Improving your Confidence; How Highly Reproducible NMR & Highly Confident 4D-MS Annotations Can Advance Your Metabolomics Research

This webinar took place on September 16, 2020

Webinar Overview

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.


Amy Freund Ph.D.

Senior Applications Scientist II / Applications Development Product Manager Bruker BioSpin

Dr. Amy Freund has been an applications scientist with Bruker for over 20 years. Her work focuses on the utilization of high-throughput NMR in the fields of metabolomics, screening and drug discovery. Areas of expertise include quantitative NMR, decoupling techniques, cryoprobe technology, small volume NMR, and semi-solid HR-MAS NMR. Complimenting her work training and assisting customers, Dr. Freund is product manager for AssureSST and AutoCalibrate, software tools for instrument performance monitoring and calibration, respectively. For these projects, she takes insight gathered from her interactions with colleagues and customers; conversations, troubleshooting and training to spot bottlenecks in workflows and develop tools to streamline/automate instrument maintenance.

Dr. Eduardo Nascimento

Field Application Scientist – AIC (Applied, Industrial & Clinical MR Market Division)

Eduardo Nascimento holds a doctoral degree in Chemistry with experience in NMR-based metabolomics of biofluids and food. As a Research Associate worked on the development of analytical methods for red meat and beer analysis using HPLC-SPE-NMR and matrix-assisted DOSY. In 2013 joined Bruker do Brazil as an Application Engineer responsible for NMR installation, training, and customer support. Since 2016, he is working as a Field Application Scientist in charge of pre and post-sales activities focused on TD-NMR and Screener systems (FoodScreener and IVDr) at Bruker BioSpin in the United States.

Dr. Sven Meyer

Senior Scientist · Solutions Development OMICs Business Area Life Science Mass Spectrometry Bruker Daltonik GmbH

Sven Meyer holds a doctoral degree in chemistry with a strong background in structural elucidation of novel natural products based on NMR and Mass Spectrometry. He has been an applications scientist with Bruker for over 10 years, with a focus on lipids and other small molecules. Dr. Meyer´s main field is the development of 4D-Metabolomics and -Lipidomics applications based on the timsTOF platform in combination with MetaboScape Software. To keep close contact to the community of timsTOF users, he is also actively supporting customers and collaboration partners in their research.


For Research Use Only. Not for use in clinical diagnostic procedures.