预测使用拉曼光谱和监督机器学习的酸盐玻璃地化学:对无形拉曼光谱的部分最小平方应用
Blake O LaDouceur1, Molly McCanta1, Bhavya Sharma2
1Department of Earth and Planetary Sciences, University of Tennessee at Knoxville, Knoxville, Tennessee, USA.
Applied spectroscopy
|March 5, 2024
概括
拉曼光谱法使用部分最小平方 (PLS) 校准量化酸盐玻璃中的地化学. 这种方法准确地预测主要氧化物,为分析无形酸盐提供了基础.
科学领域:
- 地质化学 地质化学
- 频谱学是一种光谱学.
- 材料科学 材料科学 材料科学
背景情况:
- 对酸盐玻璃进行精确的地化学分析对于各种科学学科至关重要.
- 传统的方法可能是耗时和破坏性的.
- 拉曼光谱提供了一个快速的,非破坏性的分析技术.
研究的目的:
- 开发一种使用拉曼光谱和部分最小平方 (PLS) 校准的酸盐玻璃的定量地化学分析方法.
- 建立氧化物特定模型,用于预测合成和天然酸盐玻璃中的主要元素度 (wt%).
- 为了研究多变量分析在地球化学中的拉曼光谱数据的有效性.
主要方法:
- 利用拉曼光谱法从合成和天然酸盐玻璃样本收集光谱数据.
- 为量化八种主要氧化物 (SiO2,Na2O,K2O,CaO,TiO2,Al2O3,FeOT,MgO) 开发了单变量部分最小平方 (PLS) 校准模型.
- 在48个样本上训练PLS模型,并在21个持有样本上验证,还在外部11个天然玄武岩玻璃组上进行测试.
主要成果:
- 为主要氧化物实现了准确的预测,校准,交叉验证和预测的平均根平均平方误差约为2.4-2.9重%.
- 确定了关键的拉曼光谱通道,对于特定氧化物的回归至关重要.
- 证明拉曼带转移与氧化状态和度相关,受Fe3+/Fe2+比率和SiO2含量的影响.
结论:
- 部分最小正方形 (PLS) 校准与拉曼光谱学相结合,为酸盐玻璃的定量地质化学分析提供了强大的方法.
- 开发的模型显示了分析无形酸盐的潜力,对自然样本进行初步验证表明其适用于特定应用.
- 这项研究为未来的拉曼光谱学进步建立了基础方法,用于酸盐材料的地球化学分析.
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