SBIR-STTR Award

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

Nuclear Magnetic Resonance (NMR) spectroscopy is a major technique used throughout health-related research in areas such as drug design; the molecular structure of pharmaceuticals, metabolites, proteins, nucleic acids; and in vivo NMR (MRS) and imaging (MRI). The complete understanding of the complex pulse sequences that comprise NMR methods is beyond the expertise of most application scientists who simply want to use NMR as a tool. But at present, these methods must be optimized by the user and this lack of expertise can lead to poor spectra or the inability to perform some methods. We will apply the results of current and proposed research concerning adiabatic radiofrequency pulses, which have unique properties in terms of optimal sensitivity, efficiency and ease of calibration. By replacing conventional radiofrequency pulses with adiabatic pulses, automated packages of pulse sequences will be developed by Adiabatics Inc. These technological products will enable the user to choose an appropriate NMR method that is then performed automatically under optimal conditions without any further effort. In Phase II we will produce automated packages for organic and protein chemistry. These products will be updated in Phase III and additional automated packages, e.g. for MRS, will be developed. PROPOSED COMMERCIAL APPLICATION: The current market for high resolution NMR instrumentation (excludes MRI) is $300m p.a. and users, who number in the tens of thousands, range from clinical scientists and biologists to biochemists and organic and industrial chemists working in universities and industry. Our automated packages of NMR methods will be licensed to the manufacturers of NMR spectrometers and sold to individual NMR laboratories