The time it takes to move from the collection of NMR metabolomics data to metabolite identification vastly slows down drug discovery and disease diagnostics research. The long-term goal of this project is to generate an extensive database of reference NMR spectra in order to bridge the gap between the collection and analysis of data. It is our hypothesis that the NMR reference database combined with our MVAPACK analysis software will allow for the automated identification of metabolites in complex, heterogeneous solutions. The goals of this project will be accomplished using proton nuclear magnetic resonance (1H NMR) spectroscopy analysis, which provides repeatable and reliable information regarding compound structure. The chemical shift sensitivity of metabolite functional groups will be characterized by collecting a series of one-dimensional 1H NMR spectra of common metabolites over a range of sample pH and temperature. These experiments will provide an accurate measure of chemical shift uncertainty on a per resonance (functional group) level. Multiple reference 1H NMR spectra with the newly obtained chemical shift uncertainty will be matched to an NMR spectrum of a complex mixture to determine which metabolites are present. 1H NMR data for this project will be organized with information regarding the metabolite’s name, functional groups, chemical shift (ppm) values, and experimental conditions such as pH and temperature. A Bruker AVANCE III-HD 700 MHz spectrometer will be used to obtain the first set of reference NMR spectra for the 20 common amino acids. The next phase of the project will expand the NMR data collection to a wide variety of metabolites commonly detected in human biofluids or cell lysates. The initial metabolite collection consisting of these few metabolites will be the important foundation for the planned NMR reference database that can then be built upon and aid in the future of metabolomics research.

Semi-automated identification of metabolites to aid in drug discovery and disease diagnostics

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.