Journal
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
Volume 120, Issue -, Pages 59-70Publisher
ELSEVIER
DOI: 10.1016/j.chemolab.2012.11.007
Keywords
Quantitative analysis; Soft-modeling method; Multivariate curve resolution; Rotational ambiguity; Feasible solutions
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In this study the effect of the rotational ambiguity on the accuracy of quantitative results obtained with the help of MCR methods is investigated in detail by simulating different examples chosen from real systems analyzed in previous reported researches. In order to analyze the rotational ambiguity, the systematic grid search minimization algorithm in two and three component systems is employed. The main objective here is to demonstrate that applying not enough constraint to restrict the feasible region makes the estimated concentration for the analyte of interest deviate considerably from the true solution. (C) 2012 Elsevier B.V. All rights reserved.
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