Rapid determination of thermodynamic parameters from one-dimensional programmed-temperature gas chromatography for use in retention time prediction in comprehensive multidimensional chromatography.

摘要: Abstract A new method for estimating the thermodynamic parameters of Δ H ( T 0 ), S and C P use in modeling GC×GC separations has been developed. The is an alternative to traditional isothermal required fit a three-parameter model retention data. Herein, non-linear optimization technique used estimate from series temperature-programmed using Nelder–Mead simplex algorithm. With this method, time obtain estimates analytes significantly reduced. This allows precise predictions with average error being only 0.2 s 1D separations. Predictions GC × GC were also agreement experimental measurements; having relative 0.37% 1 t r 2.1% 2 .