TY - JOUR
T1 - Toward a computer assisted analysis of noesy spectra
T2 - A multivariate data analysis of an rna noesy spectrum
AU - Grahn, Hans
AU - Edlund, Ulf
AU - Van Den Hoogen, Yvon Th
AU - Altona, Comelis
AU - Delaglio, Frank
AU - Roggenbuck, Mark W.
AU - Borer, Philip N.
N1 - Funding Information:
The authors gratefully acknowledge Paul Geladi (University ofUmea) for helpful discussions about the PLS programming. M.W. Roggenbuck acknowleges an NSF Graduate Fellowship. This research was supported in part by the National Institutes of Health (G M32691, G M35069 and RRO 1317), the Swedish Natural Science Research Council (HG and UE) and the Swiss National Science Foundation (Grant to Prof. G. Bodenhausen).
PY - 1989/6
Y1 - 1989/6
N2 - 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.
AB - 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.
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U2 - 10.1080/07391102.1989.10506541
DO - 10.1080/07391102.1989.10506541
M3 - Article
C2 - 2479394
AN - SCOPUS:0024674937
SN - 0739-1102
VL - 6
SP - 1135
EP - 1150
JO - Journal of Biomolecular Structure and Dynamics
JF - Journal of Biomolecular Structure and Dynamics
IS - 6
ER -