title: Determination of nitrate and other water quality parameters in groundwater from UV/Vis spectra employing partial least squares regression.
abstract: The use of UV/Vis spectroscopy in combination with partial least squares (PLS) regression for the simultaneous prediction of nitrate and non-purgeable organic carbon (NPOC) in groundwaters was evaluated. A model of high quality was obtained using first order derivative spectra in the range 200-300 nm. Inclusion of non-UV-absorbing constituents in the modeling procedure, i.e., chloride, sulfate, fluoride, total carbon (TC), inorganic carbon (IC), alkalinity, pH and conductivity was also evaluated. This model seemed to be useful for prediction of chloride, TC, IC, alkalinity and conductivity, while its ability to predict sulfate, fluoride and pH was poor. In conclusion, application of PLS regression, which requires neither filtration of samples nor addition of chemicals, is a promising alternative for fast interpretation of geochemical patterns of groundwater quality.
authors.affiliation: Department of Water and Environmental Studies, Linköping University, Sweden. johda@tema.liu.se
authors.forename: J
authors.initials: J
authors.lastname: Dahlén
authors.forename: S
authors.initials: S
authors.lastname: Karlsson
authors.forename: M
authors.initials: M
authors.lastname: Bäckström
authors.forename: J
authors.initials: J
authors.lastname: Hagberg
authors.forename: H
authors.initials: H
authors.lastname: Pettersson
mesh_terms: D005459:Fluorides / Q000032:analysis; D005843:Geography; D006863:Hydrogen-Ion Concentration; D016018:Least-Squares Analysis; D009566:Nitrates / Q000032:analysis*; D009930:Organic Chemicals / Q000032:analysis*; D013053:Spectrophotometry / Q000379:methods; D013431:Sulfates / Q000032:analysis; D013548:Sweden; D014874:Water Pollutants, Chemical / Q000032:analysis*; D014881:Water Supply / Q000592:standards*
chemical_list: D009566:Nitrates; D009930:Organic Chemicals; D013431:Sulfates; D014874:Water Pollutants, Chemical; D005459:Fluorides