mcrals.cal: MCR-ALS calibration

In mdatools: Multivariate Data Analysis for Chemometrics

MCR-ALS calibration

Description

The method resolves spectral data into pure component spectra and contributions using the Alternating Least Squares algorithm with constraints.

Usage

mcrals.cal(
  D,
  ncomp,
  cont.constraints,
  spec.constraints,
  spec.ini,
  cont.forced,
  spec.forced,
  cont.solver,
  spec.solver,
  max.niter,
  tol,
  verbose
)

Arguments

D	matrix with the spectra
ncomp	number of pure components
cont.constraints	a list with constraints to be applied to contributions (see details).
spec.constraints	a list with constraints to be applied to spectra (see details).
spec.ini	a matrix with initial estimation of the pure components spectra.
cont.forced	a matrix that allows forcing some of the concentration values (see details).
spec.forced	a matrix that allows forcing some of the spectra values (see details).
cont.solver	which function to use as a solver for resolving of pure components contributions (see details).
spec.solver	which function to use as a solver for resolving of pure components spectra (see details).
max.niter	maximum number of iterations.
tol	tolerance, when explained variance change is smaller than this value, iterations stop.
verbose	logical, if TRUE information about every iteration will be shown.

Value

The function returns a list with the following fields:

ncomp	number of pure components.
resspec	matrix with resolved spectra.
rescont	matrix with resolved contributions.
cont.constraints	list with contribution constraints provided by user.
spec.constraints	list with spectra constraints provided by user.
max.niter	maximum number of iterations

mdatools documentation built on March 6, 2026, 5:08 p.m.