基于波形变换的化学测量方法,用于从FTIR光谱中估计单体度
Araki Wakiuchi1,2, Swarit Jasial3,2, Shigehito Asano4
1Materials Informatics Initiative, RD technology and digital transformation center, JSR Corporation, 3-103-9 Tonomachi, Kawasaki-ku, Kawasaki, Kanagawa 210-0821, Japan.
ACS omega
|June 12, 2023
概括
使用波形变换和稀疏线性回归的化学测量可以准确预测共聚合反应中的单体度. 这种可解释的方法改进了分析复杂FTIR光谱的传统技术.
科学领域:
- 分析化学 分析化学
- 频谱学是一种光谱学.
- 化学测量 化学测量 化学测量
背景情况:
- 里埃变换红外光谱 (FTIR) 对于识别有机混合物中的功能组和分子非常有价值.
- 由于不同宽度的重叠峰值,对FTIR光谱的定量分析具有挑战性,这阻碍了在化学反应中准确预测度.
研究的目的:
- 开发一种化学测量方法,使用FTIR光谱准确和可解释地预测化学反应中的成分度.
- 解决传统方法在处理重叠的光谱峰的局限性.
主要方法:
- 一种新的化学测量方法,它结合了波形变换用于光谱分解和稀疏线性回归用于定量分析.
- 波段变换将FTIR光谱分解为不同宽度的峰值,然后使用波段系数构建稀疏线性回归模型.
- 模型的解释性是通过在高斯分布上可视化的回归系数来实现的,将光谱区域与预测联系起来.
主要成果:
- 与各种传统的线性和非线性回归技术相比,拟议的方法在共聚化反应中对单体度的预测能力更强.
- 严格的验证证实了增强的预测性能.
- 对回归系数的可视化提供了与其他化学测量和定性评估一致的见解.
结论:
- 开发的化学测量方法有效地利用FTIR数据预测共聚化反应中的单体度.
- 该方法提供了更好的解释性,有助于理解光谱数据关系.
- 这种技术是复杂化学系统中定量分析和光谱解释的宝贵工具.
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