chemotools 0.0.22__py3-none-any.whl → 0.1.6__py3-none-any.whl

chemotools/variable_selection/range_cut.py

@@ -1,121 +0,0 @@
-import numpy as np
-from sklearn.base import BaseEstimator, TransformerMixin, OneToOneFeatureMixin
-from sklearn.utils.validation import check_is_fitted
-
-from chemotools.utils.check_inputs import check_input
-
-
-class RangeCut(OneToOneFeatureMixin, BaseEstimator, TransformerMixin):
-    """
-    A transformer that cuts the input data to a specified range. The range is specified:
-    - by the indices of the start and end of the range,
-    - by the wavenumbers of the start and end of the range. In this case, the wavenumbers 
-        must be provided to the transformer when it is initialised. If the wavenumbers
-        are not provided, the indices will be used instead. The wavenumbers must be
-        provided in ascending order.
-
-    Parameters
-    ----------
-    wavenumbers : array-like, optional
-        The wavenumbers of the input data. If not provided, the indices will be used
-        instead. Default is None. If provided, the wavenumbers must be provided in
-        ascending order.
-
-    start : int, optional
-        The index or wavenumber of the start of the range. Default is 0.
-
-    end : int, optional
-        The index or wavenumber of the end of the range. Default is -1.
-
-    Attributes
-    ----------
-    n_features_in_ : int
-        The number of features in the input data.
-
-    _is_fitted : bool
-        Whether the transformer has been fitted to data.
-
-    Methods
-    -------
-    fit(X, y=None)
-        Fit the transformer to the input data.
-
-    transform(X, y=0, copy=True)
-        Transform the input data by cutting it to the specified range.
-    """
-    def __init__(
-        self,
-        wavenumbers: np.ndarray = None,
-        start: int = 0,
-        end: int = -1,
-    ):
-        self.wavenumbers = wavenumbers
-        self.start = self._find_index(start)
-        self.end = self._find_index(end)
-
-    def fit(self, X: np.ndarray, y=None) -> "RangeCut":
-        """
-        Fit the transformer to the input data.
-
-        Parameters
-        ----------
-        X : array-like of shape (n_samples, n_features)
-            The input data to fit the transformer to.
-
-        y : None
-            Ignored.
-
-        Returns
-        -------
-        self : RangeCut
-            The fitted transformer.
-        """
-        # Check that X is a 2D array and has only finite values
-        X = check_input(X)
-
-        # Set the number of features
-        self.n_features_in_ = X.shape[1]
-
-        # Set the fitted attribute to True
-        self._is_fitted = True
-
-        return self
-
-    def transform(self, X: np.ndarray, y=None) -> np.ndarray:
-        """
-        Transform the input data by cutting it to the specified range.
-
-        Parameters
-        ----------
-        X : array-like of shape (n_samples, n_features)
-            The input data to transform.
-
-        y : None
-            Ignored.
-
-        Returns
-        -------
-        X_ : np.ndarray of shape (n_samples, n_features)
-            The transformed data.
