Parameter estimation of multidimensional NMR signals based on high-resolution subband analysis of 2D NMR projections

摘要

NMR spectroscopy is a powerful technique used in protein research for comprehensive functional characterizations, e.g. structure determination at atomic resolution. Due to the molecular size (typicallyGt1000 atoms), protein NMR spectra contain a large number of signal frequencies. Resolving these requires high-dimensional spectroscopy. However, when the number of frequency exceeds three, conventional approaches start to demand unrealistic long experiment time, and the data analysis becomes challenging. In this paper we explore a combination of novel methods: Data from 5D NMR experiments are recorded as a series of 2D projections, which are then subjected to 2D subband filters and 2D LS-ESPRIT for estimation of signal parameters. Based on the relations established between 5D NMR signals and their 2D counterparts, projection spectroscopy allows to extract highly similar information as what would be found in conventional 5D NMR experiments; however, while the latter would require months of experiment time, the recording of all necessary projections can be accomplished within 1-2 days. Preliminary results show the efficiency of the method with respect to accuracy and resolution of the parameter estimates as compared with conventional methods.