Non-Targeted Metabolomics

Non-targeted metabolomics is a hypothesis-free approach that aims to capture as many metabolites as possible in a single analysis.

Introduction

It´s all in your data…

Non-Targeted Metabolomics

Non-targeted metabolomics aims for a quick and reliable identification of small molecule biomarkers characteristic for a particular physiological state in response to internal or external perturbations. 

Maximum coverage and elucidation of the metabolome’s chemical space can be achieved by utilizing Bruker’s high performance LC-MSGC-MS, and NMR systems in conjunction with dedicated software for data evaluation.

The unique hyphenation of high resolution MS and NMR, the MetabolicProfiler™, enables rapid biomarker detection and identification by combined statistical evaluation of MS and NMR data.

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

Mass Spectrometry

  • 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 ChemDrawTMtechnology 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

MetaboScape

Non-Targeted Metabolomics

MetaboScape®

MetaboScape® is a comprehensive software package for non-targeted LC-MS & MALDI Imaging data designed to maximise the detection and annotation of more compounds. Applying the T-ReX® (Time aligned Region Complete eXtraction) algorithm automatically extracts all relevant peaks and combines ions belonging to the same compound into one feature, i.e. isotopes, charge states, adducts  or fragments. Retention time alignment ensures data consistency even if chromatographic shifts between LC-MS runs occur. Combiningg complementary information acquired in positive and negative ionization modes generates deeper insights into a broader range of compound classes within your sample.

Automatic and confident identification of compounds

Trapped ion mobility spectrometry (TIMS) separates metabolites based on their shape, producing cleaner MS/MS spectra and allowing the use of CCS values to add confidence to the 4D-MetabolomicsTM and 4D-LipidomicsTM annotation – in addition to retention time, precursor mass, isotopic pattern and MS/MS spectrum.

Annotation of unknowns is facilitated using a number of tools:
  • Library matching to comprehensively populated Bruker libraries, such as the Metlin derived MetaboBASE® (link to spectral page), containing >100,000 compounds measured on QTOF instruments and >250,000 additional in silico compounds
  • Automated molecular formula generation (SmartFormula)
  • Structural assignment through public database queries
  • in-silico fragmentation of structure candidates using MetFrag

 

Set your results into biological context

The mapping of identified metabolites on metabolic pathway maps using MetaboScape® connects experimental data to biology. This can lead to a validated research question, or to formulating a novel hypothesis.

 

Statistical Analysis

Non-Targeted Metabolomics

AMIX

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.

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.

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For Research Use Only. Not for use in clinical diagnostic procedures.