polymer-aging-ml / tests /test_ftir_preprocessing.py
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(TESTS)[FTIR]: Add FTIR preprocessing unit tests
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"""Tests for FTIR preprocessing functionality."""
import pytest
import numpy as np
from utils.preprocessing import (
preprocess_spectrum,
validate_spectrum_range,
get_modality_info,
MODALITY_RANGES,
MODALITY_PARAMS,
)
def test_modality_ranges():
"""Test that modality ranges are correctly defined."""
assert "raman" in MODALITY_RANGES
assert "ftir" in MODALITY_RANGES
raman_range = MODALITY_RANGES["raman"]
ftir_range = MODALITY_RANGES["ftir"]
assert raman_range[0] < raman_range[1] # Valid range
assert ftir_range[0] < ftir_range[1] # Valid range
assert ftir_range[0] >= 400 # FTIR starts at 400 cm⁻¹
assert ftir_range[1] <= 4000 # FTIR ends at 4000 cm⁻¹
def test_validate_spectrum_range():
"""Test spectrum range validation for different modalities."""
# Test Raman range validation
raman_x = np.linspace(300, 3500, 100) # Typical Raman range
assert validate_spectrum_range(raman_x, "raman") == True
# Test FTIR range validation
ftir_x = np.linspace(500, 3800, 100) # Typical FTIR range
assert validate_spectrum_range(ftir_x, "ftir") == True
# Test out-of-range data
out_of_range_x = np.linspace(50, 150, 100) # Too low for either
assert validate_spectrum_range(out_of_range_x, "raman") == False
assert validate_spectrum_range(out_of_range_x, "ftir") == False
def test_ftir_preprocessing():
"""Test FTIR-specific preprocessing parameters."""
# Generate synthetic FTIR spectrum
x = np.linspace(400, 4000, 200) # FTIR range
y = np.sin(x / 500) + 0.1 * np.random.randn(len(x)) + 2.0 # Synthetic absorbance
# Test FTIR preprocessing
x_proc, y_proc = preprocess_spectrum(x, y, modality="ftir", target_len=500)
assert x_proc.shape == (500,)
assert y_proc.shape == (500,)
assert np.all(np.diff(x_proc) > 0) # Monotonic increasing
assert np.min(y_proc) >= 0.0 # Normalized to [0, 1]
assert np.max(y_proc) <= 1.0
def test_raman_preprocessing():
"""Test Raman-specific preprocessing parameters."""
# Generate synthetic Raman spectrum
x = np.linspace(200, 3500, 200) # Raman range
y = np.exp(-(((x - 1500) / 200) ** 2)) + 0.05 * np.random.randn(
len(x)
) # Gaussian peak
# Test Raman preprocessing
x_proc, y_proc = preprocess_spectrum(x, y, modality="raman", target_len=500)
assert x_proc.shape == (500,)
assert y_proc.shape == (500,)
assert np.all(np.diff(x_proc) > 0) # Monotonic increasing
assert np.min(y_proc) >= 0.0 # Normalized to [0, 1]
assert np.max(y_proc) <= 1.0
def test_modality_specific_parameters():
"""Test that different modalities use different default parameters."""
x = np.linspace(400, 4000, 200)
y = np.sin(x / 500) + 1.0
# Test that FTIR uses different window length than Raman
ftir_params = MODALITY_PARAMS["ftir"]
raman_params = MODALITY_PARAMS["raman"]
assert ftir_params["smooth_window"] != raman_params["smooth_window"]
# Preprocess with both modalities (should use different parameters)
x_raman, y_raman = preprocess_spectrum(x, y, modality="raman")
x_ftir, y_ftir = preprocess_spectrum(x, y, modality="ftir")
# Results should be slightly different due to different parameters
assert not np.allclose(y_raman, y_ftir, rtol=1e-10)
def test_get_modality_info():
"""Test modality information retrieval."""
raman_info = get_modality_info("raman")
ftir_info = get_modality_info("ftir")
assert "range" in raman_info
assert "params" in raman_info
assert "range" in ftir_info
assert "params" in ftir_info
# Check that ranges match expected values
assert raman_info["range"] == MODALITY_RANGES["raman"]
assert ftir_info["range"] == MODALITY_RANGES["ftir"]
# Check that parameters are present
assert "baseline_degree" in raman_info["params"]
assert "smooth_window" in ftir_info["params"]
def test_invalid_modality():
"""Test handling of invalid modality."""
x = np.linspace(1000, 2000, 100)
y = np.sin(x / 100)
with pytest.raises(ValueError, match="Unsupported modality"):
preprocess_spectrum(x, y, modality="invalid")
with pytest.raises(ValueError, match="Unknown modality"):
validate_spectrum_range(x, "invalid")
with pytest.raises(ValueError, match="Unknown modality"):
get_modality_info("invalid")
def test_modality_parameter_override():
"""Test that modality defaults can be overridden."""
x = np.linspace(400, 4000, 100)
y = np.sin(x / 500) + 1.0
# Override FTIR default window length
custom_window = 21 # Different from FTIR default (13)
x_proc, y_proc = preprocess_spectrum(
x, y, modality="ftir", window_length=custom_window
)
assert x_proc.shape[0] > 0
assert y_proc.shape[0] > 0
def test_range_validation_warning():
"""Test that range validation warnings work correctly."""
# Create spectrum outside typical FTIR range
x_bad = np.linspace(100, 300, 50) # Too low for FTIR
y_bad = np.ones_like(x_bad)
# Should still process but with validation disabled
x_proc, y_proc = preprocess_spectrum(
x_bad, y_bad, modality="ftir", validate_range=False # Disable validation
)
assert len(x_proc) > 0
assert len(y_proc) > 0
def test_backwards_compatibility():
"""Test that old preprocessing calls still work (defaults to Raman)."""
x = np.linspace(1000, 2000, 100)
y = np.sin(x / 100)
# Old style call (should default to Raman)
x_old, y_old = preprocess_spectrum(x, y)
# New style call with explicit Raman
x_new, y_new = preprocess_spectrum(x, y, modality="raman")
# Should be identical
np.testing.assert_array_equal(x_old, x_new)
np.testing.assert_array_equal(y_old, y_new)
if __name__ == "__main__":
pytest.main([__file__])