Liquid-Liquid Equilibrium Data Prediction using Large Margin Nearest Neighbor

Guanidine hydrochloride has been widely used in the initial recovery steps of active protein from the inclusion bodies in aqueous two-phase system (ATPS). Knowledge of the guanidine hydrochloride effect on the liquid-liquid equilibrium (LLE) phase diagram behavior is still inadequate and no comprehensive theory exists for the prediction of the experimental trends. Therefore, the effect of the guanidine hydrochloride on the phase behavior of PEG4000ꚋ媲좮 phosphate water system at different guanidine hydrochloride concentrations and pH was investigated in this study. To fill the theoretical gaps, the typical support vector machines were applied was applied to the k-nearest neighbor method in order to develop a regression model to predict the LLE equilibrium of guanidine hydrochloride in the above mentioned system. Its advantage is its simplicity and good performance, with the disadvantage of an increase in the execution time. The results of our method are quite promising; they were clearly better than those obtained by well-established methods such as Support Vector Machines, k-Nearest Neighbor and Random Forest. It is shown that the obtained results are more adequate than those provided by other common machine learning algorithms.