Research Article
Equilibrium Measurements of the NH3-CO2-H2O System: Speciation Based on Raman Spectroscopy and Multivariate Modeling
Table 3
PLS-R modeling of carbonate, bicarbonate, and carbamate.
| | Model | Carbonate model | Bicarbonate model | Carbamate model |
| | Wavelength ranges included [cm−1] | 450–520, 750–950, 1062–1100, 1140–1200, 1520–1650 and 1760–2300 | 450–520, 750–950, 1140–1200, 1350–1390, 1520–1650 and 1760–2300 | 1033–1043 | | Slope | 0.9898 | 0.9636 | 1.0246 | | 0.9995 | 0.9932 | 0.9968 | | RMSEP [mmol/kg] | 4.3 | 24.1 | 49.9 | | Number of components | 1 | 1 | 1 | | Number of outliers | 1 (in the validation set) | 0 | 0 |
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