mcrals.cal: Identifies pure variables
In mdatools: Multivariate Data Analysis for Chemometrics

mcrals.cal

R Documentation

Identifies pure variables

Description

The method identifies indices of pure variables using the SIMPLISMA algorithm.

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 which allows to force some of the concentration values (see details).
`spec.forced`	a matrix which allows to force some of the spectra values (see details).
`cont.solver`	which function to use as a solver for resolving of pure components contributions (see detials).
`spec.solver`	which function to use as a solver for resolving of pure components spectra (see detials).
`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 with 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