Chromatographic optimization software

P.J. Schoenmakers, A. Peeters and R.J. Lynch, Optimization of chromatographic methods by a combination of optimization software and expert systems. J. Chromatogr., 506 (1990) 169-184. 

Hie typical output from method optimization software is a resolution map, as shown in Figure 10-1. The map shows resolution of the critical pair (two closest eluting peaks) as a function of the parameter(s). The example shows resolution as a function of gradient time (slope of the gradient). The resolution map has several advantages as an experimental display tool It forms a concise summary of experiments performed, it allows the chromatographer to select areas of interest and communicate the expected result, and it facilitates the viewing of data that would allow for a more robust separation. 

The advantages of on-line automation are the achievement of time savings in relation to the chromatographic method development time. The software can make decisions at any time of the day or night and can immediately communicate this information to the instrument after the completion of the experiment. There is also a more subtle benefit to the link of optimization software to the chromatography data system. Method development wizards with drop-down menus/user-defined fields can simplify the process of configuring the instrument sequence/method prior to a method development session. 

For complex samples, it can be time-consuming and challenging to review all the results of system screens objectively. In addition, online optimization precludes the direct involvement of the chromatographer. For this reason, it is desirable to use some numerical description of the potential effectiveness of a given set of conditions so the on-line optimization software can trigger further separations on the chromatographic system. 

Various computer-assisted chromatographic optimization methods have been developed to optimize separation selectivity It should be pointed out that most of the method development strategies, as well as many types of chromatography softwares, have been focused on... 

GC-SOS (Gas Chromatography Simulation and Optimization Software) is a software application for the simulation and optimization of capillary gas chromatographic separations. Designed to be flexible, it is intended to provide maximum utility to the user with minimal input. With GC-SOS one can develop high-efficiency capillary gas chromatographic methods on a PC. Off-line simulations can be accurately performed in seconds to determine the effects of varying temperature, pressure, and/or column size conditions on separations. The time and effort required to fuUy optimize separation conditions and method development is reduced dramatically from hours to minutes. 

Due to the large amount of data acquired using LC—MS coupling as a two-dimensional technique, optimized software tools are required for data mining. Two approaches on how information on correlations between elution volume and molar mass can be expeditiously retrieved from chromatographic runs with MALDI coupling are demonstrated in Refs. [87,129,133]. 

Data analysis is one aspect of multidimensional analyses that must be optimized in the future. The analysis of chromatographic data beyond one dimension is still exceedingly problematic, especially in the analyses of highly complex mixtures. Better software may need to be developed in order to analyze two- and three-dimensional peaks due to their complexity. Three-dimensional data is only useful today in terms of fingerprinting and often that even requires extensive data analysis. A great deal of research must still be carried out to make the interpretation and quantification of multidimensional data easier. 

Other chromatographic systems snch as DryLab 2000 Pins from LC Resonrces (http //www.lcresources.com) incorporate aspects of method development and validation throngh simnlation software combined with actnal experiments to determine optimal operating conditions. This system is designed to generate efficient method development and method optimization experiments. Resnlts from these experiments can be nsed for the evaluation of robusmess as part of the validation for methods developed using this type of software. 

The suppressors in Figure 26-4 also have been replaced by electrolytic units that generate H or OH- necessary to neutralize the eluate and require only H20 as feedstock.6 With electrolytic eluent generation and electrolytic suppression, ion chromatography has been simplified and highly automated. Readily available software can be used to simulate and optimize ion chromatographic separations.7... 

Optimization or experimental design software packages for modeling the chromatographic response as a function of one or more method variables. These can also play a key role in data management of the considerable information that results from rigorous method development exercises. 

The most common software tools used for chromatographic method development are optimization packages. All of these tools take advantage of the fact that the retention of a given compound will change in a predictable manner as a function of virtually any continuous chromatographic variable. 

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