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LC-free MRMS eXtreme Resolution for next generation Phenotyping

Phenotyping by Magnetic Resonance Mass Spectrometry (MRMS)

Magnetic Resonance Mass Spectrometry (MRMS) eXtreme Resolution enables acceleration of sample throughput in phenomics and discovery metabolomics research by omitting time consuming chromatography. Flow Injection Analysis (FIA) or MALDI based workflows provide access to compounds not readily detectable by LC-MS analysis and simultaneously analyze known and unknown metabolites.
MRMS aXelerate with MetaboScape enables automatic annotation of molecular formulae for hundreds of known metabolites and molecular formulae generation for thousands of unknown analytes in complex samples. The powerful data extraction by T-ReX 2D in MetaboScape provides confidence in automatic annotation by mass resolution which can exceed >1 million, can yield mass accuracy of <0.2 ppm and thus boosts isotopic fine structure fidelity.

A deep metabolic profiling of complex mixtures for discovery metabolomics in the context of phenotyping is enabled by UHPLC-QTOF-MS/MS analyses. Typically different LC methods and data acquisition in positive and negative ion mode are combined which comes at a cost; the time required for each sample analyzed. 
For high-throughput needs, as typically encountered in phenomics research, this workflow is complemented by MRMS aXelerate, an LC-free MRMS workflow solution which detects and generates molecular formulae for >1,000 medium-high level metabolites per sample and reveals many extra metabolites not seen in LC-MS, including polar compounds. MRMS analysis by flow injection analysis (FIA) or MALDI provides high sample throughput for phenotyping of complex samples (e.g. urine and plasma extracts). With intuitive MetaboScape™ software confidence in annotation is achieved based on MRMS data providing extreme mass resolution, mass accuracy, and isotope analysis at 7 Tesla.

Phenotyping by Magnetic Resonance Mass Spectrometry
Schematic representation of the MRMS aXelerate phenotyping workflow supported in MetaboScape: The steps are (from left to right): LC free MRMS acquisition using a scimaX or solariX XR 7T; Creation of a feature matrix, where a feature comprises the pseudo molecular ions and isotopologues of putative molecules; A list of molecular formula annotations, including annotation qualities; Statistical analysis (e.g. PCA) to identify features of interest; Putative structure annotations based on unique molecular formula.
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More MRMS applications

DI-MRMS in Action…

Prof. Philippe Schmitt Kopplin 100

MRMS eXtreme Resolution enables us to address next generation metabotyping, i.e. simultaneous rapid description of hundreds of known and thousands of new metabolites relevant for dynamic biological/chemical processes. MRMS in combination with MetaboScape will also enable other researchers to shed light onto this new and exciting research field of exploring the yet ‘dark metabolome.”

Prof. Philippe Schmitt-Kopplin, Analytical BioGeoChemistry, Helmholtz Zentrum München, Germany