1. Multilinear Regression Vibrational Spectroscopic Map Coefficients for the Frequency Change Due to the TEA Solvent .
| symbol | coefficient value |
|---|---|
| a 0 | –1.51 × 102 E h –1 e a 0 cm–1 |
| a 1 | 1.96 × 103 E h –1 e a 0 2 cm–1 |
| a 2 | –1.06 × 103 E h –1 e a 0 3 cm–1 |
| b H | 3.78 × 102 E h –1 cm–1 |
| b CH | 3.0 × 102 E h –1 cm–1 |
| b CR | –1.49 × 103 E h –1 cm–1 |
a
H refers to the terminal hydrogen, CH refers to the triple bonded carbon also bound to the terminal hydrogen, and CR refers to the triple bonded carbon also bound to the R group. The coefficients were determined using a randomly selected 3/4 of the 2000 snapshots of both alkynes in TEA. Uncertainty in the coefficients was estimated by fitting 25 randomly selected 3/4 training sets and finding the 95% confidence interval of the mean of the coefficients found with these training sets. The final digit shown in each entry in the table below is uncertain. Because the units for each map variable are generally different, each coefficient is reported using the appropriate atomic units.