FWF LDA - High Throughput Identification of Lipid Molecular Species in LC MS/MS Data

Project: Research project

Project Details


LC-MS/MS data from complex lipid samples carries the potential to elucidate many structural features of lipids. It provides information about the fatty acids and in many cases about their regioisomeric position. However, the MS/MS spectra of lipids can vary tremendously, because the fragmentation process depends on parameters like the used mass spectrometer, fragmentation collision energy, charge state, and adduct ions. Due to this diversity, a generally applicable bioinformatics tool for the automated analysis of lipidomics LC-MS/MS experiments is still missing. This projects global aim is to develop a versatile and generally applicable method for high throughput determination of lipid structural fatty acid composition from LC-MS/MS data, easily adaptable to different mass spectrometers and experimental setups. The general applicability will be facilitated by a newly developed language for the description of MS/MS fragmentation spectra. Based on this language, a novel algorithm will identify the lipid and its deducible compositional features. The performance of the method will be verified in controlled and biological experiments. Furthermore, we want to supply a graphical user interface for the definition of rules describing the spectra, and supply pre defined rule sets for the most common mass spectrometers.
Effective start/end date1/07/1330/10/17


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