Toward a computer assisted analysis of NOESY spectra: a multivariate data analysis of an RNA NOESY spectrum.

H. Grahn, U. Edlund, Y. T. van den Hoogen, C. Altona, F. Delaglio, M. W. Roggenbuck, P. N. Borer

Research output: Contribution to journalArticle

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Abstract

A multivariate data-representation of a portion of the H-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.

Original languageEnglish (US)
Pages (from-to)1135-1150
Number of pages16
JournalJournal of Biomolecular Structure and Dynamics
Volume6
Issue number6
StatePublished - Jun 1989

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ASJC Scopus subject areas

  • Molecular Biology
  • Structural Biology

Cite this

Grahn, H., Edlund, U., van den Hoogen, Y. T., Altona, C., Delaglio, F., Roggenbuck, M. W., & Borer, P. N. (1989). Toward a computer assisted analysis of NOESY spectra: a multivariate data analysis of an RNA NOESY spectrum. Journal of Biomolecular Structure and Dynamics, 6(6), 1135-1150.