Computerized Optimization of Liquid Chromatography Separations

ABSTRACT

Computer-assisted methods development (CAMD) of LC (liquid chromatography) separations comprises the strategies, methodologies, and software that can be used for more effective and efficient development of separations needed in the analytical chromatography laboratory. Substitution of costly and time-consuming experiments by simulation, based on accurate regression models, provides a quick and convenient mode of testing hypothesis, verification, and reaching accurate conclusions in a period of seconds or minutes rather days or weeks of patient experimentation. Having been developed during the past four decades, CAMD provides actually several approaches that tackle separation problems both for mixtures in which all compounds are known (so the position of peaks in the experiments can be tracked) and for mixtures having a number of unknown components or components that cannot be tracked accurately. A chromatographer can select among a variety of more or less intuitive objective functions to adapt the performance of CAMD procedures to its goals. Software tools have made use of the advances in informatics and computation to provide user-friendly and efficient graphical interfaces, relieving the chromatographer from making complex calculations, statistical testing of the reliability of simulations, and facilitating the interpretation of results. CAMD is not, and was never, intended to replace the chromatographers but to bring tools to make their work more efficient and facilitate the work of less-experienced ones. Conveniently used, CAMD tools can help the analyst do a better job in a record time.

 

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