<i>Lipid Wizard</i>: Analysis Software for Comprehensive Two-Dimensional Liquid Chromatography–Mass Spectrometry-Based Lipid Profiling

Lipids play a significant role in life activities and participate in the biological system through different pathways. Although comprehensive two-dimensional liquid chromatography–mass spectrometry (2DLC-MS) has been developed to profile lipid abundance changes, lipid identification and quantification from 2DLC-MS data remain a challenge. We created <i>Lipid Wizard</i>, open-source software for lipid assignment and isotopic peak stripping of the 2DLC-MS data. <i>Lipid Wizard</i> takes the peak list deconvoluted from the 2DLC-MS data as input and assigns each isotopic peak to the lipids recorded in the LIPID MAPS database by precursor ion <i>m</i>/<i>z</i> matching. The matched lipids are then filtered by the first-dimension retention time (¹D RT), followed by the second-dimension retention time (²D RT), where the ²D RT of each lipid is predicted using an equivalent carbon number (ECN) model. The remaining assigned lipids are used for isotopic peak stripping via an iterative linear regression. The performance of <i>Lipid Wizard</i> was tested using a set of lipid standards and then applied to study the lipid changes in the livers of mice (<i>fat</i>-<i>1</i>) fed with alcohol.