Session WOD. There are 2 abstracts in this session.

Session: Tutorial Session, time: 4:00-4:50
Ab initio Chemical Shift Prediction: Getting the Right Results for the Right Reason
Gregory Beran
University of California, Riverside, Riverside, CA
First-principles computational chemical shift prediction complements experiment by facilitating interpretation of nuclear magnetic resonance (NMR) spectra and structure determination. Modern quantum chemistry software packages make it easy to run chemical shift calculations, but obtaining meaningful results from those packages is not always straightforward. This tutorial will focus on the important decisions researchers make when modeling chemical shifts and discuss strategies for obtaining results that are well-converged and chemically meaningful. Examples will include modeling molecules, organic crystals, and biological systems, with practical strategies for choosing density functionals, basis sets, chemical model systems, and chemical shift referencing. Both well-established techniques and recent advances in fragment methods will be addressed.

Session: Tutorial Session, time: 5:30-6:00
Non-Uniform Sampling for Multidimensional NMR: a Tutorial
David Rovnyak2; Frank Delaglio1
1NIST IBBR, Rockville, MD; 2Bucknell University, Lewisburg, 0
Non-Uniform Sampling (NUS) is now a well-known approach to multidimensional NMR that seeks to improve spectral quality achievable with a given amount of measurement time by skipping some subset of the data that would be acquired in a conventional measurement. NUS requires alternatives to Fourier transform reconstruction, and many such methods are available. The reconstruction methods employed to interpolate and extrapolate NUS data can also be applied to conventional data as an alternative to Linear Prediction extrapolation. There also variations of NUS, which subsample between real or imaginary components, or which vary the number of scans recorded.

In this tutorial, we review the fundamentals of NUS and NUS reconstruction, and outline what can and can’t be gained when using NUS.