Application of Fourier transform infrared spectroscopy and orthogonal projections to latent structures/partial least squares regression for estimation of procyanidins average degree of polymerisation

作者：Passos Claudia P; Cardoso Susana M; Barros Antonio S; Silva Carlos M; Coimbra Manuel A^*

来源：Analytica Chimica Acta, 2010, 661(2): 143-149.

DOI：10.1016/j.aca.2009.12.028

• Fourier transform infrared spectroscopy
• Orthogonal projections to latent structures
• Partial least squares regression-1
• Grape seed
• Flavan-3-ols
• Graded procyanidin fractionation

Fourier transform infrared (FTIR) spectroscopy has being emphasised as a widespread technique in the quick assess of food components. In this work, procyanidins were extracted with methanol and acetone/water from the seeds of white and red grape varieties. A fractionation by graded methanol/chloroform precipitations allowed to obtain 26 samples that were characterised using thiolysis as pre-treatment followed by HPLC-UV and MS detection. The average degree of polymerisation (DPn) of the procyanidins in the samples ranged from 2 to 11 flavan-3-ol residues. MR spectroscopy within the wavenumbers region of 1800-700 cm(-1) allowed to build a partial least squares (PLS1) regression model with 8 latent variables (LVs) for the estimation of the DPn, giving a RMSECV of 11.7%, with a R(2) of 0.91 and a RMSEP of 2.58. The application of orthogonal projection to latent structures (O-PLS1) clarifies the interpretation of the regression model vectors. Moreover, the O-PLS procedure has removed 88% of non-correlated variations with the DPn, allowing to relate the increase of the absorbance peaks at 1203 and 1099 cm(-1) with the increase of the DPn due to the higher proportion of substitutions ill the aromatic ring of the polymerised procyanidin molecules.

• 出版日期2010-2-28