Quantification of synthetic nonmetallic inclusion multiphase mixtures from a CaO–Al2O3–MgO–CaS system using Raman spectroscopy
Gyakwaa, Francis; Aula, Matti; Alatarvas, Tuomas; Shu, Qifeng; Huttula, Marko; Fabritius, Timo (2020-07-16)
Gyakwaa, F., Aula, M., Alatarvas, T., Shu, Q., Huttula, M. and Fabritius, T. (2021), Quantification of Synthetic Nonmetallic Inclusion Multiphase Mixtures from a CaO–Al2O3–MgO–CaS System Using Raman Spectroscopy. steel research int., 92: 2000322. https://doi.org/10.1002/srin.202000322
© 2020 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. This is the peer reviewed version of the following article: Gyakwaa, F., Aula, M., Alatarvas, T., Shu, Q., Huttula, M. and Fabritius, T. (2021), Quantification of Synthetic Nonmetallic Inclusion Multiphase Mixtures from a CaO–Al2O3–MgO–CaS System Using Raman Spectroscopy. steel research int., 92: 2000322, which has been published in final form at https://doi.org/10.1002/srin.202000322. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.
https://rightsstatements.org/vocab/InC/1.0/
https://urn.fi/URN:NBN:fi-fe2020111390353
Tiivistelmä
Abstract
Raman spectroscopy has features such as its relatively easy sample preparation. Therefore, its application plays a role in nonmetallic inclusion studies. Herein, use of Raman spectroscopy to quantify multiphase synthetic inclusion mixtures consisting of C12A7, CA, C3A, CaS, and MgO.Al2O3 is assessed. Partial least squares (PLS) regression is used to obtain a calibration model, and enhancement of the model performance is done using standard normal variate (SNV). From the calibration model, the root mean standard error (RMSE) in cross‐validation (RMSECV) values range between 3.82 and 6.13 wt%, the root mean square error of prediction (RMSEP) is within 2.0–4.04 wt%, and the R² value is between 0.93 and 0.99 for estimating the phases based on SNV Raman data. The raw Raman spectra data have RMSECV values between 9.83 and 16.46 wt%, the RMSEP ranges between 9.41 and 15.33 wt%, and R² is estimated within 0.71–0.95. The PLS regression has a satisfactory prediction performance with a high range error ratio (RER) and ratio of prediction‐to‐deviation (RPD) values for SNV Raman data. Herein, the use of Raman spectroscopy and a calibration model to quantify the specific phase in a multiphase synthetic inclusion mixture in CaO–Al₂O₃–MgO–CaS system are demonstrated.
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