Tools

Mass Spectrometry Analysis Tools

  • Perform searches with precursor ion or product ion peaklists on a variety of lipid classes, where masses are generated by computational methods or are present in the LIPID MAPS Structure Database (LMSD)
  • Display various structural properties (exact mass, formula, abbreviation, etc.) for matched ions with links to molecular structures and isotopic distribution profiles where appropriate.
  • Generate in-silico product ion peaklists for several lipid classes.

Structure Drawing Tools

Draw and save complex lipid structures using either a simple menu-based interface or by entering an abbreviation (where appropriate). Structures are rendered with Javascript / Ketcher and may be saved as molfiles.


Generate structures for:

Statistical Analysis Tools for User-Uploaded Data

Load your own table of processed data grouped by experimental conditions and perform online statistical analyses.
Analysis options include:
  • Normalization and scaling
  • Bargraphs and Boxplots
  • Univariate Analysis (Volcano plots and ANOVA analysis)
  • Class enrichment analysis via RefMet and Volcano plots
  • Clustering and Correlation
  • Multivariate Analysis (PCA, LDA analysis)
  • Classification/Feature Analysis (Random-Forest, OPLS-DA/VIP analysis)

Perform data analysis on user-uploaded data.

Software and External Resources

Download software developed by the LIPID MAPS Consortium or link to resources offered on external websites

LIPID MAPS Tools Package

The LIPID MAPS Tools Package uses command line Perl scripts to generate SD files containing structure and ontological data for various lipid categories. The current version supports structure generation for Fatty acyls (FA), Glycerolipids (GL), Glycerophospholipids (GP), Cardiolipins (CL), Sphingolipids (SP) and Sterols (ST). Please see our documentation for specific main and subclasses. FAStrGen.pl | GLStrGen.pl | GPStrGen.pl | CLStrGen.pl | SPStrGen.pl | STStrGen.pl

Reference: Sud M, Fahy E, Subramaniam S. Template-based combinatorial enumeration of virtual compound libraries for lipids. Journal of Cheminformatics 2012, 4:23. PMID:23006594 doi: [10.1186/1758-2946-4-23]

LIPID MAPS Ontology Tools Package

The LIPID MAPS Ontology Tools Package is a command line Perl script to generate ontology data using structure data in SD file(s).

LIPID MAPS Mass Spectrometry Combinatorial Expansion Package

The LIPID MAPS Mass Spectrometry Combinatorial Expansion Package includes a set of command line PHP scripts to generate tabular datasets contining species name, m/z and molecular formula for some of the main lipid categories. User-defined options include a range of chain-lengths and a choice of poitive and negative ion-types. The generated MS datasets may then be used as databases or references to aid in identification and assignment of ions in mass spectrometry experiments of lipids. The current version supports Glycerolipids (GL), Glycerophospholipids (GP), Cardiolipins (CL) and Sphingolipids (SP).

  • Download Mass Spectrometry Combinatorial Expansion package and documentation: Details

  • LipidBlast: in silico tandem mass spectrometry database for lipid identification
  • LipidCircos: tool for visualization of identified phospholipids via Circos plot
  • Lipid Data Analyzer: software for identifying novel lipid molecular species from mass spectrometry data
  • LipidFinder: an open-source Python workflow for discovery of lipids
  • LipidHunter: tool for de novo identification of native phospholipids
  • LipidMatch: an automated workflow for rule-based lipid identification using untargeted high-resolution tandem mass spectrometry data
  • LPPtiger: tool for prediction and identification of oxidized phospholipids
  • Cayman resources: resources available from our commercial sponsor, Cayman Chemical Company