Abstract
In the present contribution, the partial least squares (PLS) method was used to establish
a correlation between the antioxidant activity (obtained by DPPH assay) and chromatographic
profiles of Turnera diffusa extracts. Chromatograms were obtained using HPLC‐DAD. A model was constructed using
40 samples with 2550 X variables corresponding to the responses obtained at different
times; the Y variables consisted of experimental values of antioxidant activity of
each extract (measured as EC50). Prior to this analysis, alignment of chromatograms was performed based on consideration
of seven high-intensity signals present in all samples. The PLS1 model was validated
by cross-validations; its capacity was evaluated using correlation parameters R2, root mean square error of calibration (RMSEC), and root mean square error of prediction
(RMSEP). The best results were achieved with zero order chromatograms using five-point
smoothing (R2 = 0.96, RMSEC = 3.31, and RMSEP = 7.86). Under these conditions, the optimal number
of components was five. The model was applied to the prediction of antioxidant activity
of commercial products; no significant differences were found between the experimental
and predicted antioxidant activities for 83 % of them.
Key words
Turnera diffusa
- Turneracea - antioxidant activity - fingerprint - correlation - chemometric
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Dr. Noemi Waksman de Torres
Department of Analytical Chemistry
Facultad de Medicina, U. A. N. L.
Madero y Aguirre Pequeño Col. Mitras Centro
Madero y Aguire Pequeño
C. P. 64460 Monterrey, N. L.
México
Phone: + 52 81 83 29 41 85
Fax: + 52 81 86 75 85 46
Email: nwaksman@gmail.com
