Interactive multidimensional NMR spectrum simulation.
Item
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Title
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Interactive multidimensional NMR spectrum simulation.
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Identifier
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AAI9218228
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identifier
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9218228
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Creator
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Chen, Wenqiao.
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Contributor
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Adviser: Lou Massa
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Date
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1992
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Language
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English
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Publisher
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City University of New York.
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Subject
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Chemistry, Physical | Chemistry, General | Computer Science
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Abstract
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A new algorithm for nmr spectrum simulation has been developed. It is based on the fact that when the Hamiltonian operator of the spin system is represented in a special form of matrix by the direct product method, the Hamiltonian matrix can be diagonalized easily, and the eigenvalues and eigenvectors can be obtained efficiently through a group of recursive formulae. Preliminary results show that the new algorithm, when implemented on a microvax/vms machine, is able to simulate spectra of larger spin coupling networks (up to 16 spins) than can be done by currently available programs, such as LAOCN5. Further, since the Single Spin Single Quantum Transitions (SSSQT) carry a major portion of the structural information, and represent the majority of the total observable coherences, the simulation process can therefore be speeded up substantially, if SSSQT are taken as an approximation of the whole spectrum. This approximation makes a real time response to modifications of chemical shift and J coupling parameters for coupling networks of many more than 5 {dollar}\sim{dollar} 6 spins (I = 1/2) possible, allowing direct interactive comparison of experimental and simulated spectra.;Finally, a 3D spectrum simulation program is developed and implemented on an Evans & Sutherland PS-390 graphics station. Its application for interactive spectrum assignment and for the conformational investigation of biological macromolecules is discussed.
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Type
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dissertation
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Source
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PQT Legacy CUNY.xlsx
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degree
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Ph.D.
