Brown J W, Huestis W H
Department of Chemistry, Stanford University, CA 94305-5080.
J Biomol NMR. 1994 Sep;4(5):645-52. doi: 10.1007/BF00404275.
Determining the volumes of peaks in 2D NMR spectra can be prohibitively difficult in cases of overlapping, broad lines. Deconvolution and parameter estimation can be attempted on either the time-domain or the frequency-domain data. We present a method of estimating spectral parameters from frequency-domain data, using a combination of Lorentzian and Gaussian lineshapes for reference lines. This approach combines a previously published method of projecting the data on a linear space spanned by reference lines with a nonlinear least-squares fitting algorithm. Comparison of this method with other published methods of frequency-domain deconvolution shows that it is both more precise and more accurate when estimating 2D volumes.
在二维核磁共振谱中，当谱峰重叠且谱线较宽时，确定峰的体积可能极其困难。可以尝试对时域或频域数据进行去卷积和参数估计。我们提出了一种从频域数据估计光谱参数的方法，使用洛伦兹和高斯线形的组合作为参考线。这种方法将先前发表的一种将数据投影到由参考线所跨越的线性空间的方法与非线性最小二乘拟合算法相结合。将该方法与其他已发表的频域去卷积方法进行比较表明，在估计二维体积时，它既更精确又更准确。
