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Title: Accurate predictions of iron redox state in silicate glasses: A multivariate approach using X-ray absorption spectroscopy

Abstract

Pre-edge features in the K absorption edge of X-ray absorption spectra are commonly used to predict Fe 3+ valence state in silicate glasses. However, this study shows that using the entire spectral region from the pre-edge into the extended X-ray absorption fine-structure region provides more accurate results when combined with multivariate analysis techniques. The least absolute shrinkage and selection operator (lasso) regression technique yields %Fe 3+ values that are accurate to ±3.6% absolute when the full spectral region is employed. This method can be used across a broad range of glass compositions, is easily automated, and is demonstrated to yield accurate results from different synchrotrons. It will enable future studies involving X-ray mapping of redox gradients on standard thin sections at 1 × 1 μm pixel sizes.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1354252
Report Number(s):
BNL-112768-2016-JA¿¿¿
Journal ID: ISSN 0003-004X
DOE Contract Number:  
SC00112704
Resource Type:
Journal Article
Journal Name:
American Mineralogist
Additional Journal Information:
Journal Volume: 101; Journal Issue: 3; Journal ID: ISSN 0003-004X
Publisher:
Mineralogical Society of America
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES

Citation Formats

Dyar, M. Darby, McCanta, Molly, Breves, Elly, Carey, C. J., and Lanzirotti, Antonio. Accurate predictions of iron redox state in silicate glasses: A multivariate approach using X-ray absorption spectroscopy. United States: N. p., 2016. Web. doi:10.2138/am-2016-5555.
Dyar, M. Darby, McCanta, Molly, Breves, Elly, Carey, C. J., & Lanzirotti, Antonio. Accurate predictions of iron redox state in silicate glasses: A multivariate approach using X-ray absorption spectroscopy. United States. doi:10.2138/am-2016-5555.
Dyar, M. Darby, McCanta, Molly, Breves, Elly, Carey, C. J., and Lanzirotti, Antonio. Tue . "Accurate predictions of iron redox state in silicate glasses: A multivariate approach using X-ray absorption spectroscopy". United States. doi:10.2138/am-2016-5555.
@article{osti_1354252,
title = {Accurate predictions of iron redox state in silicate glasses: A multivariate approach using X-ray absorption spectroscopy},
author = {Dyar, M. Darby and McCanta, Molly and Breves, Elly and Carey, C. J. and Lanzirotti, Antonio},
abstractNote = {Pre-edge features in the K absorption edge of X-ray absorption spectra are commonly used to predict Fe3+ valence state in silicate glasses. However, this study shows that using the entire spectral region from the pre-edge into the extended X-ray absorption fine-structure region provides more accurate results when combined with multivariate analysis techniques. The least absolute shrinkage and selection operator (lasso) regression technique yields %Fe3+ values that are accurate to ±3.6% absolute when the full spectral region is employed. This method can be used across a broad range of glass compositions, is easily automated, and is demonstrated to yield accurate results from different synchrotrons. It will enable future studies involving X-ray mapping of redox gradients on standard thin sections at 1 × 1 μm pixel sizes.},
doi = {10.2138/am-2016-5555},
journal = {American Mineralogist},
issn = {0003-004X},
number = 3,
volume = 101,
place = {United States},
year = {2016},
month = {3}
}