Background

This chapter provides an overview of the fundamentals behind HQS Spectrum Tools

In section NMR, we describe the basics of nuclear magnetic resonance (NMR) from an experimental and theoretical perspective. We discuss, for example, the different relevant parameters entering an NMR calculation, such as the chemical shifts or couplings between nuclear spins, and introduce the relevant Hamiltonian of a molecule for NMR.

In Mathematical Background, we describe in greater detail the math behind calculation of spectra in HQS Spectrum Tools.

Finally, in the section Calculating NMR Spectra, we discuss approaches for evaluating NMR spectra of large molecules.