Software Open Access
LipidXplorer is a software that supports a variety of untargeted shotgun lipidomics experiments and experiments from LC/MS lipidomics. It is designed to support bottom-up and top-down shotgun lipidomics experiments performed on all types of tandem mass spectrometers. Lipid identification does not rely on a database resource of reference or simulated mass spectra.
This release fixes issue #25, which prevented users from adding or deleting custom configurations in the import settings dialog.
This release is focused on improving the import module and implementing the recently introduced filtering approach based on counting reoccurrences of peaks in MS-scans and MS/MS-scans conceptually following Schuhmann et al. . All other general functionalities of the former releases should not be affected [2-5]. Further changes were made for better documentation and simpler user guidance. Some experimental and/or unused options were deactivated (grouping samples, heuristic hierarchical alignment, dta/csv import). Details are listed below.
The frequency based filtering is active for the *.mzXML and *.mzML import module. For this release we have tested both *.mzXML and *.mzML files after conversion with msConvert of *.raw files of a Q Exactive instrument (Thermo Fisher Scientific, Bremen, Germany). The LipidXplorer (LX) software and also this improved import module were developed for shotgun lipidomics experiments.
The filter is applied for both MS and MS/MS according to the given import setting for each scan type.
For each precursor ion, all associated MS/MS scans are collected according to the selection window. Counting of MS/MS scans and association of precursor is done automatically.
Accordingly, the number of MS/MS scan can vary for each precursor ion in the shotgun acquisition, as might occur when using a DDA strategy.
- Fixed custom configuration save and delete bug.
- Updated Wiki locations to https://lifs.isas.de/wiki
- Fixed MFQL editor dialog closing error on Windows 10 and Python 2.7.
- Fixed application not exiting properly due to non-terminated threads.
- Improved file handle closing by switching to auto closing behaviour with 'with'.
- Fixed output file creation for user accounts with '.' characters in path.
- Fixed UI label truncations and spacing issues on Windows 10.
- Updated wxPython dependency from 3.0 to 4.0.4.
- Removed sample grouping
- Removed DTA/CSV + PIS support for input spectra (If you rely on this functionality, please contact us at email@example.com)
- We plan to remove the mzXML format in one of the next LipidXplorer releases. mzXML is not supported anymore by the mass spectrometry community and deprecated. If you need this feature, please contact us for help with migration.
The current maintainers, developers and contributors for LX would like to thank Ronny Herzog – initial author of the software for his continued support.
1. Schuhmann, K., et al., Intensity-Independent Noise Filtering in FT MS and FT MS/MS Spectra for Shotgun Lipidomics. Anal Chem, 2017. 89(13): p. 7046-7052.
2. Eggers, L.F. and D. Schwudke, Shotgun Lipidomics Approach for Clinical Samples. Methods Mol Biol, 2018. 1730: p. 163-174.
3. Herzog, R., et al., LipidXplorer: a software for consensual cross-platform lipidomics. PLoS One, 2012. 7(1): p. e29851.
4. Herzog, R., et al., A novel informatics concept for high-throughput shotgun lipidomics based on the molecular fragmentation query language. Genome Biol, 2011. 12(1): p. R8.
5. Herzog, R., D. Schwudke, and A. Shevchenko, LipidXplorer: Software for Quantitative Shotgun Lipidomics Compatible with Multiple Mass Spectrometry Platforms. Curr Protoc Bioinformatics, 2013. 43: p. 14 12 1-30.
6. Chambers, M.C., et al., A cross-platform toolkit for mass spectrometry and proteomics. Nat Biotechnol, 2012. 30(10): p. 918-20.
Herzog R, Schuhmann K, Schwudke D, Sampaio JL, Bornstein SR, Schroeder M, et al. (2012) LipidXplorer: A Software for Consensual Cross-Platform Lipidomics. PLoS ONE 7(1): e29851. https://doi.org/10.1371/journal.pone.0029851