| AA | hydrogen bond acceptor dimer |
| AB | hydrogen bond acceptor–hydrogen bond donor pair |
| API | active pharmaceutical ingredient |
| B3D | 1,3-butanediol |
| BB | hydrogen bond donor dimer |
| BCS | Biopharmaceutics Classification System |
| BP86 | Becke–Perdew 1986 functional; GGA-type DFT functional |
| COSMO-RS | Conductor-like Screening Model for Realistic Solvation |
| COX | cyclooxygenase |
| ChCl | choline chloride |
| DEG | diethylene glycol |
| DES | deep eutectic solvent |
| DFT | Density Functional Theory |
| ETG | ethylene glycol |
| FlA | flufenamic acid |
| GLY | glycerol |
| GRAS | Generally Recognized As Safe |
| HBA | hydrogen bond acceptor |
| HBD | hydrogen bond donor |
| LOD | limit of detection |
| LOQ | limit of quantification |
| Men | menthol |
| NSAID | non-steroidal anti-inflammatory drug |
| P2D | 1,2-propanediol |
| PTFE | polytetrafluoroethylene |
| RI-DFT | resolution of the identity density functional theory; approximation accelerating Coulomb integral evaluation in DFT |
| RMSD | root-mean-square deviation; measure of structural similarity between aligned molecular conformations |
| SA | solute–hydrogen bond acceptor pair |
| SB | solute–hydrogen bond donor pair |
| SLSQP | Sequential Least Squares Programming Method |
| SS | solute–solute dimer |
| TEG | triethylene glycol |
| TRG | tetraethylene glycol |
| TRP | transient receptor potential |
| def2-TZVP | split-valence triple-zeta basis set with polarization functions; part of the def2 family developed by Weigend and Ahlrichs |