
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
License:
LGPL v3 (code) / CC-BY-SA (software)
GUI:
Yes
CLI:
Yes
Desktop client:
Yes
Web platform:
No
Input formats:
.raw(Waters),
.raw(Thermo),
.wiff2(SCIEX),
.wiff(SCIEX),
.d(Bruker),
.d(Agilent),
ibf,
abf,
netCDF,
mzML
Output formats:
TSV
Platforms:
MacOS,
Linux,
Windows
Programming languages:
C#
Download / Web-service link:
Documentation and user guide:
Training datasets:
Publications:
PMID:32541957
Tasks
4.4)
Tools considering ion mobility separation
Accepted data formats:
.raw(Waters),
.d(Bruker),
.d(Agilent),
IBF
Use CSS for identification:
The CCS value is used for scoring and filtering candidates, the score is calculated by the equation following gaussian distribution, see,
Annotate CSS values to lipids:
Yes
Other features:
See Lipid identification using DDA dataset (Data dependent acquisition 4.2)
4.1)
Full MS (HRAM LC-MS)
4.2)
Data dependent acquisition (DDA)
4.3)
Data independent acquisition (DIA)
4.5)
Identification of oxidized lipids
5)
Lipid quantification from untargeted lipidomics datasets (HRAM MS, DDA, DIA)
6)
Analysis and visualization of lipidomics data