-        """
-        # Check that the estimator is fitted
-        check_is_fitted(self, "_is_fitted")
-
-        # Check that X is a 2D array and has only finite values
-        X = check_input(X)
-        X_ = X.copy()
-
-        # Check that the number of features is the same as the fitted data
-        if X_.shape[1] != self.n_features_in_:
-            raise ValueError(
-                f"Expected {self.n_features_in_} features but got {X_.shape[1]}"
-            )
-
-        # Range cut the spectra
-        return X_[:, self.start : self.end]
-
-    def _find_index(self, target: float) -> int:
-        if self.wavenumbers is None:
-            return target
-        wavenumbers = np.array(self.wavenumbers)
-        return np.argmin(np.abs(wavenumbers - target))

chemotools-0.0.22.dist-info/RECORD

@@ -1,39 +0,0 @@
-chemotools/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-chemotools/baseline/__init__.py,sha256=W61mEZU_9-sVGRkP2MJOIhd6e9KsOS1BYjxm1NOMIyM,373
-chemotools/baseline/air_pls.py,sha256=qn03l66IrxW7woFbRmRqCmfZHzQ7KKW8A7ogTxTHKo0,5443
-chemotools/baseline/ar_pls.py,sha256=OY2cpU2X6KIBR9ag3PAJXo_uQbniIV58zbUJxCxvZWs,4736
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-chemotools/baseline/non_negative.py,sha256=17_82l95U9kgoQ3Pdz3-jGv8B51JzqPdHODt6PegWRw,2864
-chemotools/baseline/polynomial_correction.py,sha256=caP866fwZb7PASyz6oezgg8hdZtFMT0EimK89TGSTSc,4059
-chemotools/baseline/subtract_reference.py,sha256=Pht87XadXK0URq2fun66OHaUk_cx56AkF84ta3VJy_8,3441
-chemotools/derivative/__init__.py,sha256=x2F0IJ-uCbEYFoXFbZl_RTPCbSq82vqGOwlM9R_2Klo,84
-chemotools/derivative/norris_william.py,sha256=M7Uax3Aq44CbqmRO0GvP34NVxfRr9NYh5QRwhIAjpNU,5015
-chemotools/derivative/savitzky_golay.py,sha256=fFzQRVGVXQIUkHp1x9dqfLVPlyStubIhSj9aGfZKuXY,3745
-chemotools/scale/__init__.py,sha256=qRDhHXhkwXrr0a9ctKVpjp8X8H8Wcu2pelavehv-8ik,115
-chemotools/scale/index_scaler.py,sha256=GsSVEfhVud-ZSVF7YwJBbix976W4a-1SXtbjUtQdqZ4,2661
-chemotools/scale/min_max_scaler.py,sha256=zjhPhP5PcLh796VhNxo73INutGkUThe08B6IxMVD3X8,2850
-chemotools/scale/norm_scaler.py,sha256=qNs-npf5Jqcp8RYqt88_5-zwd-yIo-J1jItgUTFeozs,2699
-chemotools/scatter/__init__.py,sha256=n47sqTpKK4N8bt6howklP8Z2ceZrkASTqfztwfGlEfc,137
-chemotools/scatter/extended_multiplicative_scatter_correction.py,sha256=Xe2tEF06zXe4Kuox9NyR6e2jkCBx4zkZaJc9zgwxngE,1073
-chemotools/scatter/multiplicative_scatter_correction.py,sha256=Qme8lSQdyaUmQ2vbtVUTpOkm5tZvDHBCOuPlQ3dGMIU,3955
-chemotools/scatter/standard_normal_variate.py,sha256=wmK_8ea2CvoLaGebBFKr8zAU7QjGbaKAg04y6iZ4sDc,2681
-chemotools/smooth/__init__.py,sha256=Kwg3jVnl-W-efTHMR6-6hQsTp-An1lYQ1lZFj6sNMtg,176
-chemotools/smooth/mean_filter.py,sha256=fcC4EjO57Br3I9SJqWDJRxPxAv2WjjmXTECdBmBYXLI,2953
-chemotools/smooth/median_filter.py,sha256=5tR931HIej-yrw1SoV9t09gi55QKbZ3eCTeO-EjNSU8,2966
-chemotools/smooth/savitzky_golay_filter.py,sha256=OlkW4-gHsgk7HFf7yeweKkL6aOZpNqMSbUpvKjC66KY,3523
-chemotools/smooth/whittaker_smooth.py,sha256=OVEYEstsURgkLbjwRiBWeN_XNs_JOFeD60uyZsVtrHQ,3664
-chemotools/utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-chemotools/utils/check_inputs.py,sha256=fRAV4HIaGamdj_PNXSNnl7LurXytACNTGO51rhPpMUY,512
-chemotools/variable_selection/__init__.py,sha256=E5WmqGRkM6XgzmhTolP3Tu9KyCtEDk_Jcc1bEHvxVEg,31
-chemotools/variable_selection/range_cut.py,sha256=Gh6flGp616k8gFBNBzxjfz49lncrFulMWukTOPExDTg,3709
-tests/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-tests/fixtures.py,sha256=Xa-Vd62Kd1fyWg3PLUSP6iIkOK8etrbyOkMJTn3dvX8,1933
-tests/test_functionality.py,sha256=LsoRlbcWYeK2DJD3Z6S6mo6omFHKCw7dFhzO_jBuP0I,10557
