Quantitative structure-retention energy values

For the development of a quantitative structure-retention relationship (QSRR) in chromatography, the molecular interaction energy values between a model phase and an analyte can be calculated. The optimized energy value... [Pg.174]

The simplest model phase in reversed-phase liquid chromatography (see Section 6.5) was not satisfactory for the quantitative analysis of the retention behavior of benzoic acid derivatives in silica. Therefore, several model phases were constructed and the energy values of their optimized structures were calculated using the MM2 program. The chromatographic retention data from ref. are listed in Table 6.8. [Pg.132]