Mapping Lipid Fragmentation for Tailored Mass Spectral Libraries.

ABSTRACT: Libraries of simulated lipid fragmentation spectra enable the identification of hundreds of unique lipids from complex lipid extracts, even when the corresponding lipid reference standards do not exist. Often, these in silico libraries are generated through expert annotation of spectra to extract and model fragmentation rules common to a given lipid class. Although useful for a given sample source or instrumental platform, the time-consuming nature of this approach renders it impractical for the growing array of dissociation techniques and instrument platforms. Here, we introduce Library Forge, a unique algorithm capable of deriving lipid fragment mass-to-charge (m/z) and intensity patterns directly from high-resolution experimental spectra with minimal user input. Library Forge exploits t

SUBMITTER: Hutchins PD 

PROVIDER: S-EPMC6447430 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature