Lipid Spectrum Generator: A Simple Script for the Generation of Accurate In Silico Lipid Fragmentation Spectra

Anal Chem. 2023 Feb 7;95(5):2909-2916. doi: 10.1021/acs.analchem.2c04518. Epub 2023 Jan 24.

Abstract

Due to the complexity of lipids in nature, the use of in silico generated spectral libraries to identify lipid species from mass spectral data has become an integral part of many lipidomic workflows. However, many in silico libraries are either limited in usability or their capacity to represent lipid species. Here, we introduce Lipid Spectrum Generator, an open-source in silico spectral library generator specifically designed to aid in the identification of lipids in liquid chromatography-tandem mass spectrometry analysis.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Chromatography, Liquid / methods
  • Gene Library
  • Lipidomics*
  • Lipids / analysis
  • Tandem Mass Spectrometry* / methods

Substances

  • Lipids