Table 4.
Overview of design differences between the 12 investigated models.
| Model | Structuring method | Coordinate frame Center | Node allocation method |
|---|---|---|---|
| Standard | Defined by atom index | Oxygen | N/A |
| Standard H | Defined by atom index | Hydrogen | N/A |
| Distance | Defined by distance to central oxygen | Oxygen | N/A |
| Distance H | Defined by distance to central oxygen | Hydrogen | N/A |
| Structured 1a | 4 nodes used. Then by distance to central oxygen | Oxygen |
Restricted (first‐four) |
| Structured 1b | 8 nodes used. Then by distance to central oxygen | Oxygen |
Restricted (first‐four) |
| Structured 1aH | 4 nodes used. Then by distance to central oxygen | Hydrogen |
Restricted (first‐four) |
| Structured 1bH | 8 nodes used. Then by distance to central oxygen | Hydrogen |
Restricted (first‐four) |
| Structured 2a | 4 nodes used. Then by distance to central oxygen | Oxygen | No restriction |
| Structured 2b | 8 nodes used. Then by distance to central oxygen | Oxygen | No restriction |
| Structured 2aH | 4 nodes used. Then by distance to central oxygen | Hydrogen | No restriction |
| Structured 2bH | 8 nodes used. Then by distance to central oxygen | Hydrogen | No restriction |