Computational Lipidomics

Lipidomics encompasses analytical approaches that aim to identify and quantify the complete set of lipids, defined as lipidome in a given cell, tissue, or organism, and their interactions with other molecules. Most lipidomics workflows are based on mass spectrometry and have been proven a powerful tool in system biology in concert with other Omics disciplines. Unfortunately, computational approaches for this relatively young discipline are limited and only accessible to some specialists. Search engines, quantification algorithms, visualization tools, and databases developed by the ‘Lipidomics Informatics for Life-Science’ (LIFS) initiative will provide a structured and standardized format for broad access to these specialized bioinformatics pipelines. Many medical challenges related to lipid metabolic alterations will be highly supported by such capacity-building.  Within LIFS, we already provide access to several tools, workflows, tutorials, and training via a unified web portal (https://lifs-tools.org/).

de.NBI Proteomics

Computational proteomics is a constantly growing field to support end users with powerful and reliable tools for performing several computational steps within an analytics workflow for proteomics experiments. Typically, after capturing with a mass spectrometer, the proteins have to be identified and quantified. After certain follow-up analyses, an optional targeted approach is suitable for validating the results. The de.NBI (German network for bioinformatics infrastructure) service center in Dortmund provides several software applications and platforms as services to meet these demands. In this work, we present our tools and services, which is the combination of SearchGUI and PeptideShaker. SearchGUI is a managing tool for several search engines to find peptide spectra matches for one or more complex MS2 measurements. PeptideShaker combines all matches and creates a consensus list of identified proteins providing statistical confidence measures. In a next step, we are planning to release a web service for protein identification containing both tools. This system will be designed for high scalability and distributed computing using solutions like the Docker container system among others. As an additional service, we offer a web service oriented database providing all necessary high-quality and high-resolution data for starting targeted proteomics analyses. The user can easily select proteins of interest, review the according spectra and download both protein sequences and spectral library. All systems are designed to be intuitively and user-friendly operable.