Data Analysis

Metabolite identification is one of the routine tasks that are undertaken in the Drug Metabolism and Pharmacokinetic departments during the Drug Discovery and development. These efforts can help to understand the structural elements that makes a compound to have high clearance and therefore to guide compound design to modulate this property. Also, it is crucial to compare the metabolism of the potential drug across multiple species helping to translate the metabolism across species. It can be applied in both in-vitro and in-vivo metabolism and to identify potential toxic effects due to metabolism.

Due to the small of the amount metabolite formed and the complexity of the biological matrix, the Liquid Chromatography coupled to Mass Spectrometry (LC-MS) is the bioanalysis technique of choice. This technique has two fundamental steps: one is the separation of the multiple components of the complex biological matrix and a second one is the structure elucidation. Over the years we have developed several software and strategies to facilitate these steps: optimizing and automatizing the chromatographic peak detection and the metabolites’ structure identification starting from data obtained in different instrument and acquisition modes. Both technological improvements have lead to a reduction on the time needed to analyze a sample, and the dependency on instrumentation having a single workflow for any kind of instrument.