title: Screening of humic and fulvic acids in estuarine sediments by near-infrared spectrometry.
abstract: Diffuse reflectance near-infrared spectroscopy (NIR) combined with partial least squares (PLS) data treatment has been employed for the rapid and nondestructive determination of sedimentary humic substances. Forty one samples of surface estuarine sediments, taken during distinct seasonal periods from different locations across Ria de Arousa (northwest of Spain), were scanned at wavelengths from 833 to 2,976 nm (12,000 to 3,360 cm(-1)). Twenty four samples were randomly selected, from previous hierarchical cluster analysis of their NIR spectra, for the calibration set, and the 17 remaining samples were assigned to the validation set. NIR spectra of calibration samples were correlated to measured values of humic acids (HAs) and fulvic acids (FAs), which ranged from 1.53 to 28.17 mg/g and from 0.37 to 2.45 mg/g, respectively, using PLS regression and multiplicative scattering correction on the raw and first-derivative NIR spectra, respectively. Low root mean square error of prediction values of 4.3 mg HA/g sediment and 0.25 mg FA/g sediment were obtained. Good residual prediction deviation values of 1.16 and 1.2 were obtained for HA and FA, respectively, allowing the PLS models built to be considered as appropriate tools for screening purposes.
authors.affiliation: Department of Analytical Chemistry, University of Valencia, 50 Dr. Moliner Street, 46100 Burjassot, Valencia, Spain.
authors.forename: Javier
authors.initials: J
authors.lastname: Moros
authors.forename: Paloma
authors.initials: P
authors.lastname: Herbello-Hermelo
authors.forename: Antonio
authors.initials: A
authors.lastname: Moreda-Piñeiro
authors.forename: Pilar
authors.initials: P
authors.lastname: Bermejo-Barrera
authors.forename: Salvador
authors.initials: S
authors.lastname: Garrigues
authors.forename: Miguel
authors.initials: M
authors.lastname: de la Guardia
mesh_terms: D001578:Benzopyrans / Q000032:analysis* / Q000737:chemistry*; D002138:Calibration; D004058:Diffusion; D017753:Ecosystem; D019015:Geologic Sediments / Q000737:chemistry* / Q000145:classification; D006812:Humic Substances / Q000032:analysis*; D011174:Portugal; D013030:Spain; D019265:Spectroscopy, Near-Infrared / Q000379:methods*
chemical_list: D001578:Benzopyrans; D006812:Humic Substances; C005023:fulvic acid