Metabolomics Powering Comprehensive Studies Innovation with Integrity

Powering Comprehensive Metabolomics Studies The accurate determination of changes in small molecule profiles related to a disease, therapeutic intervention, genetic modification or environmental variation is central to all metabolomics studies. Bruker remains the leader in integrated solutions for metabolomics with its latest innovations for hyphenated NMR, LC-MS and GC-MS technologies. These systems can be used for a variety of metabolomics studies and are very well equipped to detect, identify, and measure a range of metabolites. Many different pieces of information have to be linked in metabolomics...

Analytical Approaches Bruker offers systems for the following metabolomics studies: Untargeted profiling Maximum coverage of the metabolome’s chemical space can be achieved by utilizing Bruker’s high performance LC-MS, GC-MS, CE-MS and NMR systems in conjunction with dedicated software for data evaluation. These systems combine all necessary tools for feature extraction, statistical evaluation and compound identification. The unique hyphenation of high resolution MS and NMR, the MetabolicProfilerTM, enables rapid biomarker detection and identification by combined statistical evaluation of MS...

Meet an Extensive Portfolio MetabolicProfiler: The only fully integrated NMR & LC-MS system for maximum metabolite coverage and de novo structure elucidation utilizing complementary techniques GC-APCI Source: Unique combination of high-resolution accurate mass MS with GC enables identification of unknowns in GC-MS based metabolomics solariX FTMS: The ultimate in MS performance for definitive sum formula determination. Also equipped with MALDI capabilities for in situ metabolite imaging 300 series Quadrupole GC-MS: Class leading detection performance for multi-compound quantitation in targeted...

Handling the Entire Workflow Untargeted Metabolomics Study design Targeted Metabolomics Hypothesis Study Design Study design Data Processing Data preprocessing Statistical analyses Statistical analyses Data Evaluation Validation / quantification Visualization / interpretation

Transforming Data into Knowledge Untargeted metabolomics detect possible biomarkers Unsupervised statistical analysis “Find Molecular Features” extracts all relevant information from complex data sets and combines ions belonging to one compound Retention time alignment Different scaling and normalization options Supervised and unsupervized statistics: PCA, t-Test, ANOVA; etc. PCA scores and loadings plot De novo identification of target compounds Unique sum formula of precursor Sum formulae of corresponding fragments SmartFormula3D - unique sum formula generation capabilities by combining accurate...

Identification by integrated MS and NMR analysis complementary data ■ MS delivers sum formula on precursor ■ NMR enables de novo structure ■ Correct sum formula accelerates « Full hyphenation of LC-SPE-NMR-MS allows structure elucidation of low- abundance compounds Biomarker confirmation ■ Rapid screening for known metabolites ■ Easily customizable database ■ Selectivity based on high-resolution ■ Confirmation based on accurate mass, isotopic pattern, retention time and qualifier ions ■ Absolute quantitation of target Targeted metabolomics LibrarySearch: ID of known compounds Identify by library...

Find, Identify and Validate Biomarkers Identifying a plant‘s response to insect attack Metabolic changes in Nicotiana attenuata during insect herbivory. STUDY DESIGN C Study Design Plants protect themselves from insects through complex and well-regulated defence mechanisms. LC-ESI-TOF (HPLC-micrOTOF and U-HPLC-maXis) based metabolic profiling comparing defence-elicited and control leaf extracts revealed significant changes in small molecule profiles. (A) Nicotiana attenuata leaf attacked by Manduca sexta. (B) Simluating insect herbivory by wounding leaves with fabric pattern wheel and applying...

Plant, Ecological, Microbiological and Clinical Research Opening new areas to find biomarkers Metabolomics studies based on gas chromatography-mass spectrometry (GC-MS) are well-established and typically employ electron impact (EI) ionisation. Unfortunately, many possible biomarkers detected in these experiments cannot be identified due to the lack of EI reference spectra for a majority of biologically relevant compounds. Hyphenating GC with high resolution TOF-MS technology by soft atmospheric pressure ionisation (APCI) can preserve the molecular ion information and deliver accurate mass and...

Metabolomics in Food & Nutrition Identification of m-coumaric acid by library search * '•■1U I iJ I' . td |_"I/LI Ml j'JdJ tl" |HJ"l| I "If—P-I'IM | *_ I _| 11 l-J j-T' ■• | z | accurate mass and library search An MS/MS spectral library of dietary phenolic compounds was created using data acquired with a micrOTOF-Q. The established LC-Auto/MS/MS method is fast and sensitive, enabling the characte- rization of even low-abundance com- pounds, and provides mass accuracy and true isotopic pattern for both precursor Positive identifications of dietary pheno- lics were obtained in a variety of samples...

Selected Metabolomics Publications Plant Metabolomics The multifunctional enzyme CYP71B15 (PHYTOALEXIN DEFICIENT3) converts cysteine-indole-3-acetonitrile to camalexin in the indole-3-acetonitrile metabolic network of Arabidopsis thaliana. C. Böttcher et al.; The Plant Cell 2009 Jun 30; 21: 1830-1845. “Based on the very accurate mass information and the isotopic pattern provided by the TOF MS analyzer, together with other available information, ten of these biomarkers and more than 50 metabolites, obtained through phase I and phase II biotransformation reactions, were tentatively identified.”...

A Comprehensive Portfolio Powering Metabolomics Studies Integrated software solutions Mass spectrometry and NMR systems maXis series: UHR-Qq-TOF systems deliver unique full sensitivity at full resolution for complex sample analysis; high mass accuracy and isotopic fidelity in MS and MS/MS enable unknown identification. micrOTOF and micrOTOF-Q II: Benchtop TOF and Qq-TOF for robust and easy-to-use accurate mass determination. amaZon series: The first ion traps with dual ion funnel based sensitivity, zero-delay polarity switching and up to 20 Hz MSn acquisition speed. ProfileAnalysis: Data preprocessing...