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Quantification of Synthetic Nonmetallic Inclusion Multiphase Mixtures from a CaO–Al2O3–MgO–CaS System Using Raman Spectroscopy
Steel Research International ( IF 1.9 ) Pub Date : 2020-07-16 , DOI: 10.1002/srin.202000322 Francis Gyakwaa 1 , Matti Aula 1 , Tuomas Alatarvas 1 , Qifeng Shu 1 , Marko Huttula 2 , Timo Fabritius 1
Steel Research International ( IF 1.9 ) Pub Date : 2020-07-16 , DOI: 10.1002/srin.202000322 Francis Gyakwaa 1 , Matti Aula 1 , Tuomas Alatarvas 1 , Qifeng Shu 1 , Marko Huttula 2 , Timo Fabritius 1
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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.
中文翻译：
CaO–Al2O3–MgO–CaS系统中合成的非金属夹杂多相混合物的拉曼光谱定量分析
拉曼光谱具有诸如相对容易的样品制备的特征。因此，其应用在非金属夹杂物研究中发挥了作用。在本文中，评估了使用拉曼光谱法定量由C12A7，CA，C3A，CaS和MgO.Al 2 O 3组成的多相合成夹杂物混合物的方法。使用偏最小二乘（PLS）回归获得校准模型，并使用标准正态变量（SNV）增强模型性能。根据校准模型，交叉验证的均方根标准误差（RMSE）值在3.82至6.13 wt％之间，预测的均方根误差（RMSEP）在2.0–4.04 wt％之内，R 2值在0.93和0.99之间，用于根据SNV拉曼数据估算相位。原始拉曼光谱数据的RMSECV值在9.83和16.46 wt％之间，RMSEP范围在9.41和15.33 wt％之间，R 2估计在0.71-0.95之间。对于SNV拉曼数据，PLS回归具有令人满意的预测性能，并且具有较高的范围误差率（RER）和预测偏差（RPD）值。在此，证明了使用拉曼光谱和校准模型对CaO–Al 2 O 3 –MgO–CaS系统中多相合成夹杂物混合物中的特定相进行定量。
更新日期：2020-07-16
中文翻译：
CaO–Al2O3–MgO–CaS系统中合成的非金属夹杂多相混合物的拉曼光谱定量分析
拉曼光谱具有诸如相对容易的样品制备的特征。因此，其应用在非金属夹杂物研究中发挥了作用。在本文中，评估了使用拉曼光谱法定量由C12A7，CA，C3A，CaS和MgO.Al 2 O 3组成的多相合成夹杂物混合物的方法。使用偏最小二乘（PLS）回归获得校准模型，并使用标准正态变量（SNV）增强模型性能。根据校准模型，交叉验证的均方根标准误差（RMSE）值在3.82至6.13 wt％之间，预测的均方根误差（RMSEP）在2.0–4.04 wt％之内，R 2值在0.93和0.99之间，用于根据SNV拉曼数据估算相位。原始拉曼光谱数据的RMSECV值在9.83和16.46 wt％之间，RMSEP范围在9.41和15.33 wt％之间，R 2估计在0.71-0.95之间。对于SNV拉曼数据，PLS回归具有令人满意的预测性能，并且具有较高的范围误差率（RER）和预测偏差（RPD）值。在此，证明了使用拉曼光谱和校准模型对CaO–Al 2 O 3 –MgO–CaS系统中多相合成夹杂物混合物中的特定相进行定量。
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