High resolution Nuclear Magnetic Resonance is a powerful tool for molecular structure and composition determination. Recent advances have led to a family of complex NMR methods of which the complete understanding by application scientists is often beyond the scope of their expertise. Since these NMR experiments must be individually optimized, insufficient NMR experience may lead to detrimental results or to an inability to perform certain experiments. The proposal is to develop user friendly software packages of pulse sequences that will enable even the most inexperienced user to perform advanced experiments. The long-term goal is to provide software that designs the best experiment for a certain problem and then automatically performs the optimized experiment. Previously, complete NMR automation was not feasible, since the operator must always empirically calibrate radio-frequency pulses to obtain the correct excitation flip angles in the experiment. This problem was eliminated by using a new type of rf pulses, B1-insensitive rotation (BIR) pulses, as recently developed by the author. He has implemented these pulses in one of the most-used NMR sequences (fHSQC) and shown that maximum sensitivity is retained without the need for pulse adjustment. Thus automation is now feasible, and the aim of the proposal is to completely automate the sequence into a user-friendly product on equipment of one manufacturer, and to show the automation on various spectrometers of this manufacturer. In phase II, the software will be commercialized.
