Analysis of petroleum contaminated soils by spectral modeling and pure response profile recovery of n-hexane

• Published in: Environmental pollution (1987) Vol. 190; pp. 10 - 18
• Main Authors: Chakraborty, Somsubhra, Weindorf, David C., Li, Bin, Ali, Md. Nasim, Majumdar, K., Ray, D.P.
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier Ltd 01.07.2014; Elsevier
• Subjects: Analysis methods; Applied sciences; Earth sciences; Earth, ocean, space; Engineering and environment geology. Geothermics; Environmental Monitoring; Exact sciences and technology; Hexanes - analysis; Hexanes - chemistry; Least-Squares Analysis; Models, Chemical; n-hexane; Penalized spline; Petroleum; Petroleum - analysis; Petroleum Pollution; Pollution; Pollution, environment geology; Random forest; Soil - chemistry; Soil and sediments pollution; Soil Pollutants - analysis; Soil Pollutants - chemistry; Standard normal variate; Visible near infrared diffuse reflectance spectroscopy; Louisiana; United States; North America; America; Standard normal variate; Penalized spline; VisNIR DRS; n-hexane; RF; Visible near infrared diffuse reflectance spectroscopy; Random forest; MCR-ALS; SNV; Petroleum; FD; PSR; Chemical analysis; Multicomponent mixture; Multivariate analysis; Data mining; Mutagen; Soil pollution; Spline; Persistent organic pollutant; Reflection spectrometry; Near infrared spectrometry; Hexane; Organic compounds; Quantitative analysis; Hydrocarbon; Visible spectrometry; Polycyclic aromatic compound; Real time system; Carcinogen; Surveillance
• ISSN: 0269-7491; 1873-6424
• DOI: 10.1016/j.envpol.2014.03.005

This pilot study compared penalized spline regression (PSR) and random forest (RF) regression using visible and near-infrared diffuse reflectance spectroscopy (VisNIR DRS) derived spectra of 164 petroleum contaminated soils after two different spectral pretreatments [first derivative (FD) and standard normal variate (SNV) followed by detrending] for rapid quantification of soil petroleum contamination. Additionally, a new analytical approach was proposed for the recovery of the pure spectral and concentration profiles of n-hexane present in the unresolved mixture of petroleum contaminated soils using multivariate curve resolution alternating least squares (MCR-ALS). The PSR model using FD spectra (r2 = 0.87, RMSE = 0.580 log10 mg kg−1, and residual prediction deviation = 2.78) outperformed all other models tested. Quantitative results obtained by MCR-ALS for n-hexane in presence of interferences (r2 = 0.65 and RMSE 0.261 log10 mg kg−1) were comparable to those obtained using FD (PSR) model. Furthermore, MCR ALS was able to recover pure spectra of n-hexane. •We predicted soil petroleum contamination with VisNIR DRS spectra.•We examined 2 spectral pretreatments and 2 multivariate models.•MCR-ALS was used for compositional and spectral resolution of n-hexane.•Penalized spline regression performed best for quantifying soil TPH.•MCR-ALS was promising for resolution of complex soil–petroleum mixture. Use of VisNIR DRS for rapid quantification of soil TPH and resolution of complex soil petroleum mixtures.