Bruker scimaX MRMS - The Applications Book

Importance of the topic

Magnetic Resonance Mass Spectrometry (MRMS) delivered by the Bruker scimaX platform represents an unparalleled advancement in analytical chemistry. By combining extreme resolving power, sub-ppm mass accuracy and flexible ion handling, it addresses challenges in complex mixture analysis, isotopic fine structure elucidation and high-throughput workflows across fields from tissue imaging to environmental monitoring.

Goals and Overview

This summary consolidates key application data generated on the scimaX MRMS system. It highlights performance in MALDI imaging, metabolomics, native protein analysis, peptide MSn, petroleomics and isotopic fine structure studies. The aim is to illustrate the broad utility of MRMS technology and its capacity to reveal information inaccessible to other mass spectrometers.

Methodology and Instrumentation

The scimaX MRMS is built around a conduction-cooled 7 T Maxwell magnet requiring no liquid cryogens. Core components include:

• ParaCell with patented 2×R detection for harmonics recording and ultrahigh resolution (up to 20 million at m/z 400)
• Dual ESI/MALDI ion source with high-repetition SmartBeam-II laser and dual-stage ion funnel
• Analytical quadrupole enabling CASI (Continuous Accumulation of Selected Ions) for enhanced dynamic range
• Collision cell and in-cell dissociation methods: IS-CID, SORI-CID, (n)ECD, (n)ETD and EID
• MRMS-optimized software with absorption-mode processing (AMP), SmartFormula_XR elemental assignment and aXelerate high-throughput workflows

Main Results and Discussion

• MALDI Imaging: Achieved sub-ppm accuracy and resolutions above 800 000 at m/z 400, resolving isobaric species within 6 mDa across tissue sections in under 7 hours using 2×R detection.
• Metabolomics: The MRMS aXelerate workflow delivered >200 samples/day throughput via LC-free FIA and CASI. Direct formula assignment by IFS enabled confident detection of gallocatechin, caffeine and epigallocatechin gallate in tea extracts, and hippuric acid and phenylacetylglutamine in biological fluids.
• Native and Intact Proteins: Ubiquitin 10+ ions were baseline resolved at R>2 000 000. Top-down CID and ECD fragmentation provided >85 % sequence coverage in single-scan experiments, supporting drug-protein interaction studies at nanomolar concentration.
• Peptide MSn: Complex MSn cascades (up to MS4) on lincomycin demonstrated sub-ppm mass accuracy for fragment assignment, enabled by front-end CID and in-cell SORI-CID.
• Petroleomics and Environmental Analysis: APPI and LDI workflows characterized crude oils and dissolved organic matter. Over 15 000 formulae were assigned in a single run; class distribution, DBE vs carbon number and Van Krevelen plots mapped chemical diversity with R>1 000 000.
• Isotopic Fine Structure (IFS): Routine separation of 13C, 15N, 18O and 34S isotopes in A+1 and A+2 peaks was demonstrated at R>3 000 000 (sub-mDa resolution), enabling unambiguous elemental composition determination of peptides like Substance P.

Benefits and Practical Applications

• High-resolution tissue imaging for biomarker mapping and drug distribution studies
• Rapid, LC-free metabolite profiling in clinical and environmental research
• Native MS for label-free screening of protein–ligand interactions in drug discovery
• MSn structural elucidation of small molecules and natural products
• Comprehensive characterization of complex petroleum and organic mixtures
• Definitive elemental formula assignment by IFS without chromatographic separation

Future Trends and Utilization Possibilities

Emerging directions include deployment of even higher-field magnets (e.g., 18 T) for transformative resolution gains, integration with multidimensional separations and imaging modalities, automation of sample workflows, real-time process monitoring, and AI-driven spectral interpretation. Expanded use of IFS in metabolomics and lipidomics will accelerate discovery of novel biomarkers and heteroatom-containing compounds.

Conclusion

The Bruker scimaX MRMS platform establishes a new benchmark in analytical mass spectrometry. Its unique combination of ease of operation, extreme resolution and mass accuracy unlocks insights across life sciences, pharmaceutical development, petrochemical analysis and environmental research, offering a versatile tool for both fundamental research and routine industrial applications.

Reference

• Bruker scimaX MRMS – Application Note (2020).
• Schmitt-Kopplin P. et al., “MRMS aXelerate Workflow for targeted metabolomics profiling of myxobacterial extracts,” Anal. Chem., 2019.
• Loo J.A., “Native Mass Spectrometry and Top-Down Proteomics,” J. Am. Soc. Mass Spectrom., 2020.
• Saito K. et al., “Isotopic Fine Structure Approach for Sulfur‐Containing Metabolite Screening,” Plant Cell Physiol., 2013.