Derbyshire W, Van Den Bosch M, Van Dusschoten D, MacNaughtan W, Farhat I A, Hemminga M A, Mitchell J R
Division of Food Sciences, School of Biological Sciences, University of Nottingham, Sutton Bonington Campus, Loughborough, LEICS, LE12 5RD, UK.
J Magn Reson. 2004 Jun;168(2):278-83. doi: 10.1016/j.jmr.2004.03.013.
A series of mathematical functions has been used to fit the proton free-induction decays (FIDs) of concentrated carbohydrate-water samples. For the solid protons, these functions included a sinc function, as well as the Fourier transforms of single and multiple Pake functions multiplied by a Gaussian broadening. The NMR signal from the mobile protons is described by an exponential function. It is found that in most cases the sinc function gives a satisfactory result and provides valuable information about the second moment M(2) and the ratio of solid to mobile protons (f(s) / f(m)). A good indication for using the sinc function is the presence of a beat in the FID. For high temperatures this approach breaks down, and a biexponential fit is more appropriate. If a clear dipolar splitting is observable in the NMR spectra, the Pake function (or a multiple Pake fit) should be used. In this case information about M(2) and f(s) / f(m) can also be obtained.
已使用一系列数学函数来拟合浓缩碳水化合物 - 水样品的质子自由感应衰减(FID)。对于固态质子,这些函数包括一个 sinc 函数,以及乘以高斯展宽的单重和多重帕克函数的傅里叶变换。来自流动质子的 NMR 信号由指数函数描述。结果发现,在大多数情况下,sinc 函数给出了令人满意的结果,并提供了有关二阶矩 M(2) 以及固态质子与流动质子之比(f(s) / f(m))的有价值信息。使用 sinc 函数的一个良好指示是 FID 中存在拍频。对于高温,这种方法失效,双指数拟合更合适。如果在 NMR 光谱中可观察到明显的偶极分裂,则应使用帕克函数(或多重帕克拟合)。在这种情况下,也可以获得有关 M(2) 和 f(s) / f(m) 的信息。