
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
5)
Lipid quantification from untargeted lipidomics datasets (HRAM MS, DDA, DIA)
Peak processings:
Deconvolution,
Peak alignment,
Peak picking
Adjustable feature detection:
Yes
Quantification by:
Peak area
Normalization methods:
Total ion count based (for relative intensity-based sample comparison),
Quality control sample’s profiles based (for LOWESS method),
Internal standard based (for relative intensity-based sample comparison)
Relative quantification:
Yes
Semi absolute quantification using internal standards:
EquiSPLASH,
SPLASH Lipidomics II,
SPLASH Lipidomics I
Calibration curve:
Yes
Customizable
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
4.5)
Identification of oxidized lipids
6)
Analysis and visualization of lipidomics data