For high-throughput and walk-up chromatography, aiding the chromatographer in evaluating which in a set of generic methods will be most appropriate for a particular group of compounds
Advanced Chemistry Development (ACD/Labs) and Thermo Electron have collaborated to design a set of ten analytical scale methods that will increase the breadth of chemistry and analytical methodology covered by the ChromGenius generic method selection tool.
Developed for high-throughput and walk-up chromatography, ChromGenius aids the chromatographer in evaluating which method and column chemistry in a set of generic methods will be most appropriate for a particular group of compounds, when spending the time to develop customised methods for each sample is not practical.
The ChromGenius system is designed to learn from experimental results and then predict the chromatographic behavior for novel compounds under standard chromatographic conditions.
Through the collaboration, Thermo has provided a database of approximately 678 retention times which have been used to train the ChromGenius system.
Using the most similar compounds in the database, a structure-base retention model was developed for each generic method.
It is estimated that an additional 4000 experimental retention times will be provided over the course of the next year to further expand the breadth of chemistry covered.
Mark Woodruff, product manager at Thermo Electron in Cheshire, UK, states: "As time becomes more of an issue to all laboratories, having tools available such as ChromGenius will become imperative.
"Analysts no longer need to run scouting gradients, as initial data based solely on compound functionality is provided.
"We are very excited that this software can become even more powerful as more compounds are inserted, providing unparallel accuracy and time savings." Mike McBrien, chromatography product manager at ACD/Labs, adds: "This project is very interesting from both a practical and a theoretical point of view; the methods characterised here represent a considerable breadth of chromatographic selectivity that can be targeted to the sample at hand in just a few seconds."
