February 28 - March 4, 2005, Pittcon 2005, Orlando, FL, USA

Development and Selection of Generic Chromatographic Methods for Prediction of Analyte Separations

Mark Woodruff, Charlotte Blythe, Margaret Antler, Rhiannon Jones, Alexey Danilov and Mike McBrien

Abstract

Generic chromatographic methods are a small set of separation methods that are designed to produce sufficient resolution for the majority of samples in a situation where it is not practical to spend time developing high quality methods for specific samples. High-throughput and walk-up laboratories thus rely on generic, or standard separation methods for structure verification and purity estimation. Software tools can further increase sample throughput by evaluating which method in the set of generic methods will be most appropriate for a particular group of compounds. In addition, data quality can be increased by ensuring that compounds are retained sufficiently on the column and/or can be expected to show resolution from expected impurities. The software works in the following manner: for a particular set of methods, the software is first trained; A number of representative samples are analyzed using the set of generic methods, and the results are entered along with their chemical structures into the software. Once the initial training is complete, the chemical structure(s) of the novel compound(s) are entered into the database. A structure-based retention model is developed for each generic method using the most similar compounds in the database. Selection between each of the candidate methods is done based on the predicted results.

This paper will describe the design of generic methods, the selection of compounds for the training set, and results for a series of test compounds.

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Relevant Solution: HPLC Method development