TY - JOUR
T1 - Analysis of petroleum contaminated soils by spectral modeling and pure response profile recovery of n-hexane
AU - Chakraborty, Somsubhra
AU - Weindorf, David C.
AU - Li, Bin
AU - Ali, Md Nasim
AU - Majumdar, K.
AU - Ray, D. P.
PY - 2014/7
Y1 - 2014/7
N2 - 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.
AB - 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.
KW - Penalized spline
KW - Petroleum
KW - Random forest
KW - Standard normal variate
KW - Visible near infrared diffuse reflectance spectroscopy
KW - n-hexane
UR - http://www.scopus.com/inward/record.url?scp=84897532590&partnerID=8YFLogxK
U2 - 10.1016/j.envpol.2014.03.005
DO - 10.1016/j.envpol.2014.03.005
M3 - Article
C2 - 24686115
AN - SCOPUS:84897532590
VL - 190
SP - 10
EP - 18
JO - Environmental Pollution
JF - Environmental Pollution
SN - 0269-7491
ER -