On the feasibility of near infrared spectroscopy to detect contaminants in water using single salt solutions as model systems
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On the feasibility of near infrared spectroscopy to detect contaminants in water using single salt solutions as model systems. / Gowen, A. A.; Marini, F.; Tsuchisaka, Y.; De Luca, S.; Bevilacqua, M.; O'Donnell, C.; Downey, G.; Tsenkova, R.
In: Talanta, Vol. 131, 2015, p. 609-618.Research output: Contribution to journal › Journal article › Research › peer-review
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T1 - On the feasibility of near infrared spectroscopy to detect contaminants in water using single salt solutions as model systems
AU - Gowen, A. A.
AU - Marini, F.
AU - Tsuchisaka, Y.
AU - De Luca, S.
AU - Bevilacqua, M.
AU - O'Donnell, C.
AU - Downey, G.
AU - Tsenkova, R.
PY - 2015
Y1 - 2015
N2 - This research work evaluates the feasibility of NIRS to detect contaminants in water using single salt solutions as model systems. Previous research has indicated the potential of near infrared spectroscopy (NIRS) for detecting solutes in water; however, a comprehensive investigation of the limit of detection of this technique has not been carried out. Near infrared transmittance spectra of aqueous salt solutions in the concentration range 0.002-0.1 mol L-1 (equivalent to 117-13,334 ppm or 0.0001-0.01% mass/mass) were investigated. The first overtone region of the near infrared spectrum (1300-1600 nm) was found to be the most effective wavelength range for prediction of salt concentration in aqueous solutions. Calibration models built using this wavelength range and employing the extended multiplicative scatter spectral pre-treatment resulted in root mean squared error of prediction values ranging from 0.004 to 0.01 mol L-1. The limit of detection (LOD) was estimated to be of the order of 0.1% (mass/mass) or 1000 ppm. Within the framework of Aquaphotomics, it was possible to examine the effect of different salts on the NIR spectra of water in the first overtone range. Our results were confirmed through test experiments at various geographical locations employing dispersive and Fourier transform type NIRS instruments.
AB - This research work evaluates the feasibility of NIRS to detect contaminants in water using single salt solutions as model systems. Previous research has indicated the potential of near infrared spectroscopy (NIRS) for detecting solutes in water; however, a comprehensive investigation of the limit of detection of this technique has not been carried out. Near infrared transmittance spectra of aqueous salt solutions in the concentration range 0.002-0.1 mol L-1 (equivalent to 117-13,334 ppm or 0.0001-0.01% mass/mass) were investigated. The first overtone region of the near infrared spectrum (1300-1600 nm) was found to be the most effective wavelength range for prediction of salt concentration in aqueous solutions. Calibration models built using this wavelength range and employing the extended multiplicative scatter spectral pre-treatment resulted in root mean squared error of prediction values ranging from 0.004 to 0.01 mol L-1. The limit of detection (LOD) was estimated to be of the order of 0.1% (mass/mass) or 1000 ppm. Within the framework of Aquaphotomics, it was possible to examine the effect of different salts on the NIR spectra of water in the first overtone range. Our results were confirmed through test experiments at various geographical locations employing dispersive and Fourier transform type NIRS instruments.
KW - Contaminant
KW - Near infrared
KW - NIR
KW - Salt
KW - Water
U2 - 10.1016/j.talanta.2014.08.049
DO - 10.1016/j.talanta.2014.08.049
M3 - Journal article
C2 - 25281148
AN - SCOPUS:84908225109
VL - 131
SP - 609
EP - 618
JO - Talanta
JF - Talanta
SN - 0039-9140
ER -
ID: 228375410