LipidXplorer

Version: 1.2.7

Website

https://wiki.mpi-cbg.de/lipidx/Main_Page

Description

This provides alignment, annotation and metabolite identification of DI-MS lipidomics data, gathered in any mode from any tandem mass spectrometer. Firstly individual scans are merged into representative spectra. Peaks are then aligned and the signal intensity weighted average of a clustered group of peaks is used to substitute their masses. Peak intensities are stored in MasterScan. Precursor and fragment ions can serve as 'signatures' leading to lipid identification. The molecular fragment query language (MFQL) is used for searching for lipid annotations, typically searching one lipid class at a time.

Functionality

• Preprocessing
• Annotation/MS

Instrument Data Type

• MS/DI-MS/DI-MS/MS

Approaches

• Lipidomics

Computer Skills

Advanced

Software Type

Python Package

Interface

Command line interface

Operating System (OS)

Windows

Language

Python

Dependencies

numPy, lxml

Input Formats - Open

mzML, mzXML, Peaklist in csv/dta

Input Formats - Proprietary

AB Sciex .wiff, Thermo Scientific .raw

Published

2012

Last Updated

2016

License

GPL-2

Paper

http://www.ncbi.nlm.nih.gov/pubmed/22272252

PMID

22272252