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MS-DIAL 5 multimodal mass spectrometry data mining unveils lipidome complexities
Hiroaki Takeda1,2, Yuki Matsuzawa1, Manami Takeuchi1
1Department of Biotechnology and Life Science, Tokyo University of Agriculture and Technology, 2-24-16 Naka-cho, Koganei-shi, Tokyo, 184-8588, Japan.
Nature Communications
|November 28, 2024
Summary
MS-DIAL 5 enhances lipidomics by enabling detailed structural analysis and molecular localization using electron-activated dissociation (EAD) tandem mass spectrometry (MS) and MS imaging (MSI). This tool accurately identifies lipid structures and their positions, advancing lipid biology research.
Area of Science:
- Lipidomics
- Metabolomics
- Mass Spectrometry (MS)
Background:
- Existing informatics tools for lipidomics and metabolomics have limitations in handling multimodal mass spectrometry data.
- There is a need for software that supports structural annotations guided by the Lipidomics Standards Initiative.
Purpose of the Study:
- To introduce MS-DIAL 5, a software for in-depth lipidome structural elucidation using electron-activated dissociation (EAD)-based tandem MS.
- To enable determination of molecular localization through MS imaging (MSI) data.
- To utilize a species/tissue-specific lipidome database with predicted collision-cross section values.
Main Methods:
- Utilized optimized EAD settings (14 eV kinetic energy) for lipid structure delineation.
- Applied MS-DIAL 5 to analyze authentic lipid standards and MS imaging data.
- Investigated eye-specific phosphatidylcholines and supplemented HeLa cells for enzyme identification.
Main Results:
- MS-DIAL 5 correctly delineated lipid structures for 96.4% of authentic standards.
- Accurate assignment of sn-, OH-, and C=C positions was achieved for 78.0% of standards above 1 μM.
- Identified glycerol 3-phosphate acyltransferase as a candidate enzyme for n-3 VLC-PUFA incorporation at the sn1 position.
Conclusions:
- MS-DIAL 5, with optimized MS data acquisition, significantly improves lipid structure and localization understanding.
- The workflow facilitates insights into lipid biology, particularly concerning very-long-chain polyunsaturated fatty acids (VLC-PUFAs).
- Confirms the role of glycerol 3-phosphate acyltransferase in specific phospholipid modifications.
