Development of MS-DIAL 5 for multimodal mass spectrometry data analysis and comprehensive analysis of lipid structure and localization have been published

On Nov 28, 2024, a research group of Professor TSUGAWA Hiroshi at Institute of Global Innovation Research of Tokyo University of Agriculture and Technology (TUAT) and his colleagues published a paper on MS-DIAL 5, a mass spectrometry data analysis program that enables lipid diversity profiling, isomer identification of lipid structures, and visualization of lipid localization, in Nature Communication. TUAT, JST, Keio University, RIKEN, and CNRS JST issued a press release on the same day introducing this research.

Lipid molecules are components of cell membranes and play important roles in various biological reactions, such as transport of substances into and out of cells and protein functions. A technique called mass spectrometry is widely used in the study of lipid metabolism, and in recent years, various mass spectrometry methods have been developed for different purposes, however, there were no programs to efficiently analyze the data in the various formats obtained from these sources, and data analysis was a major bottleneck in lipid metabolism research.

In this study, Professor Tsugawa and his colleagues have developed MS-DIAL 5, a mass spectrometry data analysis program that enables smooth analysis of data obtained by three analytical methods that are considered essential for lipid research in vivo: (1) non-target lipidomics for comprehensive profiling of lipid diversity, (2) structural lipidomics for identifying isomers of lipid structures, and (3) spatial lipidomics for visualizing the localization of lipid molecules. In particular, it enables spectral analysis of electron activated dissociation (EAD), one of the new MS/MS methods used in structural lipidomics methods, and provides an environment for analysis of spatial lipidomics data.

For the purpose of structural analysis of phosphatidylcholine, which contains very long chain polyunsaturated fatty acids (VLC-PUFA) as acyl groups, which are considered important for maintaining visual function in animals, lipid components in mouse eyes were analyzed by the EAD method. Then, "MS-DIAL 5" identified 618 unique lipid structural information, including 250 isomers that could not be identified by conventional methods.

For details of the results of this research, please see the press release on Nov 28, 2024, "Information Analysis Technology to Elucidate Complex and Diverse Lipid Metabolism: Unraveling Lipid Structure and Localization by Multimodal Mass Spectrometry," and the paper "MS-DIAL 5 multimodal mass MS-DIAL 5 multimodal mass spectrometry data mining unveils lipidome complexities".

Part of "MS-DIAL 5" developed in this study was developed as a part of JST Database Integration Coordination Program (DICP), "Development of next generation mass spectra data base, Shin-MassBank". This project aims to establish a user-driven system for storing high-quality measured mass spectra in MassBank, and is developing a research infrastructure for the utilization of small molecule mass spectral data of biological origin, mainly through the development of a raw data repository MB-POST and MassBank in silico, which contains predictive mass spectra.