Computation of the range (band boundaries) of feasible solutions and measure of the rotational ambiguity in self-modeling/multivariate curve resolution

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43 Citations (Scopus)

Abstract

Nowadays self-modeling/multivariate curve resolution algorithms have become very popular in chemometrics, i.e. for evaluating analytical chemical measurements. The developments split into two directions: (1) finding band solution and (2) finding unique solution. For band solutions the task is to find the band boundaries of the feasible regions. The size of the range calculated in this way can be considered as the measure of the rotational ambiguity. In this paper the developed methods are compared and some theoretical and practical considerations are given according to the improper and proper calculations.

Original languageEnglish
Pages (from-to)18-24
Number of pages7
JournalAnalytica Chimica Acta
Volume645
Issue number1-2
DOIs
Publication statusPublished - Jul 10 2009

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chemical
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Keywords

  • Band boundaries of feasible solutions
  • Multivariate curve resolution
  • Proper evaluation of analytical measurements
  • Rotational ambiguity
  • Self-modeling curve resolution
  • Unique and band solutions

ASJC Scopus subject areas

  • Biochemistry
  • Analytical Chemistry
  • Spectroscopy
  • Environmental Chemistry

Cite this

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abstract = "Nowadays self-modeling/multivariate curve resolution algorithms have become very popular in chemometrics, i.e. for evaluating analytical chemical measurements. The developments split into two directions: (1) finding band solution and (2) finding unique solution. For band solutions the task is to find the band boundaries of the feasible regions. The size of the range calculated in this way can be considered as the measure of the rotational ambiguity. In this paper the developed methods are compared and some theoretical and practical considerations are given according to the improper and proper calculations.",
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