*** ANATOLIA *** *** Program for total lineshape analysis *** *** of NMR spectra ***

*** dcheshkov@gmail.com *** *** http://anatolia.nmrclub.ru *** *** https://github.com/dcheshkov/ANATOLIA ***

*** D.A. Cheshkov, K.F. Sheberstov, D.O. Sinitsyn, V.A. Chertkov, *** *** ANATOLIA: NMR software for spectral analysis of total lineshape, *** *** Magn. Reson. Chem., 2018, 56, 449, DOI: 10.1002/mrc.4689. ***

        Working with Bruker NMR format (dataset) only.

       Can be run in standalone mode or via AU programm
               'anatolia' from Bruker TopSpin.

          When using with TopSpin it should be located
            in TopSpinHome/prog/anatolia directory.

        Versions for ALL platforms compiled and linked 
        in 'static' mode, so they are a distributed as
                    single executable files.

        All source code currently located in single c++
                      file 'anatolia.cpp'.

    For matrix diagonalization it utilizes procedures from
   GNU scientific library (https://www.gnu.org/software/gsl/).
      Powell's BOBYQA algoritm used for multidimentional
                    function minimization.

     ANATOLIA reads the input files from current directory,
       when called without arguments, or can take path
        to working directory as command line argument.

Our recent papers and preprints: The Origin of Mirror Symmetry in High-Resolution Nuclear Magnetic Resonance Spectra - http://doi.org/10.5194/mr-7-15-2026 Mirror Symmetry of the NMR Spectrum and the Connection with the Structure of Spin Hamiltonian Matrix Representations - http://doi.org/10.48550/arXiv.2602.03871 Empirical Reevaluation of Computational Limits in Exact NMR Spectral Simulation: 16 Spin-½ Nuclei on Standard Hardware - http://doi.org/10.13140/RG.2.2.21355.20008 Total lineshape analysis of a-tetrahydrofuroic acid 1H NMR spectra - http://doi.org/10.48550/arXiv.2209.03708 Total line shape analysis of high-resolution NMR spectra - http://doi.org/10.1016/bs.arnmr.2019.11.001

ANATOLIA

Install / Use

README