Novel Multi-Parametric Decision Making Software For LC-MS In Medicinal Chemistry And Compound Management

SLAS 2014, San Diego, CA, USA, 18-22 January 2014, Joseph Simpkins; Mark Bayliss

It has been said the goal of technology is to make our lives more enjoyable by reducing tedious labor. The development of high throughput, multi-dimensional (LC /UV/DAD/MS/ELSD/CLND, etc.) screening techniques generates much data and subsequently increases labor time and investment in reviewing the results. Due to a myriad of data and result challenges that are common with complex analyses, often significant time to review each data set is necessitated. This has unfortunately become a laborious bottleneck in the rapid development of drug and chemical products with highly skilled scientists performing the required review. This poster focuses on the development of software workflows that permit a user to automate decision and ease review processes when working with multi-parameter applications. The innovation of logic based automated decision making or linking of them as a novel means to turn data into results that can mimic the lab’s evaluation and decision process is discussed. If the lab’s decision process can be automated with a greater degree of confidence, repeatability and accuracy then “reviewing by exception” can result in reducing type 1 and type 2 error rates.