Towards automated evaluation of result accuracy for LC/MS/UV/ELSD/CLND substance screening - supporting Library Management and Medicinal Chemistry

摘要

The analysis of data supporting corporate compound library management, synthesis and medicinal chemistry support relies on LC/MS/UV/ELSD/CLND/CAD) as its primary means of substance confirmation and is often highly automated. Confirmation being defined here as the presence of the substance of interest, its purity ((percent)Area of some chosen detector stream typically UV) and in some cases an empirical concentration calculation using CLND, ELSD or CAD. Our perception after performing millions of sample analyses is that we had to manually review more results and make more modifications than we felt was time efficient. Our greatest challenges were baseline determination inaccuracies, poor signal differentiation in the MS for weakly ionizing compounds, and poor assessment of adducts. Our challenge was to find a way to quantify these aspects and evaluate solutions.