LipidHunter 2
Bottom up identification of lipids from DDA data
Description
LipidHunter is an open source software for the high-throughput identification of lipids from DDA data acquired by LC-MS/MS and shotgun experiments. LipidHunter resembles a workflow of manual spectra annotation. Lipid identification is based on MS/MS data analysis in accordance with defined fragmentation rules for each lipid class. The software tool matches product and neutral loss signals obtained by CID/HCD to a user-defined white list of fatty acid residues and lipid class-specific fragments. LipidHunter provides information rich tabular and graphical reports allowing to trace back key identification steps and perform data quality control.
Technical Information
License:
GPL (academic) / commercial license (commercial use)
GUI:
Yes
CLI:
Yes
Desktop client:
Yes
Web platform:
No
Input formats:
mzML
Output formats:
HTML,
Include assigned spectra images
Excel
Platforms:
MacOS,
Linux,
Windows
Programming languages:
Python
Source code repository:
Download / Web-service link:
Documentation and user guide:
Training datasets:
Publications:
PMID:28753264
Tasks
4.2)
Data dependent acquisition (DDA)
Shotgun MS/MS:
Yes
LC-MS:
Yes
Spectra matching:
No
Decision rules:
Yes
Based on lipid class specific fragmentation rules
Requirements:
Whitelist of fatty acid residues and lipid classes specific head group fragments (provided + customizable)
Algorithms:
MS1 accuracy, isotopic pattern check, rule-based assignment and ranking of MS2 signals
Scores:
Rank score,
Isotope score
Spectra annotation:
Yes
Support multiple adducts:
Yes
Correction for in source fragments:
No
Batch processing:
Yes
Other features:
Lipid Composer function to create a master table of precursors and fragments predicted from selected fatty acid residues and lipid class.