Methods for modeling chromatographic variables

摘要

In one aspect the invention relates to a method of characterizing the suitability of chromatographic methods for use with a given compound of interest. This method typically includes providing structure information about the compound of interest. A structure similarity search based upon the structure information provided can also be performed. The structure similarity search is generally conducted within an application database. Evaluating chromatographic method parameters in response to structure similarities between the compound of interest and compounds present in the application database is also a component of this method. Relating the compound of interest to a suitable chromatographic method is yet another step in this method in various embodiments.