Choline chloride based deep eutectic solvents have showed great potential in lignocellulosic biomass pretreatment. In this study, for DES pretreatment with different hydrogen bond donners of different raw materials under different reaction conditions, multivariate analysis methods including principal component analysis and partial least squares analysis were used for reveal the pretreatment mechanism by evaluating the inner relationships among 42 key process factors. Furthermore, based on molecular simulation, the detailed relationships between key variables were further analyzed. Meanwhile, four-dimensional color graphs were used to intuitively reveal the synergistic influence of multivariate conditions variables on pretreatment effect to obtain better economic benefits and energy consumption indicators for DES pretreatment. The results showed that HBD hydrophilic ability, HBD polarity, HBD acidity, HBD ability to form hydrogen bonds, molar ratio of HBD to choline chloride and pretreatment severity had great influence on the Choline chloride based deep eutectic solvents pretreatment effect.