Non-Targeted Metabolomics
Introduction
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 performanceLC-MS,GC-MS, andNMRsystems 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
- 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
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.
- 库匹配全面Bruk填充er 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
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完全集成了光谱和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.