June 13 - 15, Banff, Alberta, Canada,
CSPS 5th Annual Symposium on Pharmaceutical Sciences

High Throughput Chromatographic Method Selection

Michael McBrien, Daria Jouravelva, Ed Kolovanov

Abstract

The advent of high-throughput chemistry has led to an inability of the chromatographer to apply traditional method development techniques. There simply is not time to consider the effective separation of each sample individually. A common solution to this problem has been to inject each sample under conditions expected to be effective for a wide variety of experiments; so-called "generic methods". Commonly, several different methods are applied, under which the majority of samples will evidence sufficient separation for early research. This technique has the advantage of requiring no operator intervention, but the disadvantage of requiring a huge number of injections, with slow sample turnaround, considerable solvent waste, and high instrument costs. Advanced Chemistry Development has developed a method to select between generic methods based on expected chemical structures. A database of successful separations is used to link generic methods to the sample types for which they are best suited. The software uses a structure similarity search combined with retention time prediction - "Chromatographic Smart Search" to choose between generic methods, passing the most promising method back to the instrument control software with the expected retention time, reducing drastically the number of injections that are required to process a large number of samples, as well as easing the burden of data interpretation after the experiment. The software is designed to take advantage of the tendency of organizations to work in (and accumulate knowledge of) certain areas of chemistry. Experimental retention times are used to refine the predictions for related structures.

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