Equilibrium Measurements of the NH₃-CO₂-H₂O System: Speciation Based on Raman Spectroscopy and Multivariate Modeling

Table 4

Overview of sample solutions reported as mol/kg H₂O.

Sample number	Carbonate [mol/kg H2O]		Bicarbonate [mol/kg H2O]		Carbamate [mol/kg H2O]
	Calibration	Validation	Calibration	Validation	Calibration	Validation
	0.00000	0.01974	0.00000	0.03441	0.00000	0.07923
	0.03840	0.05585	0.05671	0.05704	0.14939	0.14652
	0.07280	0.09137	0.10508	0.10159	0.29518	0.27757
	0.11073	0.12401	0.15180	0.15504	0.39826	0.40627
	0.14710	0.15777	0.20941	0.20138	0.53542	0.55145
	0.18544	0.19187	0.25647	0.25214	0.67098	0.67585
	0.22126	0.22658	0.30250	0.30090	0.80054	0.80525
	0.25856	0.26310	0.35346	0.35263	0.93483	0.94422
	0.29493	0.29814	0.40131	0.40289	1.08200	1.05871
	0.33113	0.33291	0.46320	0.45270	1.21012	1.21201
	0.36895	0.36560	0.49901	0.49946	1.33941	1.33618
	0.39913	0.40255	0.54737	0.54932	1.47757	1.47498
	0.44205	0.43683	0.59693	0.60006	1.61910	1.60257
	0.47772	0.47227	0.65191	0.65196	1.73472	1.73898
	0.51599	0.50607	0.70127	0.70248	1.87207	1.87232
	0.55162	0.54010	0.74870	0.75143	2.02088	2.01094
	0.59048	0.57554	0.79937	0.79809	2.12369	2.13626
	0.62521	0.61002	0.84721	0.84682	2.27083	2.28208
	0.66210	0.64656	0.90173	0.89758	2.41909	2.41723
	0.69948	0.68035	0.95353	0.94859	2.55658	2.44528