Rapid monitoring of heavy metal-ammonia complexes in solutions by UV–vis/ATR-FTIR spectroscopy and chemometric models

• The copper ammonia complex ratio in aqueous solution was determined. • Copper mainly exists in the form of copper tetraamine. • Complex components were identified by infrared derivative spectroscopy. • Integration of PCR and UV– vis spectroscopy allows the quantification of copper ammonia complex. Ammonia can form stable chemical complexes with heavy metal ions, which significantly affect the treatment efficiency of these wastewaters. Thus, accurately determining the concentration of heavy metal ammonia complex ions is crucial to understanding the complex decomposition mechanism. The current study predicted the composition of copper ammonia solution through thermodynamic calculations. The mid-infrared first derivative spectra obtained from density functional theory (DFT) calculation and measurements of the simulated solutions were compared, which indicated that [Cu(NH 3 ) 4 ] 2+ was the primary form of complexes in solution. The acquired FTIR spectra and UV– vis spectra demonstrated a strong correlation with the [Cu(NH 3 ) 4 ] 2+ concentrations; whereas a principal component regression (PCR) model was implemented for concentration computation. The UV– vis -PCR model was found to be a fast and accurate method for quantification of copper-ammonia complex concentration, and its detection limit and quantification limit could reach 5 mg·L −1 and 10 mg·L −1 , respectively, in the 5–200 mg·L −1 range. This study established qualitative and quantitative methods for analyzing copper ammonia complex in water, which provided the feasibility for rapid real-time monitoring of copper ammonia complex.