-tests/test_sklearn_compliance.py,sha256=IBsAQ-U5vo11ezfiutXY5HU9DoorxIkTF_6EXa2Fwbc,4100
-chemotools-0.0.22.dist-info/LICENSE,sha256=qtyOy2wDQVX9hxp58h3T-6Lmfv-mSCHoSRkcLUdM9bg,1070
-chemotools-0.0.22.dist-info/METADATA,sha256=W3QxPFeaCLaiG9-YOXKwnAJs40DoPRA7sLGURnSdOxQ,4993
-chemotools-0.0.22.dist-info/WHEEL,sha256=pkctZYzUS4AYVn6dJ-7367OJZivF2e8RA9b_ZBjif18,92
-chemotools-0.0.22.dist-info/top_level.txt,sha256=eNcNcKSdo-1H_2gwSDrS__dr7BM3R73Cnn-pBiW5FEw,17
-chemotools-0.0.22.dist-info/RECORD,,

chemotools-0.0.22.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_functionality.py

@@ -1,397 +0,0 @@
-import numpy as np
-
-from chemotools.baseline import (
-    AirPls,
-    ArPls,
-    ConstantBaselineCorrection,
-    LinearCorrection,
-    NonNegative,
-    SubtractReference,
-)
-from chemotools.derivative import NorrisWilliams, SavitzkyGolay
-from chemotools.scale import IndexScaler, MinMaxScaler, NormScaler
-from chemotools.scatter import MultiplicativeScatterCorrection, StandardNormalVariate
-from chemotools.smooth import MeanFilter, MedianFilter, WhittakerSmooth
-from chemotools.variable_selection import RangeCut
-from tests.fixtures import (
-    spectrum,
-    spectrum_arpls,
-    reference_airpls,
-    reference_arpls,
-    reference_msc_mean,
-    reference_msc_median,
-    reference_sg_15_2,
-    reference_snv,
-    reference_whitakker,
-)
-
-
-def test_air_pls(spectrum, reference_airpls):
-    # Arrange
-    air_pls = AirPls()
-
-    # Act
-    spectrum_corrected = air_pls.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], reference_airpls[0], atol=1e-7)
-
-
-def test_ar_pls(spectrum_arpls, reference_arpls):
-    # Arrange
-    arpls = ArPls(1e2, 0.0001)
-    reference = np.array(spectrum_arpls) - np.array(reference_arpls)
-
-    # Act
-    spectrum_corrected = arpls.fit_transform(spectrum_arpls)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], reference[0], atol=1e-4)
-
-
-def test_constant_baseline_correction():
-    # Arrange
-    spectrum = np.array([1, 1, 1, 1, 1, 1, 1, 2, 2, 1]).reshape(1, -1)
-    constant_baseline_correction = ConstantBaselineCorrection(start=7, end=8)
-
-    # Act
-    spectrum_corrected = constant_baseline_correction.fit_transform(spectrum)
-
-    # Assert
-    expected = np.array([-1, -1, -1, -1, -1, -1, -1, 0, 0, -1])
-    assert np.allclose(spectrum_corrected[0], expected, atol=1e-8)
-
-
-def test_constant_baseline_correction_with_wavenumbers():
-    # Arrange
-    spectrum = np.array([1, 1, 1, 1, 1, 1, 1, 2, 2, 1]).reshape(1, -1)
-    wavenumbers = np.array([2, 3, 4, 5, 6, 7, 8, 9, 10, 11])
-    constant_baseline_correction = ConstantBaselineCorrection(
-        wavenumbers=wavenumbers, start=9, end=10
-    )
-
-    # Act
-    spectrum_corrected = constant_baseline_correction.fit_transform(spectrum)
-
-    # Assert
-    expected = np.array([-1, -1, -1, -1, -1, -1, -1, 0, 0, -1])
-    assert np.allclose(spectrum_corrected[0], expected, atol=1e-8)
-
-
-def test_index_scaler(spectrum):
-    # Arrange
-    index_scaler = IndexScaler(index=0)
-    reference_spectrum = [value / spectrum[0][0] for value in spectrum[0]]
-    # Act
-    spectrum_corrected = index_scaler.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], reference_spectrum, atol=1e-8)
-
-
-def test_l1_norm(spectrum):
-    # Arrange
-    norm = 1
-    l1_norm = NormScaler(l_norm=norm)
-    spectrum_norm = np.linalg.norm(spectrum[0], ord=norm)
-
-    # Act
-    spectrum_corrected = l1_norm.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], spectrum[0] / spectrum_norm, atol=1e-8)
-
-
-def test_l2_norm(spectrum):
-    # Arrange
-    norm = 2
-    l1_norm = NormScaler(l_norm=norm)
-    spectrum_norm = np.linalg.norm(spectrum[0], ord=norm)
