Spectroscopic Techniques to Solve the Identification of Unknown Compounds in Body Fluids
17 Jul 2019

Session 1
10:00 CEST/ 09:00 BST/ 04:00 EDT/ 01:00 PDT

Session 2
17:00 CEST/16:00 BST/ 11:00 EDT/ 08:00 PDT

In this SelectScience webinar, Professor Elaine Holmes, Head of the Division of Computational and Systems Medicine at Imperial College London, UK, and Professor of Computational Medicine at Murdoch University in Perth, Australia, and Dr. Markus Godejohann, senior application scientist at Bruker BioSpin, will discuss:

  • How to use a combination of statistical and spectroscopic techniques to identify unknowns in body fluids
  • How to isolate unknowns with chromatographic techniques including a brief description of the hardware required
  • How to elucidate the structure of unknowns from spectroscopic data


During the webinar, the speakers will explore the following applications:

Application of statistical spectroscopy in metabolite identification: A tool for clinical and nutritional studies

Metabolic profiling of biological samples provides a molecular window on multiple disease and physiological processes and is increasingly used in the characterization of multiple pathologies and therapeutic interventions including nutritional management. A major bottleneck in defining the metabolic consequences of biological processes is the lack of automated annotation and standardized methods for structure elucidation of candidate biomarkers. In this webinar, we draw together multiple methods to describe:

  • A robust integrated protocol for identification of molecular species derived from nuclear magnetic resonance (NMR) spectroscopy-based metabolic phenotyping studies.
  • A statistical pipeline that is efficient, cost-effective and offers increased chemical space coverage of the metabolome resulting in faster and more accurate assignment of NMR-generated biomarkers arising from metabolic phenotyping studies.


Application of hyphenated techniques to identify or elucidate the structures of unknowns in body fluids

The evaluation of spectroscopic data obtained from body fluids often points to signals of compounds which cannot be identified readily, e.g. by comparison to spectra in libraries or databases. If the signal belongs to a potential biomarker, it is of fundamental importance to solve the identity of this compound. In the webinar, Dr. Godejohann will discuss:

  • The use of statistical hetero correlation spectroscopy (SHY) to correlate molecular mass information to signals in the NMR spectrum of the sample of interest.
  • The chromatographic isolation and structure elucidation after acquiring NMR data.

Who should attend:
This webinar will interest scientists involved in the isolation, identification and structure elucidation of unknowns in body fluids. It is also relevant for academics and scientists working in the field of fast natural product de-replication and structure elucidation of unknowns.

Certificate of Attendance
All webinar participants can request a certificate of attendance, and a learning outcomes summary document for continuing education purposes.

Bruker BioSpin