ANATOLIA: NMR software for spectral analysis of total lineshape

Abstract

Evolution of the theoretical spectrum during the course of spectrum analysis and comparison of the result with the experimental spectrum.

Excitation of singlet–triplet coherences in pairs of nearly-equivalent spins

“…Here, to minimize the experimental noise we set the integration limits to approximately FWHH from the ± 1.4 center of the peaks 43 . We performed the spin dynamics calculations using SpinDynamica 44 and specified the spin system parameters of 13 C 2 -I using ANATOLIA 45 . The determined spin system parameters were:…”

NMR spectral analysis of second-order 19F-19F, 19F-1H and 13C-19F coupling constants in pentafluorobenzene and tetrafluoro-4-(morpholino)pyridine using ANATOLIA

“…In 2018 a new line-shape algorithm approach ANATOLIA (ANAlysis of TOtal LIneshApe) [35] was made available as open-source free software, that applies a series of line broadening effects (LB = 4.0, 3.0, 2.0, 1.0, 0.8, 0.6, 0.4, 0.2,) to both the experimental and calculated spectra before parameters are optimised. This has the effect of avoiding thousands of local minima that provide good fits but are based on inaccurate parameters, and thus enables a wider landscape of parameter values to be explored and this increases the probability of locating the global minimum.…”

NMReDATA, a standard to report the NMR assignment and parameters of organic compounds

“…[33] Note that second-order effects could be anticipated by observing, from the NMReDATA, that coupling partners present a small difference in chemical shifts. Determining the coupling constants, even in the case of strong coupling and magnetic equivalence, should be possible by spectral simulation and fitting procedures found in SPINACH [21,22] (all kinds of spectra), ANATOLIA [23] (currently only 1D 1 H spectra) or GISSMO. [24] The 2D correlations reported in NMReDATA can also be verified by checking the presence of signals at the coordinates of the chemical shifts of the correlated spins.…”

“…Note that if the software generating the NMReDATA does not allow for the assignment of the coupling partners (Figure h), a program which is able to identify that couplings with (nearly) identical values are found for protons that are known to be two or three bonds away could be used to assign coupling constants (Figure i) and construct the coupling network (Figure ). As mentioned earlier, more sophisticated tools using spectral simulations could further increase the reliability of the assignment and the precision of the coupling constants, and also provide reliable spectral parameters (chemical shifts and scalar coupling constants) in strongly coupled systems.…”