Linnet Troels E, Teilum Kaare
SBiNLab and the Linderstrøm-Lang Centre for Protein Science, Department of Biology, University of Copenhagen, Ole Maaløes Vej 5, 2200, Copenhagen N, Denmark.
J Biomol NMR. 2016 Feb;64(2):165-73. doi: 10.1007/s10858-016-0020-6. Epub 2016 Feb 4.
The use of non-uniform sampling of NMR spectra may give significant reductions in the data acquisition time. For quantitative experiments such as the measurement of spin relaxation rates, non-uniform sampling is however not widely used as inaccuracies in peak intensities may lead to errors in the extracted dynamic parameters. By systematic reducing the coverage of the Nyquist grid of (15)N Carr-Purcell-Meiboom-Gill (CPMG) relaxation dispersion datasets for four different proteins and performing a full data analysis of the resulting non-uniform sampled datasets, we have compared the performance of the multi-dimensional decomposition and iterative re-weighted least-squares algorithms in reconstructing spectra with accurate peak intensities. As long as a single fully sampled spectrum is included in a series of otherwise non-uniform sampled two-dimensional spectra, multi-dimensional decomposition reconstructs the non-uniform sampled spectra with high accuracy. For two of the four analyzed datasets, a coverage of only 20% results in essentially the same results as the fully sampled data. As exemplified by other data, such a low coverage is in general not enough to produce reliable results. We find that a coverage level not compromising the final results can be estimated by recording a single full two-dimensional spectrum and reducing the spectrum quality in silico.
使用核磁共振谱的非均匀采样可以显著减少数据采集时间。然而,对于诸如自旋弛豫率测量等定量实验,非均匀采样并未得到广泛应用,因为峰强度的不准确可能导致提取的动力学参数出现误差。通过系统地减少四种不同蛋白质的(15)N Carr-Purcell-Meiboom-Gill (CPMG)弛豫色散数据集的奈奎斯特网格覆盖范围,并对所得非均匀采样数据集进行全面数据分析,我们比较了多维分解和迭代加权最小二乘算法在重建具有准确峰强度的光谱时的性能。只要在一系列其他非均匀采样的二维光谱中包含一个完全采样的光谱,多维分解就能高精度地重建非均匀采样光谱。对于四个分析数据集中的两个,仅20%的覆盖范围就能得到与完全采样数据基本相同的结果。正如其他数据所表明的,如此低的覆盖范围通常不足以产生可靠的结果。我们发现,通过记录一个完整的二维光谱并在计算机上降低光谱质量,可以估计出不影响最终结果的覆盖水平。