|
573. Constrained Iterative Spectral Deconvolutions with
Applications in NMR Spectroscopy
by Feng Ni and H. A. Scheraga, Department of Chemistry,
Cornell University, Ithaca, New York 14853
This program was written to solve a class of linear
equations of the following form:
A x = y
where x represents the unknown vector and y represents
the known experimental data.
A main program, DRIVER, was written for applications in
line-shape deconvolution in two-dimensional NMR
spectroscopy. DRIVER takes binary data, which can be
created using the Spec-Station software NMR2 (NMRi,
Syracuse, New York). DRIVER creates a deconvoluted
spectrum in the NMR2 data format, which can be
displayed and analyzed using NMR2. It should be noted
that the spectral matrix should be square and should be
between 128 x 128 to 512 x 512 in size.Due to
truncation errors, the program works better for
spectral segments of smaller sizes (128 x 128).
For more general applications, routines LNMLM or LNMEM
can be called using the setup procedure illustrated in
the main program EXAMPLE. Interested users are advised
to read the papers submitted by the authors to J.
Magnetic Resonance or the excellent description of
maximum entropy image reconstruction of Silling and
Bryan, Monthly Notices of the Royal Astronomical
Society, 211, 111 (1984).
Compilation and linking of the programs can easily be
done using the UNIX utility, MAKE. For other operating
systems, makefiles in each directory should be
consulted to include relevant subroutines from the
library directory (LIB).
The data structure of this program is based on that of
the maximum entropy program from Cambridge University
described in the software manual by Dr. J. Skilling
(1983).
NOTE: QCPE does not distribute the SpecStation
software or the binary test files.
FORTRAN 77 (VAX)
Lines of Code: 3296
| 
