Magnetic Resonance Mass Spectrometry (MRMS)

Source: Helmholtz Zentrum München

Our developments are related to new microionization interfaces and methods based on electrospray, photo- and laser-ionizations as guided by our needs in exploring and describing the chemodiversity in various biology and environment-related projects (surface and solution analyses).

We are currently establishing methods bringing direct injection MRMS to high throughput metabolomics for thousands of samples, which involves routines and data processing strategies (Big Data). This aspect covers data conversation and interpretation of MRMS ultrahigh resolved mass information in terms of compositional space (multiple Kendrick approach) or structural parametrization (aromaticity equivalents) as well as the understanding and visualization of the multidimensional dataspace in informative and interactive networks. The applications fields in health are model organisms (plants, C. elegans, mouse) and human cohorts (KORA, PLIS, Freising Infant Cohort, etc.) for the description of thousands of metabolites in the minute range analysis time. In the environmental field we are conducting structural characterizations of natural organic matter (NOM) in various compartments.

MRMS is integrated with lower resolution mass spectrometry in the frame of big data integration from our three operational metabolomics platforms (UHPLC-MS, MRMS and NMR).

Network visualization
Source: BGC

Density function theorie (DFT) analysis and physicochemical modeling enables us assess information of molecular stability and interpret mass spectrometry fragmentation pattern and describe chemical structures of novel chemical compounds.

BGC is proud to organize the 13th European Fourier Transform Mass Spectrometry Conference (EFTMS2018) in April 2018 in Freising.

European Fourier Transform Mass Spectrometry Conference 2018
Source: Helmholtz Zentrum München

Selected publications:

Tziotis, D., Hertkorn, N., & Schmitt-Kopplin, P. (2011). Kendrick-analogous network visualisation of ion cyclotron resonance Fourier transform mass spectra: improved options for the assignment of elemental compositions and the classification of organic molecular complexity. European Journal of Mass Spectrometry, 17(4), 415-421.

Forcisi, S., Moritz, F., Lucio, M., Lehmann, R., Stefan, N., & Schmitt-Kopplin, P. (2015). Solutions for low and high accuracy mass spectrometric data matching: a data-driven annotation strategy in nontargeted metabolomics. Analytical chemistry, 87(17), 8917-8924.

Witting, M., Lucio, M., Tziotis, D., Wägele, B., Suhre, K., Voulhoux, R., ... & Schmitt-Kopplin, P. (2015). DI-ICR-FT-MS-based high-throughput deep metabotyping: a case study of the Caenorhabditis elegansPseudomonas aeruginosa infection model. Analytical and bioanalytical chemistry, 407(4), 1059-1073.

Kanawati, B., Bader, T., Wanczek, K. P., Li, Y., & Schmitt‐Kopplin, P. (2017). FT‐Artifacts and Power‐function Resolution Filter in Fourier Transform Mass Spectrometry. Rapid Communications in Mass Spectrometry.

Müller, C., Kanawati, B., Rock, T. M., Forcisi, S., Moritz, F., & Schmitt‐Kopplin, P. (2014). Dimer ion formation and intermolecular fragmentation of 1, 2‐diacylglycerols revealed by electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry for more comprehensive lipid analysis. Rapid Communications in Mass Spectrometry, 28(15), 1735-1744.

Kanawati, B., von Saint Paul, V., Herrmann, C., Schäffner, A. R., & Schmitt‐Kopplin, P. (2011). Mass spectrometric stereoisomeric differentiation between α‐and β‐ascorbic acid 2‐O‐glucosides. Experimental and density functional theory study. Rapid Communications in Mass Spectrometry, 25(6), 806-814.