Non-Targeted Metabolomics

More details and background information

Sample throughput

Typically, during a Metabolomics study, many samples are analyzed and compared to identify possible biomarkers related to a disease, drug toxicity, or genetic or environmental variation. Bruker instruments perfectly address this demand for a high sample throughput:

The performance of Bruker UHR Q-TOF instruments is not compromised by acquisition speed and perfectly suited for coupling to high-resolution U-HPLC. Direct infusion measurements enable high-throughput metabolite footprinting and fingerprinting experiments on FT-ICR-MS instruments by making use of the unparalleled ultrahigh MS resolution.

Similarly, high-throughput flow-injection NMR and HTS-XT microplate extension for FT-IR enable the analysis of large sample number in a timely manner. 

Finding the relevant information

Nowadays, measuring complex samples is a routine task in many metabolomics laboratories. An integral part of the metabolomics workflow is the application of statistical methods to quickly pinpoint relevant information and generate knowledge.

AMIX fully integrates spectroscopic and statistical analysis of NMR, HPLC and LC-MS data to better find valid metabolomic results. ProfileAnalysis is the ideal platform for fast and comprehensive multivariate statistical analysis of LC-MS data, and OPUS is the leading software for measurement, processing and evaluation of IR, NIR and Raman spectra.

Compound identification:

The identification of unknown metabolites is often defined as a major challenge by researchers performing non-targeted metabolomics. Combining accurate mass MS information and structural resolving power of NMR with software solutions tailored for de-novo identification, Bruker offers unique solutions to address this challenge. 

  • NMR and MS provide complementary data

    • MS provides the correct elemental composition
    • NMR data enables de-novo structure elucidation
    • The correct elemental composition facilitates and speeds up unknown identification in NMR
    • NMR can be used to analyze  structural isomers of a compound and validate LC-MS results. 

  • MS

    • SmartFormula3D: unique molecular formula generation capabilities through combining accurate mass and isotopic pattern information in MS and MS/MS spectra
    • CompoundCrawler: query correct molecular formula in databases like ChemSpider, Metlin or KEGG
    • FragmentExplorer: provides an interactive link between SmartFormula 3D results, mass spectra and molecular structures. This integrated tool is based on well-known ChemDrawTM technology for chemical structures, and was especially designed for faster interpretation of MS/MS data.
    • GC-APCI Source: ID unknowns in GC-MS based workflows

  • NMR Structure elucidation Tools: 

    • enabling simple and efficient molecule structure elucidation following separation of mixtures 
    • Automates many analysis and interpretation steps
    • Enables accomplished researches and beginners to expedite the elucidation of unknown substances
    • AMIX contains all necessary tools to build up your own spectra bases or to use Bruker‘s commercial spectra base


    • Enables NMR data acquisition of low concentrated samples
    • Can be operated in split flow with MS
    • Combining structural resolving power and highest reproducibility of the NMR with the mass accuracy of the maXis
    • Elution of trapped peaks with pure deuterated solvents allows fast de-replication of already knowns
    • Provides high quality spectroscopic data for structure elucidation of complete unknowns

Already known compounds can be readily identified using spectral libaries

AMIX contains all necessary tools to build up your own NMR spectra bases or to use Bruker‘s commercial spectra base. The LibraryEditor enables to build your own MS(MS) spectra library and to query already existing ones