spectrochempy.SIMPLISMA

class SIMPLISMA(**kwargs)[source]

SIMPLe to use Interactive Self-modeling Mixture Analysis.

This class performs a SIMPLISMA analysis of a 2D NDDataset . The algorithm is adapted from Windig’s paper, Chemometrics and Intelligent Laboratory Systems, 36, 1997, 3-16.

TODO : adapt to 3DDataset ?

Parameters

  • dataset (|NDDataset|) – A 2D dataset containing the data matrix (spectra in rows).

  • interactive (bool, optional, default=False) – If True, the determination of purest variables is carried out interactively

  • n_pc (int, optional, default=2 in non-interactive mode; 100 in)

  • interactive mode – The maximum number of pure compounds. Used only for non interactive analysis (the default in interactive mode (100) will never be reached in practice).

  • tol (float, optional, default=0.1) – The convergence criterion on the percent of unexplained variance.

  • noise (float or int, optional, default=5) – A correction factor (%) for low intensity variables (0 - no offset, 15 - large offset).

Methods

SIMPLISMA.plotmerit(**kwargs)

Plots the input dataset, reconstructed dataset and residuals.

SIMPLISMA.reconstruct()

Transform data back to the original space.

Attributes

SIMPLISMA.C

Intensities ('concentrations') of pure compounds in spectra.

SIMPLISMA.Pt

Purity spectra.

SIMPLISMA.St

Spectra of pure compounds.

SIMPLISMA.X

The original dataset.

SIMPLISMA.logs

Logs output.

SIMPLISMA.s

Standard deviation spectra.
C

Intensities (‘concentrations’) of pure compounds in spectra.

Pt

Purity spectra.

St

Spectra of pure compounds.

X

The original dataset.

logs

Logs output.

s

Standard deviation spectra.