-
-    # Act
-    spectrum_corrected = l1_norm.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], spectrum[0] / spectrum_norm, atol=1e-8)
-
-
-def test_linear_correction(spectrum):
-    # Arrange
-    linear_correction = LinearCorrection()
-
-    # Act
-    spectrum_corrected = linear_correction.fit_transform(spectrum)
-
-    # Assert
-    assert spectrum_corrected[0][0] == 0
-    assert spectrum_corrected[-1][0] == 0
-
-
-def test_max_norm(spectrum):
-    # Arrange
-    max_norm = MinMaxScaler(norm="max")
-
-    # Act
-    spectrum_corrected = max_norm.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(
-        spectrum_corrected[0], spectrum[0] / np.max(spectrum[0]), atol=1e-8
-    )
-
-
-def test_mean_filter():
-    # Arrange
-    array = np.array([[1.0, 2.0, 3.0, 4.0, 5.0]])
-    mean_filter = MeanFilter(window_size=2)
-
-    # Act
-    array_corrected = mean_filter.fit_transform(array)
-
-    # Assert
-    assert np.allclose(array_corrected[0], [1, 1.5, 2.5, 3.5, 4.5], atol=1e-8)
-
-
-def test_median_filter():
-    # Arrange
-    array = np.array([[1.0, 2.0, 30.0, 4.0, 5.0]])
-    mean_filter = MedianFilter(window_size=3)
-
-    # Act
-    array_corrected = mean_filter.fit_transform(array)
-
-    # Assert
-    assert np.allclose(array_corrected[0], [1, 2.0, 4.0, 5.0, 5.0], atol=1e-8)
-
-
-def test_min_norm(spectrum):
-    # Arrange
-    min_norm = MinMaxScaler(norm="min")
-
-    # Act
-    spectrum_corrected = min_norm.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(
-        spectrum_corrected[0], spectrum[0] / np.min(spectrum[0]), atol=1e-8
-    )
-
-
-def test_multiplicative_scatter_correction_mean(spectrum, reference_msc_mean):
-    # Arrange
-    msc = MultiplicativeScatterCorrection()
-
-    # Act
-    spectrum_corrected = msc.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], reference_msc_mean[0], atol=1e-8)
-
-
-def test_multiplicative_scatter_correction_with_reference(spectrum, reference_msc_mean):
-    # Arrange
-    msc = MultiplicativeScatterCorrection(reference=reference_msc_mean)
-
-    # Act
-    spectrum_corrected = msc.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], reference_msc_mean[0], atol=1e-8)
-
-
-def test_multiplicative_scatter_correction_median(spectrum, reference_msc_median):
-    # Arrange
-    msc = MultiplicativeScatterCorrection(use_median=True)
-
-    # Act
-    spectrum_corrected = msc.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], reference_msc_median[0], atol=1e-8)
-
-
-def test_multiplicative_scatter_correction_with_reference_median(
-    spectrum, reference_msc_median
-):
-    # Arrange
-    msc = MultiplicativeScatterCorrection(
-        reference=reference_msc_median, use_median=True
-    )
-
-    # Act
-    spectrum_corrected = msc.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], reference_msc_median[0], atol=1e-8)
-
-
-def test_non_negative_zeroes():
-    # Arrange
-    spectrum = np.array([[-1, 0, 1]])
-    non_negative = NonNegative(mode="zero")
-
-    # Act
-    spectrum_corrected = non_negative.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], [0, 0, 1], atol=1e-8)
-
-
-def test_non_negative_absolute():
-    # Arrange
-    spectrum = np.array([[-1, 0, 1]])
-    non_negative = NonNegative(mode="abs")
-
-    # Act
-    spectrum_corrected = non_negative.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], [1, 0, 1], atol=1e-8)
-
-
-def test_norris_williams_filter_1():
-    # Arrange
-    norris_williams_filter = NorrisWilliams()
-    array = np.ones((1, 10)).reshape(1, -1)
-
-    # Act
