Optimization of the separation of coumarins in mixed micellar liquid chromatography using Derringer's desirability function

Abstract

The multi-criteria decision making (MCDM) method was applied for the optimization of the separation of eight coumarin compounds in mixed micellar liquid chromatography (MLC). In order to achieve this goal the usefulness of Derringer's desirability function for the evaluation of the two different chromatographic performance goals (resolution and analysis time) was tested. The effect of six experimental parameters on a chromatographic response function (CRF) expressed as a product of two sigmoidal desirability functions was investigated. The sigmoidal functions were used to transform the optimization criteria, resolution and analysis time, into the desirability values. The factors studied were the concentration of sodium dodecyl sulfate (SDS) and polyxyethylene (23) dodecanol (Brij-35), alkyl chain length of the alcohol used as the organic modifier, organic modifier concentration, mobile phase pH and temperature. For the development of the method and the optimization of the chromatographic conditions, the experiments were performed according to a face-centered cube response surface experimental design. The qualities of the obtained chromatograms were calculated using CRF and model was built by the use of MLR to correlate the obtained CRFs to the variables and their interactions. The MLR model developed showed good descriptive and predictive ability (R 2 ¼ 0.998, F ¼ 626.056, SE ¼ 0.009, R 2 CV ¼ 0.985) and was used, by a grid search algorithm, to optimize the chromatographic conditions for the separation of the mixture. The efficiency of prediction of polynomial model was confirmed by performing the experiment under the optimal conditions. The results of the study indicated that a CRF composed of sigmoid transformations can also be successfully used for the evaluation of the chromatograms.

Separation optimization of quercetin, hesperetin and chrysin in honey by micellar liquid chromatography and experimental design

“…In MLC different factors affect retention and selectivity of analytes and must be treated simultaneously 26–33. Therefore, experimental design was used to optimize the effects of four experimental factors on separation of flavonoid markers in MLC.…”

“…The methodology based on the design of experiments is a useful tool that might be employed for finding the best experimental condition. A common design used for systematic optimization of chromatographic separations is the central composite design (CCD), which is very efficient, providing much information on experimental variable effects and overall experimental error in a minimum number of required runs 29–34.…”

Characterization and optimization by experimental design of a liquid chromatographic method for the separation of hydroxylated polychlorinated biphenyls on a polar-embedded stationary phase

“…As is usual in this type of analysis, a multicriteria approach to reach the best separation with a short analysis time and a high sensitivity was followed. In this regard, the Derringer's desirability function (D f ) [54][55][56] was chosen, because it allows the simultaneous optimization of several goals, showing user flexibility in its definition. The retention time of the last eluted compound (4-OH-CB187) was taken as the analysis time (t a ) indicator, and the area summation (˙A) corresponding to all the OH-PCBs was chosen to evaluate the overall sensitivity.…”

Chromatographic response functions in 1D and 2D chromatography as tools for assessing chemical complexity

“…The CRF exp varies between 0 (unacceptable) and 1 (optimal) [10,[35][36][37], based on two factors: (1) a separation quality criterion obtained by the product of the results of the sigmoidal transformation of the IUPAC resolution of each pair of peaks; and, (2) a time of analysis criterion obtained by the sigmoidal transformation of the total time of analysis, as defined by Equation (1) in Table 1. This function classifies all pairs of peak in the same way, and it is suitable for non-target analysis.…”