title: Multivariate curve resolution applied to infrared reflection measurements of soil contaminated with an organophosphorus analyte.
abstract: Multivariate curve resolution (MCR) is a powerful technique for extracting chemical information from measured spectra of complex mixtures. A modified MCR technique that utilized both measured and second-derivative spectra to account for observed sample-to-sample variability attributable to changes in soil reflectivity was used to estimate the spectrum of dibutyl phosphate (DBP) adsorbed on two different soil types. This algorithm was applied directly to measurements of reflection spectra of soils coated with analyte without resorting to soil preparations such as grinding or dilution in potassium bromide. The results provided interpretable spectra that can be used to guide strategies for detection and classification of organic analytes adsorbed on soil. Comparisons to the neat DBP liquid spectrum showed that the recovered analyte spectra from both soils showed spectral features from methyl, methylene, hydroxyl, and P=O functional groups, but most conspicuous was the absence of the strong PO-(CH2)3CH3 stretch absorption at 1033 cm(-1). These results are consistent with those obtained previously using extended multiplicative scatter correction.
authors.affiliation: Eigenvector Research, Inc., P.O. Box 561, Manson, Washington 98831, USA. nealg@eigenvector.com
authors.forename: Neal B
authors.initials: NB
authors.lastname: Gallagher
authors.forename: Thomas A
authors.initials: TA
authors.lastname: Blake
authors.forename: Paul L
authors.initials: PL
authors.lastname: Gassman
authors.forename: Jeremy M
authors.initials: JM
authors.lastname: Shaver
authors.forename: Willem
authors.initials: W
authors.lastname: Windig
mesh_terms: D000465:Algorithms; D004784:Environmental Monitoring / Q000295:instrumentation*; D004785:Environmental Pollutants / Q000737:chemistry; D008962:Models, Theoretical; D015999:Multivariate Analysis; D010755:Organophosphates / Q000737:chemistry; D009943:Organophosphorus Compounds / Q000737:chemistry*; D012987:Soil; D013055:Spectrophotometry, Infrared / Q000379:methods*
chemical_list: D004785:Environmental Pollutants; D010755:Organophosphates; D009943:Organophosphorus Compounds; D012987:Soil; C065087:di-n-butylphosphoric acid