Application of frequency domain deconvolution to DQF‐COSY spectra for the determination of coupling constants as a tool for signal assignment based on coupling networks

摘要: Scalar coupling constants can be extracted from the cross peaks of correlation spectra by applying deconvolution to frequency domain. This requires high resolution in directly detected dimension. A three-step automated procedure is presented as a free package running combination with major commercial processing software. The initial step allows one measure an interactive manner high-resolution cross-peak multiplets weakly coupled spin systems. user follow recursive analysis assess reliability results. If needed, course automatic changed. second module compiles data and assembles proton network. algorithm assigns given nucleus if it encounters full consistency both chemical shifts all relevant peaks. pairing signals symmetric respect diagonal defines connectivity last displays network pleasing presentation. Application androst-4-ene-3, 17-dione presented. example shows that assignment molecular structure becomes straightforward.