.csv,sha256=MaaNMQP0lygJgFbEoUX0OUqdA-id8mF5Llvf_vj9tJk,15237508
-chemotools/datasets/data/train_hplc.csv,sha256=DjtmqiePOWB-F6TsOGFngE1pKyXkb7Xmsi-1CLxsTnE,249
-chemotools/datasets/data/train_spectra.csv,sha256=iVF19W52NHlbqq8BbLomn8n47kSPT0QxJv7wtQX4yjQ,203244
-chemotools/derivative/__init__.py,sha256=a9RAUYDG4C8VNJBbirRCpslKjEcKfRxUtSa39c3gp1s,86
-chemotools/derivative/_norris_william.py,sha256=NKmuo95vNWHQOdcww7APU9Z4s1wWExIRaj9O2Xrx8Bs,4753
-chemotools/derivative/_savitzky_golay.py,sha256=5At4sexJH0RvjkrvVfJvhIfaxXD3vE4Ozq1VClb3qlU,3417
-chemotools/feature_selection/__init__.py,sha256=p47SuyI7jMpV7kiaAsv2hA20smKf5Yo6447LfrNdDhY,76
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chemotools-0.1.5.dist-info/top_level.txt

@@ -1,2 +0,0 @@
-chemotools
-tests

tests/fixtures.py

@@ -1,89 +0,0 @@
-import numpy as np
-import os
-import pytest
-
-
-test_directory = os.path.dirname(os.path.abspath(__file__))
-
-path_to_resources = os.path.join(test_directory, "resources")
-
-
-@pytest.fixture
-def spectrum() -> np.ndarray:
-    return [
-        np.loadtxt(
-            os.path.join(path_to_resources, "spectrum.csv"), delimiter=","
-        ).tolist()
-    ]
-
-
-@pytest.fixture
-def spectrum_arpls() -> np.ndarray:
-    return [
-        np.loadtxt(
-            os.path.join(path_to_resources, "spectrum_arpls.csv"), delimiter=","
-        ).tolist()
-    ]
-
-
-@pytest.fixture
-def reference_airpls() -> np.ndarray:
-    return [
-        np.loadtxt(
-            os.path.join(path_to_resources, "reference_airpls.csv"), delimiter=","
-        ).tolist()
-    ]
-
-
-@pytest.fixture
-def reference_arpls() -> np.ndarray:
-    return [
-        np.loadtxt(
-            os.path.join(path_to_resources, "reference_arpls.csv"), delimiter=","
-        ).tolist()
-    ]
-
-
-@pytest.fixture
-def reference_msc_mean() -> np.ndarray:
-    return [
-        np.loadtxt(
-            os.path.join(path_to_resources, "reference_msc_mean.csv"), delimiter=","
-        ).tolist()
-    ]
-
-
-@pytest.fixture
-def reference_msc_median() -> np.ndarray:
-    return [
-        np.loadtxt(
-            os.path.join(path_to_resources, "reference_msc_median.csv"), delimiter=","
-        ).tolist()
-    ]
-
-
-@pytest.fixture
-def reference_sg_15_2() -> np.ndarray:
-    return [
-        np.loadtxt(
-            os.path.join(path_to_resources, "reference_sg_15_2.csv"), delimiter=","
-        ).tolist()
-    ]
-
-
-@pytest.fixture
-def reference_snv() -> np.ndarray:
-    return [
-        np.loadtxt(
-            os.path.join(path_to_resources, "reference_snv.csv"), delimiter=","
-        ).tolist()
-    ]
-
-
-@pytest.fixture
-def reference_whitakker() -> np.ndarray:
-    return [
-        np.loadtxt(
-            os.path.join(path_to_resources, "reference_whitakker.csv"), delimiter=","
-        ).tolist()
-    ]

tests/test_datasets.py

@@ -1,111 +0,0 @@
-import pandas as pd
-import polars as pl
-import pytest
-
-from chemotools.datasets import (
-    load_coffee,
-    load_fermentation_test,
-    load_fermentation_train,
-)
-
-
-def test_load_coffee_pandas():
-    # Arrange
-
-    # Act
-    coffee_spectra, coffee_labels = load_coffee()
-
-    # Assert
-    assert coffee_spectra.shape == (60, 1841)
-    assert coffee_labels.shape == (60, 1)
-    assert isinstance(coffee_spectra, pd.DataFrame)
-    assert isinstance(coffee_labels, pd.DataFrame)
-
-
-def test_load_coffee_polars():
-    # Arrange
-
-    # Act
-    coffee_spectra, coffee_labels = load_coffee(set_output="polars")
-
-    # Assert
-    assert coffee_spectra.shape == (60, 1841)
-    assert coffee_labels.shape == (60, 1)
-    assert isinstance(coffee_spectra, pl.DataFrame)
-    assert isinstance(coffee_labels, pl.DataFrame)
-
-
-def test_load_coffee_exception():
-    # Arrange
-
-    # Act and Assert
-    with pytest.raises(ValueError):
-        coffee_spectra, coffee_labels = load_coffee(set_output="plars")
-
-
-def test_load_fermentation_test_pandas():
-    # Arrange
-
-    # Act
-    test_spectra, test_hplc = load_fermentation_test()
-
-    # Assert
-    assert test_spectra.shape == (1629, 1047)
-    assert test_hplc.shape == (34, 6)
-    assert isinstance(test_spectra, pd.DataFrame)
-    assert isinstance(test_hplc, pd.DataFrame)
-
-
-def test_load_fermentation_test_polars():
-    # Arrange
-
-    # Act
-    test_spectra, test_hplc = load_fermentation_test(set_output="polars")
-
-    # Assert
-    assert test_spectra.shape == (1629, 1047)
-    assert test_hplc.shape == (34, 6)
-    assert isinstance(test_spectra, pl.DataFrame)
-    assert isinstance(test_hplc, pl.DataFrame)
-
-
-def test_load_fermentation_test_exception():
-    # Arrange
-
-    # Act and Assert
-    with pytest.raises(ValueError):
-        test_spectra, test_hplc = load_fermentation_test(set_output="plars")
-
-
-def test_load_fermentation_train_pandas():
-    # Arrange
-
-    # Act
-    train_spectra, train_hplc = load_fermentation_train()
-
-    # Assert
-    assert train_spectra.shape == (21, 1047)
-    assert train_hplc.shape == (21, 1)
-    assert isinstance(train_spectra, pd.DataFrame)
-    assert isinstance(train_hplc, pd.DataFrame)
-
-
-def test_load_fermentation_train_polars():
-    # Arrange
-
-    # Act
-    train_spectra, train_hplc = load_fermentation_train(set_output="polars")
-
-    # Assert
-    assert train_spectra.shape == (21, 1047)
-    assert train_hplc.shape == (21, 1)
-    assert isinstance(train_spectra, pl.DataFrame)
-    assert isinstance(train_hplc, pl.DataFrame)
-
-
-def test_load_fermentation_train_exception():
-    # Arrange
-
-    # Act and Assert
-    with pytest.raises(ValueError):
-        train_spectra, train_hplc = load_fermentation_train(set_output="plars")