NMR Processing and Simulation核磁共振处理与仿真.pptVIP

NMR Processing and Simulation Processing 1D spectra Data processing involves application of a window function (e.g. Exponential Multiplication) followed by FT (Fourier transformation). Resolution enhancement may be applied by setting the LB parameter to a negative value. For example, if the spectrum has peaks with a natural linewidth of 1 Hz., and the FID is gone 1/3 of the way into the acquisition time, then set LB to –.1 and GF to 0.33. Set the Window function to Lorentz to Gauss TRAF function provides resolution enhancement. This function uses the LB parameter to calculate T2. For routine organic samples in CDCl3, a value of 0.04 to .06 Hz seems to work well. A larger value will provide more enhancement, but a poorer signal to noise ratio. TRAFS function is a modification of the function which optimizes both the resolution and signal to noise ratio Simulation of complex spectra SpinWorks Spin System ? Edit Chemical Shifts… a single nucleus would be entered as 1 and a methyl group would be 3. A symmetric pair (AA′) would be entered as 2*1 symbolic label (like CH3, Para, ...) species identifier The spin of the nucleus. Spin ? is default chemical shift in Hz Edit Scalar (J) Couplings... Edit Dipolar (D) Couplings… SpinWorks uses the NUMARIT algorithm as described in: J. S. Martin and A. R. Quirt, J. Magn. Reson. 5, 318 (1971) Example ABX Edit Chemical Shifts… Group 1: 1 (number of spins), A (label), H (species), 1000 (chemical shift). Group 2: 1 (number of spins), B (label), H (species), 1010 (chemical shift). Group 3: 1 (number of spins), X (label), H (species), 3000 (chemical shift). Spin values at ?. Edit Scalar (J) Couplings… :–12 for J(A,B), 2 for J(A,X) and 10 for J(B,X) Example ABX Simulation menu select Run NUMMRIT Simulation In X region, coupling do not quite match input J (second order spectra can only be calculate) In coupling menu, set J(AX) = 0, Simulate again : X is still a dd. Note combination lines that indicate second order spectra In shift m