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MassMetaSite 4.0
Your tool for Metabolite Identification using Mass Spectrometry data: Small & Macro Molecules
Automatization of structural elucidation workflow for detecting degradation impurities in Peptides
Automatization of structural elucidation workflow for detecting degradation impurities in Peptides
February 2020
Elisabeth Ortega-Carrasco, Blanca Serra, Ismael Zamora
Abstract
Detection and identification of drug degradation impurities in drug products is important to the development of formulated drugs. Structures and formation mechanisms of degradation impurities need to be identified once the degradants exceed certain specified levels, as required for the regulatory guidelines. A rapid structure elucidation of those drug substance related impurities is essential to have a clear understanding of the quality of the new drug.
For this purpose, liquid chromatography-mass spectrometry (LC-MS) techniques are the most frequently used. However, the processing and rationalization of MS/MS data can be quite time consuming, especially in peptide studies due to their size and multiple charge. In this poster we present a fully automatic workflow for structural elucidation of degradation impurities in peptides implemented in MassChemsite (Molecular Discovery, Ltd., London, UK) program.
Biomarkers discovery and beyond: the trend analysis
Solutions for OMICS
Since the initial version of Lipostar, there have been significant strides to add features in collaboration with users to enable further data analysis in ways that other software platforms seldom provide. Here we present how the trend analysis, a new tool for global lipid profiling data analysis setup by Sanofi, was implemented and incorporated in Lipostar. The trend analysis is a versatile tool, which finds applications not only in biomarker’s discovery, but also in isotope clustering, in detecting in-source fragmentation or dimerization. In addition, clustering using K-Means or Bisecting K-Means are also available to discover new trends in data beyond what is anticipated at the outset. During this presentation, the various application of trend analysis tool will be described.
Solutions for flux analysis in lipidomics
Solutions for OMICS
Lipid biomarker research represents one of the most widespread applications in lipidomics. In this context, stable isotope labelling has become a staple technique in the study of lipid metabolism and dynamics, as it allows to directly measuring biosynthesis, remodeling and degradation of biomolecules. The application of stable isotope labelling to lipidomics is still considered a challenging task, especially for the complexity of the necessary data analysis. Lipostar offers data analysis solutions for flux analysis experiments based on stable isotope labelling. During this presentation, we will describe both the Lipostar data analysis workflow for flux analysis and how flux analysis data can be easily integrated in untargeted studies.