Session WOE. There are 4 abstracts in this session.

Session: METABOLOMICS 2, time: 10:45 - 11:00 am

19 F‑1H couplings arising due to Spatial Proximity: Is It Truly Hydrogen Bond Mediated?

Surbhi Tiwari; Neeru Arya; Dhanishta Poshetti; N. Suryaprakash
Indian Institute of Science, Bangalore, India

A series of N-bezoylanthranilide derivatives have been synthesized and investigated by the number of sophisticated one- and two- dimensional NMR experimental techniques to ascertain the presence of weak molecular interactions, if any, leading to the stable conformations of the molecules. In the fluorine substituted derivative, the strong correlation between 19F and 1H spins in the 19F-1H HOESY experiment although conforms their spatial proximity and yields a doublet with interaction strength of 6.1 Hz, it does not establish the existence of intramolecular hydrogen bond (HB). The NMR findings are unequivocally established by XRD studies.

Session: METABOLOMICS 2, time: 11:15 - 11:30 am

Integration of Digital Microfluidics and NMR for In-Vivo Stress Response Monitoring in Daphnia magna

Amy Jenne1; Sebastian von der Ecken2; Vincent Moxley-Paquette1; Ian Swyer2; Ronald Soong1; Monica Bastawrous1; Falko Busse3; Wolfgang Bermel3; Daniel Schmidig4; Till Kuehn4; Rainer Kuemmerle4; Danijela Al Adwan-Stojilkovic4; Stephan Graf4; Thomas Frei4; Martine Monette5; Henry J. Stronks5; Aaron Wheeler2; Andre J Simpson1
1University of Toronto, Scarborough, Canada; 2University of Toronto, Toronto, Canada; 3Bruker BioSpin, Rheinstetten, N/A; 4Bruker Biospin AG (Switzerland), Fällanden, Switzerland; 5Bruker BioSpin Canada, Milton, ON

In-vivo NMR can provide unprecedented insight into real-time responses of organisms to contaminants. However, traditional NMR studies require a multitude of organisms and large contaminant sample reservoirs making the study of expensive contaminants or precious samples challenging. To improve in-vivo exposures studies, new methodology is introduced here that integrates digital microfluidics (DMF) with in-vivo NMR spectroscopy. Double-tuned microstrip sensors are integrated into the DMF platform to allow 1H-13C HMQC-based metabolite monitoring. The DMF-NMR system allows for Daphnia magna to be kept alive inside the spectrometer by continually supplying the sample well with new oxygenated water. This is the first demonstration of in-vivo NMR of a single Daphnid and paves the way towards a future automated environmental exposure and response platform.

Session: METABOLOMICS 2, time: 11:30 - 11:45 am

NMR chemometrics as quality control tool in ethanomedicine

Aruna Singh; Dushyant Kumar; Rama Jayasundar
Dept. of NMR, AIIMS, New Delhi, India

With increasing adverse effects of and resistance to synthetic drugs, there is growing interest in traditional plant-based medicines. However, quality control these of traditional formulations remains a challenge. In this study, proton NMR spectroscopy is used to evaluate the intra- and inter-manufacturer variabilities of traditional medicines. Three herbal tablets from three different manufacturers were studied. While NMR spectra (acquired at 700 MHz) showed intra-manufacturer uniformity, inter-manufacturer differences were also observed. NMR could be developed as a quick and easy quality control tool for complex traditional formulations.

Session: METABOLOMICS 2, time: 11:45 - 12:00

Mixture analysis in Viscous solvents by NMR spin Diffusion spectroscopY: ViscY

Francois Pedinielli; Jean-Marc Nuzillard; Pedro Lameiras
Université de Reims Champagne-Ardenne, Reims, France

The viscous sulfolane/water and sulfolane/DMSO-d6 binary NMR solvents are reported for the first time for the individualization of mixture components by spin diffusion, when molecular tumbling in solution is slow, making longitudinal cross-relaxation magnetization exchange highly efficient. All 1H nuclei resonances within the same molecule tend then to correlate in a 2D NOESY spectrum, opening the way to mixture analysis. We offer a new way to analyse mixtures by considering 31P nuclei as chemical shift markers. We report the individualization of four polar dipeptides and of four non-polar phosphorus-containing compounds respectively dissolved in sulfolane/water and sulfolane/DMSO-d6 by means of homonuclear selective 1D and 2D 1H experiments and a heteronuclear 2D 1H-31P HSQC-NOESY experiment by taking advantage from spin diffusion.