# ======================================================================================
# Copyright (©) 2014-2026 Laboratoire Catalyse et Spectrochimie (LCS), Caen, France.
# CeCILL-B FREE SOFTWARE LICENSE AGREEMENT
# See full LICENSE agreement in the root directory.
# ======================================================================================
# ruff: noqa
"""
IRIS: 2D-IRIS analysis (plugin)
=================================

This example introduces the 2D-IRIS analysis provided by the optional
``spectrochempy-iris`` plugin.

Requires the official ``spectrochempy-iris`` plugin.
Install with: ``pip install spectrochempy[iris]``.
"""

# %%
import spectrochempy as scp

# %%
# The IRIS plugin provides package-level workflows under ``scp.iris`` and
# dataset-bound helpers under ``dataset.iris``.

# Load CO adsorption data
ds = scp.read_omnic("irdata/CO@Mo_Al2O3.SPG")[:, 2250.0:1950.0]

# Attach pressure coordinates
pressure = [
    0.003,
    0.004,
    0.009,
    0.014,
    0.021,
    0.026,
    0.036,
    0.051,
    0.093,
    0.150,
    0.203,
    0.300,
    0.404,
    0.503,
    0.602,
    0.702,
    0.801,
    0.905,
    1.004,
]
ds.y = scp.Coord(pressure, title="Pressure", units="torr")

print(f"Loaded dataset: {ds}")

# %%
# Build the IRIS kernel from the dataset accessor, then run the analysis:

K = ds.iris.kernel_matrix(kernel_type="langmuir", q=[-7, -1, 50])
iris_analysis = scp.iris.IRIS(reg_par=[-10, 1, 12])
iris_analysis.fit(ds, K)

_ = iris_analysis.f[-7].plot_contour(colorbar=True)

# scp.show()