A new computational tool for the prediction of the mass spectra of peptides and lipids.

This project entails the prediction of the fragmentation pathways and mass spectra of a series of peptides and lipids using quantum chemical calculations at the level of DFT. This will give rise to new insight into the fragmentation behaviour of these compounds, leading to the improvement of the currently available prediction tools, the development of new algorithms (e.g., for more efficient identification of lipids) or the optimization of very specific MS-based assays (e.g., SRM).

Keywords:LIPIDS, MASS SPECTROMETRY, PEPTIDES, FRAGMENTATION

Disciplines:Analytical chemistry