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Sep 13, 2022 33 likes •98 views

Modeling of solute retention and separation optimization procedures for research and educational purposes in LC with Microsoft Excel Macros S.Fasoula A , Ch. Zisi A , H. Gika B , A. Pappa-Louisi A , P. Nikitas A A Department of Chemistry,

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Modeling of solute retention and separation optimization procedures for research and educational purposes in LC with Microsoft Excel Macros

S.FasoulaA, Ch. ZisiA, H. Gika B, A. Pappa-LouisiA, P. NikitasA

ADepartment of Chemistry, Aristotle University of Thessaloniki, Greece

BDepartment of Chemical Engineering, Aristotle University of Thessaloniki, Greece

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A few words…

² A package of Excel VBA macros has been developed for modeling multilinear gradient retention data obtained in single and double gradient elution mode by changing

rganic modifier(s) content and/or eluent pH.

² The direct application of Microsoft Excel in optimization procedures was very limited up to day because up to the version 2007, Excel did not equip with enhanced

ptimization features.

² This situation has been altered in the new versions, 2010 and 2013, in which the Solver add-in provides optimization capabilities when the cost function is not differential, like the cost functions adopted in LC gradient elution.

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Fitting initial gradient data to a retention model to determine its adjustable parameters Test the capability

f the retention

model by predicting retention data under different gradient conditions Determination of the optimal gradient conditions

Step 1 Fitting Step 2 Prediction Step 3 Optimization

Steps for a computer-assisted optimization procedure under multilinear gradient elution

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Fitting-Prediction Platform Optimization Platform an example Fitting-Prediction Platform an example

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To sum up…

« The proposed package of Excel VBA macros is a very helpful tool for modeling and optimizing separation of a mixture under multilinear single or double gradient elution conditions by changing organic modifier and/or eluent pH. « This package and the accompanied spreadsheets are easy-handled and user-friendly, so no specialized knowledge of programming is a prerequisite for their use. « The Excel VBA macros can be straightforwardly modified in

rder to include new models and gradient conditions extending

the capabilities of the proposed package.

S. Fasoula, Ch. Zisi, H. Gika, P. Nikitas, A. Pappa-Louisi,
J. Chromatogr. A, 1395 (2015)109-115

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