Strategy For Driving Throughput In Compound QC And Purification Workflows Through Automatic Logic Based Decision Software

IQPC Boston 2013, Boston, MA, USA, September 23 – 25, 2013, Todd Blonshine, Joseph Simpkins, Mark Bayliss

Quality improvements have been driving library management in recent years. This has placed added labor burden on the compound management analyst to make the correct call. Quality control of the compound library requires a skilled chemist with in-depth knowledge of the detection technology, separation chemistry and library structures/formulas in order to make an accurate assessment of whether a compound is present and of the proper purity to be passed along for other purposes. Should the compound require purification additional decisions are required with regard to what technique to use for chiral and achiral separations and whether the purified compound will successfully pass QC to warrant the purification step.

Is the compound eluting in the solvent front?

Is there carryover?

Is there MS fragmentation?

Is there enough resolution?

Is the integration correct?

Is the well empty?

Are there co-eluting peaks?

All these decisions are logically or mathematically derived based on the data generated, namely the detector responses from chromatography (MS, ELSD, UV, CAD, DAD, CLND, etc.) and formulas/structures of the compounds themselves. Much of this logic can be captured and integrated into a decision process within the software ultimately resulting in a large portion of the QC task being automated. Visualization of each step of the process enables fast review and builds confidence that the results are correct. Review by exception capabilities can then drive throughput and improve quality simultaneously.