LipidCreator release 1.0.0 - Build 626
November 4th, 2019
LipidCreator is a lipid building block-based workbench and knowledge base for the automated generation of targeted lipidomics mass spectrometry assays and in-silico spectral libraries. Assay generation can be conducted with a generic user interface (GUI) or on the command line, covering lipids of the following categories: sphingolipids (SL), glycerolipids (GL), glycerophospholipids (PL), cholesterol and its derivates (Ch, ChE), as well as fatty acids, including mediators (LM). LipidCreator can calculate masses for lipid species and their derived fragment ions, covering over 60 lipid classes and a lipid array of 1012 lipid molecules with the consensus nomenclature recommended by the lipidomics standards initiative. Using the batch-processing mode, LipidCreator computes precursor-product ion pairs at a rate of 60,000 pairs per second on a standard notebook (i5-4310M CPU @ 2.70GHz with 8GB main memory). Besides the computation of fragment ions, another critical feature to generate an in-silico spectral library is the ability to determine the relative intensities of fragment ions at different defined collision energies (CE). We therefore trained non-linear regression models on empirical data from standard measurements of lipid mediators on Thermo QExactive HF and Waters QTof instruments.