Locating Carbon Bonds from INADEQUATE Spectra using Continuous Optimization Methods and Non-Uniform K-Space Sampling

Abstract

<p>The 2-D INADEQUATE experiment is a useful experiment for determining carbon structures of organic molecules known for having low signal-to-noise ratios. A non-linear optimization method for solving low-signal spectra resulting from this experiment is introduced to compensate. The method relies on the peak locations defined by the INADEQUATE experiment to create boxes around these areas and measure the signal in each. By measuring pairs of these boxes and applying penalty functions that represent a priori information, we are able to quickly and reliably solve spectra with an acquisition time under a quarter of that required by traditional methods. Examples are shown using the spectrum of sucrose. The concept of a non-uniform Fourier transform and its potential advantages are introduced. The possible application of this type of transform to the INADEQUATE experiment and the previously explained optimization program is detailed.</p>