Improving your confidence; how highly reproducible NMR & highly confident 4D-MS annotations can advance your metabolomics research
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Duration: 1 hour, 2 minutes
NMR is an intrinsically quantitative analytical tool highly suited to metabolomic analysis. A single NMR spectrum can describe the physiological state of the individual; from small metabolites to larger lipo-proteins, and many, many compounds in between. That same NMR spectrum can deliver quantitative information of both known and unknown metabolites. With careful attention to SOP’s, high equality spectral data can be acquired, and compared with other spectra from labs around the globe. With access to spectra and metadata from many metabolomics projects, we can build models and develop comprehensive databases.
Additionally, the annotation of lipids can be very demanding due to the high number of structural variations. Mass spectrometry-based identification typically relies on characteristic fragments from lipid headgroups and side chains obtained from MS/MS experiments. Depending on the quality of the MS/MS spectra , the depth of the structure elucidation can cover different levels like molecular formula level, chain composition level, etc. While the matching of MS/MS spectral libraries such gives a broad and quick overview on the lipid content, the detail of the annotation level can be too high.
This workshop will focus on demonstrating the reproducibility of NMR and the versatility of the 1D proton spectrum for both targeted and non-targeted analysis. The complete suite of tools Bruker brings to your metabolomic project including hardware, software, and standardized solutions will be outlined. Furthermore, novel tools embedded within the MetaboScape MS software will be presented. By making use of selected fragmentation rules and by enabling visual investigation of retention time and Collisional Cross Section consistency within lipid groups, automatic identification can be used to simplify lipid annotation workflows and provide confident annotation within Bruker’s MetaboScape software package.