Multiway Chemometric Separation of Overlapping UV Spectra in the Wavelet Domain: Accurate Quantification of Mixture Components


DİNÇ E.

Analytical Letters, 2026 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Basım Tarihi: 2026
  • Doi Numarası: 10.1080/00032719.2026.2657596
  • Dergi Adı: Analytical Letters
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, BIOSIS, Chemical Abstracts Core, Chimica
  • Anahtar Kelimeler: Component quantification, pseudo three-way UV data, second-order advantage, spectrophotometry, ultraviolet spectra-continuous wavelet transform-parallel factor analysis (UV-CWT-PARAFAC)
  • Ankara Üniversitesi Adresli: Evet

Özet

In UV spectroscopic multicomponent analysis, spectral overlap and unmodeled matrix effects are major challenges that often limit the use of traditional methods and require more expensive analytical techniques. In this study, a novel algorithmic framework integrating continuous wavelet transform (CWT) and multiway data modeling is proposed to address these challenges. Within this approach, a wavelet-based dimension-augmentation procedure is employed to transform two-way ultraviolet spectral data into pseudo-three-way arrays using the Symlets 5 (SYM5) wavelet family. The resulting pseudo-three-way data arrays are subsequently modeled using parallel factor analysis (PARAFAC) to achieve analytical separation of overlapping spectral signals by extracting pure component spectral profiles together with relative concentration information of analytes in the mixture. The proposed ultraviolet-continuous wavelet transform-parallel factor analysis (UV-CWT-PARAFAC) strategy was evaluated using hydrochlorothiazide-telmisartan (HCTZ-TELM) mixtures as a representative system. A calibration set consisting of 25 mixtures was prepared over the concentration ranges of 1–17 µg/mL for HCTZ and 2–26 µg/mL for TELM. In addition, confirmatory experiments performed under alternative conditions produced regression and recovery results comparable to those obtained under optimal conditions, demonstrating the robustness and reproducibility of the proposed approach. The developed model was successfully applied to the analysis of commercial tablets, where component quantification is based on analytically resolved spectral contributions rather than purely statistical prediction. The proposed UV-CWT-PARAFAC methodology provides an efficient, selective, and cost-effective alternative to conventional separation-based techniques for multicomponent analysis. Illustration of the UV-CWT-PARAFAC framework, where two-way UV spectral data are augmented into pseudo-three-way wavelet-domain tensors and decomposed by PARAFAC to achieve separation-free component resolution with second-order advantage.