New tools and a new in-silico database

• LipidFinder: A computational workflow for discovery of lipids — LipidFinder is an open-source Python workflow that searches a number of different databases to obtain putative identification of lipids, and assigns them to a class based on the LIPID MAPS classification system. The software quickly distinguishes and quantifies lipid-like features from contaminants, adducts and noise in high resolution liquid chromatography/mass spectrometry (LC/MS) datasets that have been pre-aligned using XCMS.
• Search a computationally-generated database of oxidized glycerophospholipid chain-composition masses — A virtual database composed of major classes of oxidized lipid species has been generated from a list of commonly occuring acyl/alkyl chains (listed below). Chain positions and double bond regiochemistry and geometry are not specified. Search the database by entering a list of precursor ion m/z values in the text box, optionally restrict the search to certain lipid classes and then select an appropriate ion type and mass tolerance range.
• LIPID MAPS In-Silico Structure Database (LMISSD) — The LIPID MAPS In-Silico Structure Database (LMISSD) is a relational database generated by computational expansion of headgroups and chains for a large number of commonly occurring lipid classes. It has been designed from an analytical chemistry perspective such that a hierarchy of sum composition, chain composition and exact structures may be browsed for the various lipid classes. It contains over 1.1 million structures and is a separate entity from the curated LIPID MAPS Structure Database (LMSD) which is a repository for experimentally identified lipids.