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Novel and innovative Solutions for advancing Metabolomics and Lipidomics research


Sven Meyer1
1Bruker Daltonics, Bremen, Germany

In this workshop we will present novel solutions to address the typical bottlenecks in metabolomics and lipidomics research.
One topic will be FIA-MRMS (Flow Injection Analysis - Magnetic Resonance Mass spectrometry): a chromatography-free approach to address sample throughput needs for analyzing large cohorts of samples for example in clinical and phenomics research. This workflow is driven by the extreme resolution of magnetic resonance mass spectrometry and enables to analyze over 200 samples a day.

Furthermore, we will demonstrate our workflows for TIMS (Trapped Ion Mobility Spectrometry) separated metabolomics and lipidomics samples. The TIMS technology enables the exact measurement of collisional cross sections (CCS) values at a very high reproducibility and TIMS resolving power. These values are specific properties for any ion species under given conditions. Therefore, acquired values can be used for increased confidence in the identification of target compounds. A novel tool for the prediction of lipid CCS values is fully integrated in the MetaboScape 4.0 software. Based on a machine learning approach to cover a wide range of lipid structures predicted CCS values can be compared with the ones measured on a Bruker timsTOF and timsTOF Pro instrument. This feature, together with the option to use CCS libraries in MetaboScape increases the speed and confidence in the de-replication process.


Overview of Bruker Metabolomics NMR-based Screening Solutions


M.Spraul, C.Cannet, F.Fang. H.Schäfer and M.Godejohann

In the talk an overview will be given on the metabolomics based NMR screening solutions, ranging from food quality, authenticity and fraud detection on different matrices to clinical/translational research including biobank QC. The need for standardization on all matrices will be demonstrated, stringent validation of quantification and statistical tools is explained. Integrated use of NMR and Mass spectrometry platforms is advantageous in solving metabolic pathway involvement as well as in the identification of unknown signals in bodyfluid spectra are discussed. The potential of statistical Heterospectroscopy (SHY)  is examplified. An outlook will be given on future screening matrices as well on a feasibility using bloodspots instead of plasma or serum samples.