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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 |