SimLipid® is a comprehensive lipidome data analysis software, enabling users to identify lipids using LC and MALDI- MS, MS/MS & MSE data, remove isotopic overlapping of peaks from multiple spectra in batch mode. SimLipid® accepts experimental MS data (m/z and intensity values) in text, MS Excel, mzData, mzXML, Waters Corporation MSE, DDA and direct infusion data, Bruker Corporation (.fid, .baf and .yep), AB SCIEX (*.t2d and *.wiff ) and Thermo Scientific™ (.raw) and Agilent's Compound Exchange File (.cef).
The main biological functions of lipids include energy storage, acting as structural components of cell membranes, and participating as important signaling molecules.
Comparative studies of complex lipid mixtures found in cells and tissues could potentially reveal lipid biomarkers. The presence of lipids in membranes is reflective of the physiological state of an organism at a given time. Targeted and non-targeted approaches based on chromatography and mass spectrometry are employed for such studies. Both the approaches involve identification and measurement of lipids in the samples.
The challenges with mass spectrometry based lipidomics are the chemical complexity and large range of concentration of thousands of lipid species that are present in biological samples. Moreover, identification of lipids requires sophisticated software since automated interpretation of lipid MS/MS spectra is more challenging as compared to other biopolymers such as DNA, carbohydrates or peptides since lipids show much less standardized fragment mass spectra. Each lipid class has its own fragmentation patterns as well as ionization efficiency.