SubtractReference#

class chemotools.baseline.SubtractReference(reference: ndarray | None = None)[source]

Bases: TransformerMixin, OneToOneFeatureMixin, BaseEstimator

A transformer that subtracts a reference spectrum from the input data.

Parameters:

reference (np.ndarray, optional, default=None) – The reference spectrum to subtract from the input data. If None, the original spectrum is returned.

Variables:

  • n_features_in (int) – The number of features in the input data.

  • reference (np.ndarray) – The reference spectrum to subtract from the input data if the reference parameter is not None.

Examples

>>> from chemotools.baseline import SubtractReference
>>> from chemotools.datasets import load_fermentation_train
>>> # Load sample data
>>> X, _ = load_fermentation_train()
>>> # Convert X to a numpy array
>>> X = np.array(X)
>>> # Instantiate the transformer with a reference spectrum
>>> reference = X[0]
>>> transformer = SubtractReference(reference=reference)
SubtractReference()
>>> transformer.fit(X)
>>> # Generate baseline-corrected data
>>> X_corrected = transformer.transform(X)
fit(X: ndarray, y=None) → SubtractReference[source]

Fit the transformer to the input data.

Parameters:

  • X (np.ndarray of shape (n_samples, n_features)) – The input data to fit the transformer to.

  • y (None) – Ignored to align with API.

Returns:

self – The fitted transformer.

Return type:

SubtractReference

transform(X: ndarray, y=None) → ndarray[source]

Transform the input data by subtracting the reference spectrum.

Parameters:

  • X (np.ndarray of shape (n_samples, n_features)) – The input data to transform.

  • y (None) – Ignored to align with API.

Returns:

X_transformed – The transformed data.

Return type:

np.ndarray of shape (n_samples, n_features)

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