2. Contributions to the Overall Vibrational Frequency of Each Map Variable for 500,000 Snapshots .
| coefficient symbol | ⟨Δω⟩ | σ Δω | N-assoc ⟨Δω⟩ | N-assoc σ Δω | C-assoc ⟨Δω⟩ | C-assoc σ Δω |
|---|---|---|---|---|---|---|
| a 0 | 0.81 | 0.93 | 1.32 | 0.84 | 0.01 | 0.22 |
| a 1 | –4.20 | 6.23 | –6.89 | 6.61 | 0.03 | 1.43 |
| a 2 | 0.72 | 2.12 | 1.25 | 2.54 | –0.11 | 0.49 |
| b H | 2.25 | 1.83 | 2.76 | 1.92 | 1.46 | 1.32 |
| b CH | 0.35 | 0.16 | 0.36 | 0.16 | 0.32 | 0.15 |
| b CR | –0.97 | 0.48 | –0.98 | 0.48 | –0.92 | 0.45 |
| total | –1.04 | 3.30 | –2.18 | 3.50 | 0.75 | 1.86 |
a
⟨Δω⟩ refers to the average contribution, and σΔω is the associated standard deviation. The contribution of each variable in only nitrogen associated and carbon associated snapshots is also presented. All values are in wavenumbers, cm–1, and include data from both alkynes.