Certain constraints must be applied during the optimisation
steps to provide meaningful shapes for the C and ST profiles and
to minimise the rotational or intensity ambiguity phenomena as
much as possible. The constraints were chemical or mathematical
properties that the C and/or ST profiles must fulfil, and calculated
profiles were modified so that they obeyed the constraint condition(
s) (Jayaramana et al., 2012). In MCR-ALS, any type of constraint,
such as non-negativity, closure, unimodality, local rank,
and trilinearity, can be easily applied to the solutions sought,
(Tauler, 1995). The constraints used in this study were non-negativity
for the concentration and spectra while closure was applied
to concentration.
Certain constraints must be applied during the optimisationsteps to provide meaningful shapes for the C and ST profiles andto minimise the rotational or intensity ambiguity phenomena asmuch as possible. The constraints were chemical or mathematicalproperties that the C and/or ST profiles must fulfil, and calculatedprofiles were modified so that they obeyed the constraint condition(s) (Jayaramana et al., 2012). In MCR-ALS, any type of constraint,such as non-negativity, closure, unimodality, local rank,and trilinearity, can be easily applied to the solutions sought,(Tauler, 1995). The constraints used in this study were non-negativityfor the concentration and spectra while closure was appliedto concentration.
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