Automated projection spectroscopy (APSY)
Automated projection spectroscopy (APSY)
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DOI：
10.1073/pnas.0504818102
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发表时间：
2005-08-02
影响因子：
11.1
通讯作者：
Wider, G
中科院分区：
文献类型：
--
作者：
Hiller, S;Fiorito, F;Wider, G
本文提出了一种自动投影光谱（APSY）方法，用于记录N维（N ≥ 3）NMR实验中由操作员选择的投影角下的j个投影的离散集合，并自动识别相关交叉峰。APSY的结果是从j个实验记录的低维投影的几何分析中完全自动生成N维NMR谱的完整或几乎完整的峰列表。在APSY的当前实现中，通过使用为投影重建光谱学开发的技术来记录N维光谱的二维投影[Kupce，E. & Freeman，R.等人（2004）J. Am. 126，6429-6440]。所有的投影都是用现有的自动化程序ATNOS进行峰值拾取的。先前未描述的算法GAPRO（投影的几何分析）使用向量代数来识别由N维频谱中的相同共振引起的不同投影中的峰的子组，并且从这些子组计算N维频率空间中的峰位置。因此，对于在N个维度中的至少一个维度上不与其他峰重叠的所有交叉峰，可以实现不受环境影响的识别。由于在多个投影中对应峰的位置之间的相关性，不相关的噪声被有效地抑制，因此APSY应该相当广泛地适用于在N维光谱空间中具有固有低峰密度的生物大分子的相关光谱。
This work presents the automated projection spectroscopy (APSY) method for the recording of discrete sets of j projections from N-dimensional (N >= 3) NMR experiments at operator-selected projection angles and automatic identification of the correlation cross peaks. The result from APSY is the fully automated generation of the complete or nearly complete peak list for the N-dimensional NMR spectrum from a geometric analysis of the j experimentally recorded, low-dimensional projections. In the present implementation of APSY, two-dimensional projections of the N-dimensional spectrum are recorded by using techniques developed for projection-reconstruction spectroscopy [Kupce, E. & Freeman, R. (2004) J. Am. Chem. Soc. 126, 6429-6440]. All projections are peak-picked with the available automated routine ATNOS. The previously undescribed algorithm GAPRO (geometric analysis of projections) uses vector algebra to identify subgroups of peaks in different projections that arise from the same resonance in the N-dimensional spectrum, and from these subgroups it calculates the peak positions in the N-dimensional frequency space. Unambiguous identification thus can be achieved for all cross peaks that are not overlapped with other peaks in at least one of the N dimensions. Because of the correlation between the positions of corresponding peaks in multiple projections, uncorrelated noise is efficiently suppressed, so that APSY should be quite widely applicable for correlation spectra of biological macromolecules, which have intrinsically low peak density in the N-dimensional spectral space.