MS-DIAL
Data processing pipeline for untargeted lipidomics
Description
MS-DIAL is an open source software for untargeted metabolomics and lipidomics data. The current version 4 series supports GC-MS, GC-MS/MS, LC-MS (Full MS), LC-DDA, LC-DIA (SWATH & all ion fragmentation), LC-Ion mobility (IM)-DDA, and LC-IM-DIA. Lipid annotation is based on retention time (optional), CCS (optional), m/z, and MS/MS (recommended) using a hybrid scoring system of classical spectral matching algorithm and defined fragmentation rules for each lipid subclass. The program provides an all-in-one solution from data import of MS raw data until lipidome table export (such as mztab-M) and statistical analyses.
Technical Information
Publications:
PMID:32541957
Training datasets:
Documentation and user guide:
Download / Web-service link:
Programming languages:
C#
Platforms:
Windows,
Linux,
MacOS
Output formats:
TSV
Input formats:
mzML,
netCDF,
abf,
ibf,
.d(Agilent),
.d(Bruker),
.wiff(SCIEX),
.wiff2(SCIEX),
.raw(Thermo),
.raw(Waters)
Web platform:
No
Desktop client:
Yes
CLI:
Yes
GUI:
Yes
License:
LGPL v3 (code) / CC-BY-SA (software)
Tasks
4.5)
Identification of oxidized lipids
Other features:
Isotopic deconvolution, adduct/cluster/in-source ion grouping.
Spectra annotation:
Yes
Scores:
Global scoring that takes into account mass accuracy, isotopic patter and MS2 fragmentation
Algorithms:
MS1 accuracy, MS2 library matching
Requirements:
Oxidized lipids spectra library (build-in, and it is also available as MSP format) see
Decision rules:
Yes
Spectra matching:
Yes
Lipid coverage:
GPL
4.1)
Full MS (HRAM LC-MS)
4.2)
Data dependent acquisition (DDA)
4.3)
Data independent acquisition (DIA)
4.4)
Tools considering ion mobility separation
5)
Lipid quantification from untargeted lipidomics datasets (HRAM MS, DDA, DIA)
6)
Analysis and visualization of lipidomics data