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
License:
GPL
GUI:
Yes
CLI:
Yes
Desktop client:
Yes
Web platform:
Yes
Input formats:
.raw(Thermo),
mzXML,
mzML
Output formats:
mzTab,
Excel
Platforms:
Linux,
Windows
Programming languages:
Python
Source code repository:
Download / Web-service link:
Documentation and user guide:
Training datasets:
Publications:
DOI:10.5281/zenodo.3570469
Tasks
4.2)
Data dependent acquisition (DDA)
Shotgun MS/MS:
Yes
LC-MS:
No
Spectra matching:
No
Decision rules:
Yes
Based on lipid class specific fragmentation rules
Requirements:
Fragmentation rules via MFQL files (provided + customizable)
Algorithms:
Use customized rules with molecular composition and fragment rules in MFQL scripts to assign MS2 signals
Scores:
Signal consistency,
Mass accuracy
Spectra annotation:
No
Support multiple adducts:
Yes
Correction for in source fragments:
No
Batch processing:
Yes
Other features:
Data exploration and visualization with Pandas dataframes and Jupyter notebooks,
Docker image for private web service,
Signal repetition rate filter; absolute quantitation via Lxpostman (Based on internal standard quantitation),
Noise filtering: PeakStrainer,
lxPostman will be available here,
Please use the contact form on the following link to ask for access,