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.

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.

• 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
• 自动分子配方（SmartFormula）
• Structural assignment through public database queries
  
• in-silico fragmentation of structure candidates using MetFrag
  

使用代谢途径在代谢途径图上鉴定的代谢产物的映射^®connects experimental data to biology. This can lead to a validated research question, or to formulating a novel hypothesis.

如今，测量复杂样品是许多代谢组学实验室中的常规任务。代谢组学工作流的一个不可或缺的一部分是统计方法的应用来快速查明相关信息并生成知识。

AMIX完全整合了NMR，HPLC和LC-MS数据的光谱和统计分析，以更好地找到有效的代谢性结果。ProfileAnalysis是LC-MS数据快速和全面的多元统计分析的理想平台，Opus是IR，NIR和Raman Spectra的测量，处理和评估的领先软件。

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.