Toward a computer assisted analysis of NOESY spectra: a multivariate data analysis of an RNA NOESY spectrum.
Toward a computer assisted analysis of NOESY spectra: a multivariate data analysis of an RNA NOESY spectrum.
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对 NOESY 谱进行计算机辅助分析：RNA NOESY 谱的多变量数据分析。
DOI：
10.1080/07391102.1989.10506541
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发表时间：
1989
影响因子：
4.4
通讯作者：
Borer,PN
中科院分区：
文献类型：
--
作者：
Grahn,H;Edlund,U;vandenHoogen,YT;Altona,C;Delaglio,F;Roggenbuck,MW;Borer,PN
本文以RNA八聚体双链体的1H-NOESY谱的一部分为例，探讨了主成分分析和偏最小二乘判别法用于模式识别的可能性。在这种情况下，发现所述方法可以：（i）将含有信号的切片与仅含有噪声的切片区分开，（ii）定位含有重叠信号的切片，以及（iii）在某些情况下分离具有独特方面的切片，例如来自末端核苷酸、重叠信号、含有嘌呤-H8、嘧啶-H6和腺嘌呤-H2的切片的那些切片。这些特性可以很容易地包括在自动化光谱分析的方案中。这里描述的公式不能区分RNA NOESY光谱中共振自动顺序分配所需的模式。
A multivariate data-representation of a portion of the1H-NOESY spectrum of an RNA octamer duplex was used to explore the possibility of using Principal Component Analysis and Partial Least Squares Discrimination for pattern recognition. In this case, it is found that the methods can: (i) distinguish slices containing signal from those containing only noise, (ii) locate slices containing overlapping signals, and (iii) in some cases to segregate slices with unique aspects such as those from terminal nucleotides, overlapping signals, purine-H8, pyrimidine-H6 and adenine-H2 containing slices. These properties can easily be included in a scheme to automate spectral analysis. The formulation described here does not distinguish patterns needed to automate sequential assignment of resonances in NOESY spectra of RNA.