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Two-Trace Two-Dimensional (2T2D) Correlation Spectroscopy with Score-Based Quantitative Principal Component Analysis

Bogumiła Kupcewicz1, Grażyna Balcerowska-Czerniak2, Agata Światły-Błaszkiewicz1

  • 1Department of Inorganic and Analytical Chemistry, Faculty of Pharmacy, Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Toruń, Jurasza 2, 85-089 Bydgoszcz, Poland.

Applied Spectroscopy
|June 12, 2026
PubMed
Summary

This study introduces a new method combining score-based quantitative principal component analysis (SQPCA) and two-trace two-dimensional (2T2D) correlation spectroscopy for analyzing plant extracts. This approach accurately quantifies flavonoids in complex samples.

Keywords:
2T2DSQPCAScutellaria baicalensis GeorgiTwo-trace two-dimensional correlation spectroscopydisrelation filterdisrelation spectrumscore-based quantitative principal component analysis

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Area of Science:

  • Analytical Chemistry
  • Chemometrics
  • Spectroscopy

Background:

  • Plant extracts, like those from *Scutellaria baicalensis* Georgi roots, contain complex mixtures of compounds.
  • Accurate quantification of bioactive compounds, such as flavonoids, is crucial for quality control and research.
  • Traditional spectroscopic methods often struggle with overlapping bands in complex plant matrices.

Purpose of the Study:

  • To develop and validate a semi-quantitative analytical method for determining flavonoid content in plant extracts.
  • To combine score-based quantitative principal component analysis (SQPCA) with two-trace two-dimensional (2T2D) correlation spectroscopy for enhanced spectral analysis.
  • To improve the quantification of specific flavonoids (baicalin, baicalein, wogonin, wogonoside) in *Scutellaria baicalensis* extracts.

Main Methods:

  • Application of score-based quantitative principal component analysis (SQPCA) to attenuated total reflection infrared (ATR FT-IR) spectral data.
  • Utilizing two-trace two-dimensional (2T2D) correlation spectroscopy to generate a disrelation filter (DF) for signal enhancement.
  • Implementing data preprocessing techniques to manage spectral congestion and overlapping bands.
  • Comparison of SQPCA and SQPCA-DF results with high-performance thin-layer chromatography (HPTLC) data.

Main Results:

  • The combined SQPCA and 2T2D correlation spectroscopy approach, particularly with the disrelation filter (DF), effectively resolved overlapping spectral bands.
  • The method achieved reasonable spectral resolution, enabling accurate semi-quantification of four target flavonoids.
  • Concentration results obtained via SQPCA and SQPCA-DF showed good agreement with HPTLC reference data.
  • The developed method demonstrated utility in identifying and quantifying analytes within complex interferent matrices.

Conclusions:

  • The integration of SQPCA with 2T2D correlation spectroscopy offers a robust approach for semi-quantitative analysis of plant extracts.
  • The disrelation filter (DF) significantly enhances the performance of SQPCA in handling complex spectral data.
  • This combined technique provides a valuable tool for the analysis of flavonoids and potentially other phytochemicals in complex natural product samples.