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The basis set was made with MR experiment simulation software (GAMMA, Radiology, Duke University Medical Center, Durham, NC) and provided by Dr.Steven Provencher [ 17] and was calibrated with MRS phantom solution (18-cm-diameter MRS HDsphere, model 2152220; General Electric, Milwaukee, WI) using our MR system.
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Since a single image had not been covering the spatial extent of the entire study area, two scenes of images were used to mosaic on a band-by-band basis and sub-setting was made.
The 6 31G** basis set was used.
The 6-31G** baset set was used.
The DZP (siesta) basis set was used.
The DZP basis set was used.
Kinetic Energy cutoff for the plane-wave basis set were set to 400 eV.
An example of a basis set is the familiar set of sinusoids at all frequencies.
Building on previous accurate Hartree Fock calculations with Slater orbital basis set expansions, in which extensive use was made of Fourier transform methods, it is advocated to use a mixed Slater-orbital/plane-wave basis.
Further confirmation was made on the basis of mass analysis.
Assessment was made on the basis of complete cases.
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