Facilitating Total Lineshape Analysis of Complex NMR Spectra With FOMA and ANATOLIA‐X Multiplet Fitting Tools, Exemplified by the Vinyl Norbornene Case

To facilitate the total lineshape analysis of the NMR spectra of complex multispin systems, which is challenging for existing NMR software, two novel tools, first-order multiplet analyzer (FOMA) and ANATOLIA-X, are introduced. FOMA is a first-order multiplet analyzer designed for total lineshape fitting of a single complex first-order multiplet, while ANATOLIA-X is a modified version of our previous program ANATOLIA with X-factorization of the spin Hamiltonian, allowing for the analysis of individual strongly coupled multiplets. These tools are targeted at the analysis of subspectra to generate initial parameter sets for the total lineshape fitting procedure. The efficiency of FOMA is demonstrated through its successful application to the analysis of complex multiplets. Both tools were employed in a total lineshape analysis of the high-resolution NMR spectra of vinylnorbornene, enabling the precise determination of absolute values of all proton-proton spin-spin coupling constants.