LipiDex

LipiDex performs high-confidence lipid identification and profiling from liquid chromatography–tandem mass spectrometry (LC-MS/MS) data for discovery lipidomics.

Key Features:

• Automation: Automates stages of lipid identification to process large LC-MS/MS datasets with reduced manual intervention.
• In Silico Fragmentation Templates: Employs flexible in silico fragmentation templates to predict lipid MS/MS fragment ions and identify a wide range of lipid species and unknown compounds across diverse sample matrices.
• Spectral Matching Routines: Uses lipid-optimized MS/MS spectral matching routines to match experimental spectra and enable high-confidence identification and tracking of hundreds of lipid species.
• Peak Purity Algorithms: Applies spectral and chromatographic peak purity algorithms to quantify co-isolation and co-elution events involving isobaric lipids.
• Data Filtering: Performs final data filtering to remove ionization artifacts and reduce dataset redundancy.

Scientific Applications:

• Discovery Lipidomics: Identifies known and unknown lipid species from LC-MS/MS datasets to support discovery-oriented studies.
• High-Throughput Lipid Profiling: Enables large-scale lipid profiling and quantification across extensive LC-MS/MS datasets.
• Isobaric Lipid Resolution: Resolves and quantifies co-eluting or isobaric lipids using peak purity analysis.
• Data Quality Improvement: Reduces ionization artifacts and redundancy to improve the quality of lipidomics datasets for downstream analysis.

Methodology:

Computational methods include flexible in silico fragmentation templates, lipid-optimized MS/MS spectral matching routines, spectral and chromatographic peak purity algorithms to quantify co-isolation/co-elution of isobaric lipids, and final data filtering to remove ionization artifacts, all within an automated identification workflow.