-    spectrum_corrected = norris_williams_filter.fit_transform(array)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], np.zeros((1, 10)), atol=1e-2)
-
-
-def test_norris_williams_filter_2():
-    # Arrange
-    norris_williams_filter = NorrisWilliams(derivative_order=2)
-    array = np.ones((1, 10)).reshape(1, -1)
-
-    # Act
-    spectrum_corrected = norris_williams_filter.fit_transform(array)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], np.zeros((1, 10)), atol=1e-2)
-
-
-def test_range_cut_by_index(spectrum):
-    # Arrange
-    range_cut = RangeCut(start=0, end=10)
-
-    # Act
-    spectrum_corrected = range_cut.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], spectrum[0][:10], atol=1e-8)
-
-
-def test_range_cut_by_wavenumber():
-    # Arrange
-    wavenumbers = np.array([1, 2, 3, 4, 5, 6, 7, 8, 9, 10])
-    spectrum = np.array([[10, 12, 14, 16, 14, 12, 10, 12, 14, 16]])
-    range_cut = RangeCut(wavenumbers, start=2.5, end=7.9)
-
-    # Act
-    spectrum_corrected = range_cut.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], spectrum[0][1:7], atol=1e-8)
-
-
-def test_range_cut_by_wavenumber_2():
-    # Arrange
-    wavenumbers = [1, 2, 3, 4, 5, 6, 7, 8, 9, 10]
-    spectrum = np.array([[10, 12, 14, 16, 14, 12, 10, 12, 14, 16]])
-    range_cut = RangeCut(wavenumbers, start=2.5, end=7.9)
-
-    # Act
-    spectrum_corrected = range_cut.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], spectrum[0][1:7], atol=1e-8)
-
-
-def test_savizky_golay_filter_1(spectrum, reference_sg_15_2):
-    # Arrange
-    savitzky_golay_filter = SavitzkyGolay(
-        window_size=15, polynomial_order=2, derivate_order=1, mode="interp"
-    )
-
-    # Act
-    spectrum_corrected = savitzky_golay_filter.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], reference_sg_15_2[0], atol=1e-2)
-
-
-def test_saviszky_golay_filter_2():
-    # Arrange
-    savitzky_golay_filter = SavitzkyGolay(
-        window_size=3, polynomial_order=2, derivate_order=1, mode="interp"
-    )
-
-    array = np.ones((1, 10)).reshape(1, -1)
-
-    # Act
-    spectrum_corrected = savitzky_golay_filter.fit_transform(array)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], np.zeros((1, 10)), atol=1e-2)
-
-
-def test_saviszky_golay_filter_3():
-    # Arrange
-    savitzky_golay_filter = SavitzkyGolay(
-        window_size=3, polynomial_order=2, derivate_order=1, mode="interp"
-    )
-
-    array = np.array([0.0, 1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0, 8.0, 9.0]).reshape(1, -1)
-
-    # Act
-    spectrum_corrected = savitzky_golay_filter.fit_transform(array)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], np.ones((1, 10)), atol=1e-2)
-
-
-def test_standard_normal_variate(spectrum, reference_snv):
-    # Arrange
-    snv = StandardNormalVariate()
-
-    # Act
-    spectrum_corrected = snv.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], reference_snv[0], atol=1e-2)
-
-
-def test_subtract_reference(spectrum):
-    # Arrange
-    baseline = SubtractReference(reference=spectrum)
-
-    # Act
-    spectrum_corrected = baseline.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], np.zeros(len(spectrum)), atol=1e-8)
-
-
-def test_subtract_reference_without_reference(spectrum):
-    # Arrange
-    baseline = SubtractReference()
-
-    # Act
-    spectrum_corrected = baseline.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], spectrum, atol=1e-8)
-
-
-def test_whitakker_smooth(spectrum, reference_whitakker):
-    # Arrange
-    whitakker_smooth = WhittakerSmooth()
-
-    # Act
-    spectrum_corrected = whitakker_smooth.fit_transform(spectrum)
-
-    # Assert
-    assert np.allclose(spectrum_corrected[0], reference_whitakker[0], atol=1e-8)