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

Chromatographic Method Development: Utilizing Prior Chromatographic Knowledge and Physicochemical Prediction

Daria Jouravleva, Michael McBrien, Ed Kolovanov

Abstract

A common problem with chemistry-based organizations is the tendency for work to be repeated, often multiple times, due to an inability to impart complete information along with samples. Chromatographic method development is no exception to this rule.

ACD/Method Development Suite combines chromatographic processing and prediction tools with a knowledge-based databasing capability. This combination expedites the chromatographic method development, which can now be based on chemical structures and retained chromatographic knowledge, and eliminates a substantial portion of repetitive experimental workload.

In this paper we discuss the fundamentals of ACD chromatographic method development software and share experiences of its use for the creation of new HPLC methods. In addition to published chromatographic methods and vendor information, it creates archives of separations by organizations intended for internal use. The advent of accurate prediction of partition coefficients for ionizable species (LogD's) presents an opportunity to predict retention times of compounds for various chromatographic systems using an initial characterization set.

ACD/Method Development Suite is useful at a number of stages of method development, from creation of archives and evaluation of archived methods, to experiment-free prediction of elution order and retention times, and further to the "directed trial and error" of chromatographic Optimization Mode. The retention time prediction gives the chromatographer unprecedented ability to evaluate archived separation techniques prior to experimentation, and to modify conditions to optimize chromatographic conditions.

The unique structural/experimental approach used in ACD/Method Development Suite gives the chromatographer an opportunity to use computation as an alternative to test injections and the associated waste of manpower, reagents, and instrument time.

Download the poster in PDF format (682 Kb).