The preopt package for pre-optimization of gradient elutions in high-performance liquid chromatography
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Retention prediction and separation optimization under multilinear gradient elution in liquid chromatography with Microsoft Excel macros
2015, Journal of Chromatography ACitation Excerpt :A detailed derivation of the relationships presented in Table 5 is given in Ref. [36]. Based on the above methods, several optimization schemes have been developed up to now [see for example Refs. [32–40]. In the present paper we explore for the first time the capabilities of Microsoft Excel 2010 and 2013 to be used in the whole procedure of an optimization scheme in liquid chromatography, since this program provides a user-friendly environment, which, due to its unique features in data treatment, has been the most widely applied spreadsheet.
Chemometric-assisted method development in reversed-phase liquid chromatography
2013, Journal of Chromatography ACitation Excerpt :In this field, the contributions by Pappa-Louisi et al. [60–69], Bosch et al. [70–74] and García-Álvarez-Coque et al. [75–77] are noteworthy. In particular, the equations developed by Nikitas et al. are applicable in both the modelling and retention of compounds, for diverse elution conditions, including isocratic elutions, and for gradients of differing complexity, by the use of a stepwise model [61,64] introduced almost 30 years ago by Cela et al. [78,79] (used in PREGA, a free software package for modelling and optimization of reversed phase separations [80]), which enables simulation of any real profile of a binary [81] or ternary gradient [82]. These equations enable simulation of the influence of the organic modifier in the mobile phase as well as the influence of factors such as temperature [69], including separations at high temperature [38], flow, including programming of this factor [64,65], and also the buffer pH and concentration [60].
Computer assisted optimization of liquid chromatographic separations of small molecules using mixed-mode stationary phases
2012, Journal of Chromatography ACitation Excerpt :Any automated optimization process requires the definition of an objective function, allowing the evaluation and comparison of the quality for the different simulated chromatograms. In this study several chromatographic response functions (CRFs) proposed in the literature [28,36–39] were applied in order to adapt the output to the goals of chromatographer and the particular characteristics of the mixture to be separated. Once the objective function has been selected, the automated optimization process can be started.
Computer-assisted method development in liquid chromatography-mass spectrometry: New proposals
2008, Journal of Chromatography ASimple algorithms for fitting and optimisation for multilinear gradient elution in reversed-phase liquid chromatography
2007, Journal of Chromatography A