Mass defects in lipidomics; strategies for exploiting high resolution mass spectra from human lipid profiles.

摘要

MZmine was able find many lipid peaks in chromatograms that can be annotated using the Lipid Maps data base. These initial findings can be extended by using the acetate rule for the change of the fatty acid composition, and the change in retention times can also be predicted by using the results for high abundance lipids. We will focus on integrating this approach into our automated data mining strategies. This tool also helps in assigning structures to peaks when no fragmentation data is present. This will be further tested using other types of mass spectrometers.