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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}")

Loaded dataset: NDDataset: [float64] a.u. (shape: (y:19, x:312))

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()