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This research aims to evaluate the effectiveness of complex-valued chemometrics for analyzing absorbance and Raman spectra.

Complex-Valued Chemometrics for Analyzing Absorbance or Raman Spectra

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This research aims to evaluate the effectiveness of complex-valued chemometrics for analyzing absorbance and Raman spectra.
Transformed conventional absorbance and Raman spectra into complex-valued forms
Benchmarking four regression methods: CLS, ILS, PCR, PLSR
Applied across various systems including solvent mixtures and blood plasma
Used Kramers-Kronig transformations for spectral analysis
Complex-valued methods reduce prediction errors compared to classical approaches
Complex-valued ILS performs comparably or better than PLSR
Error metrics improved across various examined spectra
Findings suggest re-evaluation of regression methods hierarchy with complex spectra

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Complex-valued chemometrics improves prediction accuracy in spectral analysis, suggesting new regression strategies.

Mayerhöfer et al. (2026) studied this question.

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