Automatic and confident identification of known compounds
The higher level of confidence in the identification of known compounds that MetaboScape 2.0 provides is derived from the user-definable levels for matching retention time, accurate mass, isotopic pattern information, and MS/MS spectral library spectra. A graphical Annotation Quality “AQ” representation (see Figure 1) provides confidence levels for each annotation.
Seamless annotation of unknown compounds
The integrated SmartFormula™ 3D feature provides highly specific molecular formula generation followed by structural assignment through CompoundCrawlerTM based public database queries and in silico fragmentation of structure candidates (see Figure 2).
A complementary MS/MS library query workflow, e.g. using the Bruker MetaboBASE Personal Library, allows for the assignment of compounds based on spectral similarity.
Assessing relevance and connecting data to biology
Using supervised and non-supervised statistics including PCA, t-Test, ANOVA, PLS and bucket correlation analysis combined with dedicated views quickly focus on the relevant information in complex metabolomics data sets. The mapping of identified metabolites on metabolic pathway maps using MetaboScape connects experimental data to biology.
Professor Pim Leonards at the Institute for Environmental Studies, VU University Amsterdam, The Netherlands, explains: “MetaboScape 2.0 will allow my team to mine complex data originating from environmental, non-targeted metabolomics studies. The confident identification of known compounds, in combination with the capability to automatically pinpoint and readily identify unknowns, is a powerful tool for assessing possible new metabolic pathways of neuro-active biocides.”
About MetaboScape 2.0
MetaboScape 2.0 software is part of the fully integrated Compass® Metabolomics Suite and provides non-targeted workflow capabilities. With the Compass PathwayScreener™ also being part of the Compass Metabolomics Suite, researchers can now get two sets of results for enhanced profiling from the same data set. This is achieved by performing pathway-driven, targeted metabolomics analysis on the same data set used for non-targeted data mining.
About the Bruker Corporation (NASDAQ: BRKR)
For more than 50 years, Bruker has enabled scientists to make breakthrough discoveries and develop new applications that improve the quality of human life. Bruker’s high-performance scientific research instruments and high-value analytical solutions enable scientists to explore life and materials at molecular, cellular and microscopic levels.
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