Céline Guéguen Research Group | NISQ simulation of PFAS NMR spectra

Per- and polyfluoroalkyl substances (PFAS) are significant contaminants. Nuclear magnetic resonance (NMR) is a method used to identify PFAS in samples. However, high-field NMR requires expensive equipment. To use low-field NMR, which requires more affordable equipment, it is necessary to be able to simulate spectra accurately. NISQ-type software exists to perform these calculations, but its capabilities remain very limited.

We are improving this software to enable it to simulate spectra of more complex molecules with greater accuracy.