LipidCreator workbench to probe the lipidomic landscape.

Area of Science:

• Biochemistry
• Analytical Chemistry
• Computational Biology

Background:

• Mass spectrometry (MS)-based targeted lipidomics is crucial for quantifying specific lipids in biological systems.
• Existing software tools for targeted lipidomics assay development are limited, hindering comprehensive analysis.
• Accurate lipid quantification is essential for understanding various biological conditions and disease mechanisms.

Purpose of the Study:

• To introduce LipidCreator, a novel software designed to fully support targeted lipidomics assay development.
• To provide a comprehensive framework for computing MS/MS fragment masses for over 60 lipid classes.
• To enable the definition of fragments, management of stable isotope labeling, optimization of collision energy, and generation of in silico spectral libraries.

Main Methods:

• LipidCreator computes MS/MS fragment masses for a wide range of lipid classes.
• The software facilitates the definition of lipid fragments and the management of stable isotope labeling.
• It optimizes collision energy parameters and generates in silico spectral libraries for assay validation.

Main Results:

• LipidCreator successfully supports targeted lipidomics assay development for over 60 lipid classes.
• Computational and analytical validation confirmed the accuracy and utility of LipidCreator assays.
• The software demonstrated capability in generating large-scale targeted experiments for blood lipid analysis and platelet lipid-signaling pathway dissection.

Conclusions:

• LipidCreator is a comprehensive and validated software solution for targeted lipidomics assay development.
• It addresses the lack of robust tools, enabling efficient and accurate lipid quantification.
• The software facilitates advanced lipidomic studies, including analysis of blood samples and complex signaling pathways.