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Hazards of using multivariate curve resolution for processing first-order spectral data. A rotational ambiguity

Alejandro C Olivieri1

  • 1Departamento de Química Analítica, Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531 (2000), Rosario, Argentina; Instituto de Química Rosario (CONICET-UNR), 27 de Febrero 210 Bis (2000), Rosario, Argentina.

Analytica Chimica Acta
|July 3, 2025
PubMed
Summary

Rotational ambiguity in multivariate curve resolution-alternating least-squares (MCR-ALS) can reduce the reliability of spectral analysis. Analyzing MCR-ALS results for rotational ambiguity is crucial for accurate concentration and spectral interpretation.

Keywords:
First-order spectral dataMultivariate curve resolutionRotational ambiguitySpectral overlapping

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