CommunicationUse of continuous optimization methods to find carbon links in 2D INADEQUATE spectra

The 2-D INADEQUATE experiment is a useful experiment for determining carbon structures of organic molecules, which is 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 approximately a quarter of that required by traditional methods. Examples are shown using the spectrum of sucrose.

An example of our results by showing an expanded section of a spectrum before(left) and after(right) application of our optimization.43Highlights► INADEQUATE experiment has problems; high noise and long experiment times. ► We construct a mathematical model for solving high-noise spectra. ► The model is implemented in MATLAB and tested on sucrose spectra. ► We see a speed reduction of four times compared to traditional methods.