NMR Simulation - download more information in PDF format: CSG-NMR
View screenshots of CSG-NMR:  spec-1, spec-2.

Proton NMR (nuclear magnetic resonance) spectroscopy is a valuable tool for pharmaceutical and chemical applications.  Using NMR simulation to fit computed to experimental NMR spectra is an essential component in the process of natural or synthetic compound identification.  The example above shows a portion of the NMR spectrum for four overlapping and tightly coupled spin systems.

Instead of providing rough estimates for line spectra, the optimal fit to experimental spectra is obtained by using quantum mechanics and iteratively optimizing parameters in the Hamiltonian matrix.  Such highly accurate NMR data extraction, as shown above, enables the precise measurement of chemical shifts and coupling constants directly from experimental spectra and allows accurate assignment of splitting patterns.  This information enables compound identification, pharmacophore design, the selection of lead series, and compound optimization.