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-MS, GC-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.
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
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.
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.
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.
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.
For Research Use Only. Not for use in clinical diagnostic procedures.