th  - 1988 - 51st ENC Conference

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MULTIVARIATE TECHNIQUES FOR ENHANCEMENT
OF TWO DIMENSIONAL NMR SPECTRA
Hans Grahn, Frank Delaglio °, Mark W. Roggenbuck and George C. Levy
NMR and Data Processing Laboratory, NIH Resource and CASE Center,
Syracuse University, Syracuse 13244-1200.
By using multivariate representations of 2D NMR spectra, we show that systematic noise
such as tl and t2 ridges can be modeled by a Principal Component Analysis (PCA) method.
Later these noise models can be subtracted from the original data without distorting the
spectral features.
In addition, PCA can generate reconstructions of 2D spectra, which are solely based on the
systematic information from the data, and thus exclude random noise. Special data
transformations can be applied in conjunction with PCA in order to emphasize or reduce
specific features; this approach is employed in a diagonal suppression scheme for 2D NOE
spectra. All of these methods can be combined to optimize data in preparation for
automated, multivariate-based spectral analysis procedures, which benefit greatly from such
improvements.
- - NIH RESOURCE FOR MULTI-NUCLEI NMR AND DATA PROCESSING
I AT SYRACUSE UNIVERSITY: Gregory J. Heffron*, Andrew
95 ] S. Lipton, Karl D. Bishop, Steven R. Laplante, Philip
N. Borer and George C. Levy, syracuse university,
Bowne Hall, Syracuse, New York 13244-1200
The NIH Resource at Syracuse University combines research and
services in high sensitivity multi-nuclear nmr spectroscopy with
advanced spectroscopic and other data processing capabilities.
Emphasis is placed upon biological nmr and innovative processing
methods. Instrumentation includes a General Electric GNS00 11.7
Tesla multi-nuclear nmr spectrometer, a Bruker WM360 8.5 Tesla
multi-nuclear nmr spectrometer, and a Cryomagnet Systems 5.8 Tesla
multi-nuclear nmr spectrometer. Data processing facilities include
five Sun-based SpecStations and a Stellar Graphics Supercomputer
(May) networked with all of the spectrometers. Additionally, the
Resource network is connected via Telnet and ftp to campus and
worldwide networks, including several very powerful computers in
S.U.'s Northeast Parallel Architectures Center.
The "Syracuse concept" of nmr and computer networking will be
presented with recent examples and tests of 2-dimensional maximum
entropy Fourier spectral deconvolution processing on RNA and DNA
data sets. These methods introduce few distortions and greatly
clarify presentation of data. Users are welcome and inquiries may
be directed to Gregory Heffron.
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