A New Method for Simulating Randomly Oriented Powder Spectra in Magnetic Resonance: TheSydneyOperaHouse(SOPHE) Method
✍ Scribed by DEMING WANG; GRAEME R. HANSON
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 161 KB
- Volume
- 117
- Category
- Article
- ISSN
- 1064-1858
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✦ Synopsis
The main battle to combat in computer reconstruction of method for computer reconstruction of randomly oriented powder randomly oriented powder spectra is anisotropy. If a system spectra in magnetic resonance is presented. This method features has a high degree of anisotropy, as often found in orthorhoma new way of partitioning the unit sphere in conjunction with bic or lower symmetries, the randomly oriented powder specglobal cubic spline interpolation and local linear interpolation. trum must be reconstructed from a very large number of This allows randomly oriented powder spectra of high quality to single-crystal spectra. Otherwise, the simulated spectrum be produced in significantly shorter times. This new method is shows considerable ripples, computer noise. For example, a especially efficient in simulating powder spectra of spin systems rhombic Mn(II) complex with zero-field splittings comparaof large dimensions. It is a general method and is applicable to ble with the microwave frequency will yield a spectrum all types of randomly oriented powder spectra in magnetic resonance.