Koradi R, Billeter M, Engeli M, Güntert P, Wüthrich K
Institut für Molekularbiologie und Biophysik, Eidgenössische Technische Hochschule-Hönggerberg, Zürich, CH-8093, Switzerland.
J Magn Reson. 1998 Dec;135(2):288-97. doi: 10.1006/jmre.1998.1570.
A new approach for automated peak picking of multidimensional protein NMR spectra with strong overlap is introduced, which makes use of the program AUTOPSY (automated peak picking for NMR spectroscopy). The main elements of this program are a novel function for local noise level calculation, the use of symmetry considerations, and the use of lineshapes extracted from well-separated peaks for resolving groups of strongly overlapping peaks. The algorithm generates peak lists with precise chemical shift and integral intensities, and a reliability measure for the recognition of each peak. The results of automated peak picking of NOESY spectra with AUTOPSY were tested in combination with the combined automated NOESY cross peak assignment and structure calculation routine NOAH implemented in the program DYANA. The quality of the resulting structures was found to be comparable with those from corresponding data obtained with manual peak picking.
介绍了一种用于具有强重叠的多维蛋白质核磁共振谱自动峰挑选的新方法，该方法利用了程序AUTOPSY（核磁共振光谱自动峰挑选）。该程序的主要元素包括用于局部噪声水平计算的新功能、对称性考虑的应用以及从分离良好的峰中提取的线形用于解析强重叠峰组。该算法生成具有精确化学位移和积分强度的峰列表，以及每个峰识别的可靠性度量。使用程序DYANA中实现的组合自动NOESY交叉峰归属和结构计算程序NOAH，测试了使用AUTOPSY对NOESY谱进行自动峰挑选的结果。发现所得结构的质量与手动峰挑选获得的相应数据的结构质量相当。
