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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
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

4.3) Data independent acquisition (DIA)
Other features:
See Lipid identification using DDA dataset (Data dependent acquisition 4.2)
Additional requirements:
The dictionary file including the precursor isolation window information is needed
MS-MS2 Deconvolution algorithm:
MSDec algorithm, see
SWATH like:
Yes
AIF like:
Yes
Input formats:
abf,
.d(Agilent),
.d(Bruker),
.wiff(SCIEX),
.wiff2(SCIEX),
.raw(Thermo),
.raw(Waters)
4.1) Full MS (HRAM LC-MS)
4.2) Data dependent acquisition (DDA)
4.4) Tools considering ion mobility separation
4.5) Identification of oxidized lipids
5) Lipid quantification from untargeted lipidomics datasets (HRAM MS, DDA, DIA)
6) Analysis and visualization of lipidomics data