title: Second-order data obtained by beta-cyclodextrin complexes: a novel approach for multicomponent analysis with three-way multivariate calibration methods.
abstract: This research reports the first application of β-cyclodextrin (β-CD) complexes as a new method for generation of three way data, combined with second-order calibration methods for quantification of a binary mixture of caffeic (CA) and vanillic (VA) acids, as model compounds in fruit juices samples. At first, the basic experimental parameters affecting the formation of inclusion complexes between target analytes and β-CD were investigated and optimized. Then under the optimum conditions, parallel factor analysis (PARAFAC) and bilinear least squares/residual bilinearization (BLLS/RBL) were applied for deconvolution of trilinear data to get spectral and concentration profiles of CA and VA as a function of β-CD concentrations. Due to severe concentration profile overlapping between CA and VA in β-CD concentration dimension, PARAFAC could not be successfully applied to the studied samples. So, BLLS/RBL performed better than PARAFAC. The resolution of the model compounds was possible due to differences in the spectral absorbance changes of the β-CD complexes signals of the investigated analytes, opening a new approach for second-order data generation. The proposed method was validated by comparison with a reference method based on high-performance liquid chromatography photodiode array detection (HPLC-PDA), and no significant differences were found between the reference values and the ones obtained with the proposed method. Such a chemometrics-based protocol may be a very promising tool for more analytical applications in real samples monitoring, due to its advantages of simplicity, rapidity, accuracy, sufficient spectral resolution and concentration prediction even in the presence of unknown interferents.
authors: School of Chemistry, University College of Science, University of Tehran, PO Box 14155-6455, Tehran, Iran.
authors: Rouhollah
authors: R
authors: Khani
authors: Department of Chemistry, Faculty of Sciences, K.N. Toosi University of Technology, Tehran 16617, Iran. Electronic address: jahan.ghasemi@gmail.com.
authors: Jahan B
authors: JB
authors: Ghasemi
authors: School of Chemistry, University College of Science, University of Tehran, PO Box 14155-6455, Tehran, Iran.
authors: Farzaneh
authors: F
authors: Shemirani
mesh_terms: D000465:Algorithms; D001628:Beverages / Q000032:analysis*; D002109:Caffeic Acids / Q000032:analysis* / Q000737:chemistry; D002138:Calibration; D002851:Chromatography, High Pressure Liquid / Q000379:methods; D005638:Fruit / Q000737:chemistry*; D016018:Least-Squares Analysis; D015999:Multivariate Analysis; D015203:Reproducibility of Results; D013053:Spectrophotometry; D014641:Vanillic Acid / Q000032:analysis* / Q000737:chemistry; D047392:beta-Cyclodextrins / Q000737:chemistry*
chemical_list: D002109:Caffeic Acids; D047392:beta-Cyclodextrins; D014641:Vanillic Acid; C031215:betadex; C040048:caffeic acid
keywords: Beta-cyclodextrin; Bilinear least squares/residual bilinearization; Caffeic acid; Fruit juices samples; Parallel factor analysis; Vanillic acid