Smith Albert A
Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093, Zurich, Switzerland.
J Biomol NMR. 2017 Feb;67(2):77-94. doi: 10.1007/s10858-016-0085-2. Epub 2017 Feb 3.
Software for fitting of NMR spectra in MATLAB is presented. Spectra are fitted in the frequency domain, using Fourier transformed lineshapes, which are derived using the experimental acquisition and processing parameters. This yields more accurate fits compared to common fitting methods that use Lorentzian or Gaussian functions. Furthermore, a very time-efficient algorithm for calculating and fitting spectra has been developed. The software also performs initial peak picking, followed by subsequent fitting and refinement of the peak list, by iteratively adding and removing peaks to improve the overall fit. Estimation of error on fitting parameters is performed using a Monte-Carlo approach. Many fitting options allow the software to be flexible enough for a wide array of applications, while still being straightforward to set up with minimal user input.
介绍了用于在MATLAB中拟合核磁共振谱的软件。谱在频域中进行拟合,使用通过实验采集和处理参数导出的傅里叶变换线形。与使用洛伦兹或高斯函数的常见拟合方法相比,这能产生更精确的拟合。此外,还开发了一种计算和拟合谱的非常高效的算法。该软件还执行初始峰检测,然后通过迭代添加和移除峰来对峰列表进行后续拟合和细化,以改善整体拟合。使用蒙特卡罗方法对拟合参数进行误差估计。许多拟合选项使该软件足够灵活,可适用于广泛的应用,同时仍易于设置,只需最少的用户输入。