NMR of Oriented Molecules, Computer Programs

Computing Programs

LAOCOONOR: Anisotropic counterpart of the program LAOCOON for ORiented molecules.; (S.Castellano, in "Computer Programs for Chemistry", ed. D.F.DeTar, Benjamin, New York, 1968, vol.1).
UEA: Created in University of East Anglia. LAOCOON type program with magnetic and chemical equivalence factorization. One of the clones - UEANMRLC; (Mol.Phys., 1966, 10, , 437- . Harris R.K., Woodman C.M.); (J.Magn.Reson., 1970, 3, 1, 84-93. Johanneson R.B., Ferretti J.A., Harris R.K. UEAITR: A new computer program for analysis of NMR spectra. Analysis of the proton spectrum of triisopropylphosphine).
LEQUOR: LAOCOON type program with chemical and magnetic EQUivalence factorization for ORiented molecoles based on the composite particle formalism.; (J.Magn.Reson., 1971, 4, 3, 352-357. Diehl P., Kellerhals H., Niederberger W. The structure of toluene as determined by NMR of oriented molecules.)
LACX: LAOCOON type program with Chemical equivalence and X-approximation factorization based on the molecular symmetry. LACXLC - the version with dipolar couplings taken into account; (Diehl P., Kellerhals H., Lustig E. Computer assistance in the analysis of high resolution NMR spectra. in "NMR Basic Principles and Progress", eds. P.Diehl, E.Fluck, and R.Kosfeld, Springer, Berlin, 1972, vol. 6, )
ARCANA: LAOCOON type program, used two formalism: composite particles (as a LEQUOR), and symmetry (as a LACX) factorization.; (J.Chem.Soc.Faraday Trans., p.II, 1985, 81, 4, 603-611. Emsley J.W., Turner D.L., Giroud A.M., Longeri M. Spin-echo and autocorrelation experiments as an aid in the analysis of complex spectra from the liquid-crystalline samples.)
MIMER: LAOCOON type program, including weighting and self-assigning procedure; (Acta Chim.Scand., 1981, A35, 1, 13- . Manscher O., Schaumburg K., Jacobsen J.P.)
PANIC: Parameter Adjustment in NMR by Iterative Calculation. LAOCOON type program with magnetic equivalence and X-approximation factorization and graphical line assignment.; NMR application software for ASPECT 1000/2000/3000 Computers of BRUKER NMR spectrometers.; (Bruker Report, 1979, part 3, 23-25. Vogt J. ASPECT 2000 NMR simulation/iteration PANIC)
CALM: Computer Assisted Line Modelling.; LAOCOON type program with magnetic equivalence and X-approximation factorization and graphical line assignment. Designed for IBM compatible computers (DOS version). Authors: Khlopkov V.N., Kireev E.A., and Shahatuni A.G.; (Russ. NMR News Letters, 1991, 1, 63. PC-AT Program CALM for NMR spectra analysis.)
STREAK: Program for automatic spectral analysis.; (J.Magn.Reson., 1975, 19, 1, 67-82. Diehl P., Sykora S., Vogt J. Automatic analysis of NMR spectra: An alternative approach; Org.Magn.Reson., 1976, 8, 12, 638-642.; Diehl P., Vogt J. Automatic analysis of NMR spectra: practical applications to the spectra of oriented 2,4-dichlorobenzaldehyde and 2-chlorobenzaldehyde.)
MLDC: Program for spectral analysis with different modes: poor LAOCOON type algorithm, self-assignment, peak-top fitting, STREAK type simple integral transforms.; (Magn.Reson.Chem, 1986, 24, , 588- . Laatikainen J.; J.Magn.Reson., 1991, 92, 1, 1-9. Laatikainen J. Automated analysis of NMR spectra.)
DANSOM: (Direct Analysis of Nmr Spectra of Oriented Molecules); Program for automatic spectral analysis (anisotropic version of DAVINS - Direct Analysis of Very Intricate NMR Spectra) n219; (Org.Magn.Reson., 1980, 14, 3, 226-233. Stephenson D.S., Binsch G. Automate analysis of high-resolution NMR spectra. III. The nematic phase spectra of three allyl halides.)
DAISY: The second modification of the program DANSOM by replacement of the routines, which took into acount the full symmetry of the spin system.; (G.Hagele, M.Engelhardt, W.Boenigk. "Simulation und Automatisierte Analyse von Kernresonanzspectren", VCH, Weinheim, 1987); The program DAISY now are commercially available from Bruker
WIN-DAISY: The modification of the program DAISY by automating spiral algoritm.; (J.Fluor.Chem., 1995, 70, 289- . V.N.Zinin, A.V.Ilyasov, U.Weber, G.Hogele, H.Thiele. ); The program WIN-DAISY now are commercially available from Bruker
DAVINX: The most recent modification concerns a general overhead of DAVINS.; The program has an X-Windows graphical user interface.
PERCH: MLDC.; Laatikainen J.
SHAPE: Program for the molecular structure determination from measured direct couplings.; (Mol.Phys., 1971, 20, 1, 139-145. Diehl P., Henrichs P.M., Niederberger W. A study of the molecular structure and of the barrier to methyl rotation in o-chlorotoluene partially oriented in the nematic phase.)
VIBR: Program for direct couplings harmonic VIBRation correction.; From force field and molecular geometry derive normal coordinates, vibrational frequencies (as a test), covariance matrices of quadratic displacements, and vibrationally corrected dipolar couplings.; (J.Magn.Reson., 1979, 36, 1, 53-60 Sykora S., Vogt J., Bosiger H., Diehl P. Vibrational corrections in NMR spectra of oriented molecules.)
STRUCTURE: (Mol.Phys., 1983, 49, 4, 859-863 12 Lounila J., Vaananen T. Application of the extended least squares method. An example within the field of NMR spectroscopy of partially oriented molecules.)
AVIBR: Program for computing the Anharmonic VIBRation corrections.; (Mol.Phys., 1987, 62, 1, 19-31. Lounila J., Wasser R., Diehl P. Effects of anharmonic vibrations on molecular properties.)
MASTER: Program for structure determination, direct couplings harmonic correction and vibration-rotation correlation.; (Magn.Reson.Chem., 1989, 27, 4, 335-339. Wasser R., Kellerhals M., Diehl P. Proton NMR study of partially oriented benzene and chlorobenzene: Determination of the r-alfa structure and of bond contributions to the orientation.)
Last Update: April 22th, 1997