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Title: Application of Extended Inverse Scatter Correction to Mid-Infrared Reflectance Spectra of Soil

Abstract

Scattering artifacts adversely affect infrared reflectance measurements of powders and soils, and extended inverse scatter correction (EISC) is a flexible method useful for correcting for these artifacts. EISC was used to correct mid-infrared reflectance spectra of two different soils coated with dibutyl phosphate and the results were examined using regression analysis. To determine the correction, EISC fits a measured spectrum to a reference spectrum. However, if measured spectra contain features not included in the reference spectrum the fit can be biased resulting in poor correction. Weighted and robust least squares were used to account for these potential biases. Additionally, the present work demonstrates how analyte-free samples can be used to determine basis functions for an extended mixture model used in the correction. Corrected spectra resulted in partial least squares models that performed at least as well as 2nd derivative spectra and were more interpretable.

Authors:
; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
877588
Report Number(s):
PNNL-SA-43038
Journal ID: ISSN 0886-9383; JOCHEU; 3442; KP1303000; TRN: US200608%%498
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Chemometrics
Additional Journal Information:
Journal Volume: 19; Journal Issue: 5-7; Journal ID: ISSN 0886-9383
Country of Publication:
United States
Language:
English
Subject:
54 ENVIRONMENTAL SCIENCES; DBP; MIXTURES; REGRESSION ANALYSIS; SCATTERING; SOILS; SPECTRA; Environmental Molecular Sciences Laboratory

Citation Formats

Gallagher, Neal B, Blake, Thomas A, and Gassman, Paul L. Application of Extended Inverse Scatter Correction to Mid-Infrared Reflectance Spectra of Soil. United States: N. p., 2005. Web. doi:10.1002/cem.929.
Gallagher, Neal B, Blake, Thomas A, & Gassman, Paul L. Application of Extended Inverse Scatter Correction to Mid-Infrared Reflectance Spectra of Soil. United States. https://doi.org/10.1002/cem.929
Gallagher, Neal B, Blake, Thomas A, and Gassman, Paul L. 2005. "Application of Extended Inverse Scatter Correction to Mid-Infrared Reflectance Spectra of Soil". United States. https://doi.org/10.1002/cem.929.
@article{osti_877588,
title = {Application of Extended Inverse Scatter Correction to Mid-Infrared Reflectance Spectra of Soil},
author = {Gallagher, Neal B and Blake, Thomas A and Gassman, Paul L},
abstractNote = {Scattering artifacts adversely affect infrared reflectance measurements of powders and soils, and extended inverse scatter correction (EISC) is a flexible method useful for correcting for these artifacts. EISC was used to correct mid-infrared reflectance spectra of two different soils coated with dibutyl phosphate and the results were examined using regression analysis. To determine the correction, EISC fits a measured spectrum to a reference spectrum. However, if measured spectra contain features not included in the reference spectrum the fit can be biased resulting in poor correction. Weighted and robust least squares were used to account for these potential biases. Additionally, the present work demonstrates how analyte-free samples can be used to determine basis functions for an extended mixture model used in the correction. Corrected spectra resulted in partial least squares models that performed at least as well as 2nd derivative spectra and were more interpretable.},
doi = {10.1002/cem.929},
url = {https://www.osti.gov/biblio/877588}, journal = {Journal of Chemometrics},
issn = {0886-9383},
number = 5-7,
volume = 19,
place = {United States},
year = {Sun May 01 00:00:00 EDT 2005},
month = {Sun May 01 00:00:00 EDT 2005}
}