Table 1 Software used in example NMR workflow (refer to Fig. 1)
Task | Program name | Source |
|---|---|---|
Electronic structure calculation | NWChem | Valiev et al. [10] |
NMR spectral simulation | Gamma | Smith et al. [11] |
Simulated NMR signal processing | NMRPipe | Delaglio et al. [12] |
NMR experimental data acquisition | NTNMR | Tecmag, Inc. |
VnmrJ | Agilent | |
TopSpin | Bruker | |
Experimental NMR signal processing | NMRPipe | Delaglio et al. [12] |