LipidXplorer
Lipid identification from shotgun MS/MS datasets
Description
LipidXplorer is a tool that supports accurate identification of any class of lipids in shotgun spectra acquired on any (high resolution) mass spectrometry platform. It uses the Molecular Fragmentation Query Language (MFQL) to define the elemental composition of molecular ions and fragments generated by MS/MS such that no database is required for the identification. LipidXplorer could search for unknown, isotopically labelled or modified lipids and also supports high-throughput lipidomics screens.
Technical Information
Publications:
DOI:10.5281/zenodo.3570469
Training datasets:
Documentation and user guide:
Download / Web-service link:
Source code repository:
Programming languages:
Python
Platforms:
Windows,
Linux
Output formats:
Excel,
mzTab
Input formats:
mzML,
mzXML,
.raw(Thermo)
Web platform:
Yes
Desktop client:
Yes
CLI:
Yes
GUI:
Yes
License:
GPL
Tasks
4.2)
Data dependent acquisition (DDA)
Other features:
Please use the contact form on the following link to ask for access,
lxPostman will be available here,
Noise filtering: PeakStrainer,
Signal repetition rate filter; absolute quantitation via Lxpostman (Based on internal standard quantitation),
Docker image for private web service,
Data exploration and visualization with Pandas dataframes and Jupyter notebooks
Batch processing:
Yes
Correction for in source fragments:
No
Support multiple adducts:
Yes
Spectra annotation:
No
Scores:
Mass accuracy,
Signal consistency
Algorithms:
Use customized rules with molecular composition and fragment rules in MFQL scripts to assign MS2 signals
Requirements:
Fragmentation rules via MFQL files (provided + customizable)
Decision rules:
Yes
Based on lipid class specific fragmentation rules
Spectra matching:
No
LC-MS:
No
Shotgun MS/MS:
Yes