NoBiTUM: Novel bioinformatics tools for LC-HRMS based untargeted metabolomics research
Abstract
Untargeted metabolomics research is the study of the highly complex inventory of low-molecular-weight compounds in biological systems. Currently, some of the still unsolved challenges in untargeted metabolomics research are the automated, computer-aided processing and interpretation of the acquired raw analytical data, which consists of the mass-to-charge ratio (m/z) and retention time (RT) for each detected metabolite. Based on our successful strategy to use SIL to advance the field of LC-HRMS based untargeted metabolomics, the proposed work will focus on the development of cutting-edge strategies and novel software solutions for enhanced metabolomics research. The following issues shall be addressed: A) combination of different labeling experiments for comprehensive metabolite annotation, B) the simultaneous use of more than one labeling isotope at once to support more complex experimental setups as well as C) the detection of non-standard isotope patterns from more than one tracer compound incorporated into a single biotransformation product. The presented 2-years research proposal has the following five major goals: 1. Development of a novel data processing algorithm for the detection of very low abundant metabolites that are currently misinterpreted as noise by most data processing tools 2. Development of a method and software tool for multi-element labeling experiments to improve global metabolite detection and annotation 3. Development of a software tool for the detection of multi-element and multi-tracer biotransformation products 4. Implementation of a curated metabolite database and the use of metabolic networking for untargeted metabolite identification 5. Application of the developed software tools and workflows to untargeted metabolomics experiments, ad-hoc custom data processing solutions and dissemination of scientific results
keywords Data processing LC-MS Metabolomics Software development Stable isotope labeling
Publikationen
MetExtract II: A Software Suite for Stable Isotope-Assisted Untargeted Metabolomics
Autoren: Bueschl, C; Kluger, B; Neumann, NKN; Doppler, M; Maschietto, V; Thallinger, GG; Meng-Reiterer, J; Krska, R; Schuhmacher, R Jahr: 2017
Journal articles
Project staff
Christoph Büschl
Dr. Christoph Büschl MSc.
christoph.bueschl@boku.ac.at
Tel: +43 1 47654-97304
BOKU Project Leader
01.10.2016 - 30.09.2018