Second-order data obtained by beta-cyclodextrin complexes: a novel approach for multicomponent analysis with...

Area of Science:

• Analytical Chemistry
• Chemometrics
• Spectroscopy

Background:

• Quantification of compounds in complex matrices like fruit juices presents analytical challenges.
• Second-order calibration methods offer advanced solutions for analyzing mixtures.
• β-cyclodextrin (β-CD) complexation can generate multi-way data for analytical purposes.

Purpose of the Study:

• To develop and validate a new method for quantifying binary mixtures of caffeic acid (CA) and vanillic acid (VA) in fruit juices.
• To explore the application of β-cyclodextrin (β-CD) complexation for generating three-way data.
• To compare the performance of PARAFAC and BLLS/RBL methods for deconvolution of the generated data.

Main Methods:

• Formation of β-cyclodextrin (β-CD) inclusion complexes with caffeic acid (CA) and vanillic acid (VA).
• Generation of three-way data by varying β-CD concentrations.
• Application of chemometric methods, specifically Parallel Factor Analysis (PARAFAC) and Bilinear Least Squares/Residual Bilinearization (BLLS/RBL), for data deconvolution.
• Validation against High-Performance Liquid Chromatography with Photodiode Array Detection (HPLC-PDA).

Main Results:

• Bilinear Least Squares/Residual Bilinearization (BLLS/RBL) demonstrated superior performance over PARAFAC due to significant concentration profile overlapping.
• Successful resolution and quantification of caffeic acid (CA) and vanillic acid (VA) were achieved.
• The proposed method showed no significant difference compared to the reference HPLC-PDA method.
• The method proved effective even in the presence of unknown interferents.

Conclusions:

• The developed method utilizing β-cyclodextrin (β-CD) complexation and BLLS/RBL offers a promising approach for analyzing binary mixtures in real samples.
• This chemometrics-based protocol provides a simple, rapid, and accurate analytical tool.
• The technique demonstrates potential for various analytical applications in sample monitoring.