Journal
JOURNAL OF CHEMOMETRICS
Volume 15, Issue 8, Pages 627-646Publisher
JOHN WILEY & SONS LTD
DOI: 10.1002/cem.654
Keywords
multivariate curve resolution; non-linear constrained optimization; band boundaries; nonnegativity; unimodality; closure; normalization; selectivity; local rank
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A method for the calculation of maximum and minimum band boundaries of feasible solutions corresponding to the species profiles estimated by multivariate curve resolution is presented. The method is based on a non-linear constrained optimization of an objective function defined by the ratio of the signal contribution of a particular species to the whole measured signal. Implementation of constraints such as normalization, closure, nonnegativity, unimodality and local rank/selectivity during the non-linear optimization and their effect on the calculation of the feasible solutions are studied in detail. Calculation of the band boundaries is shown for different simulated and real two-way data examples of increasing complexity. Copyright (C) 2001 John Wiley & Sons, Ltd.
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