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首页> 美国卫生研究院文献>Frontiers in Chemistry >Eliminating Non-linear Raman Shift Displacement Between Spectrometers via Moving Window Fast Fourier Transform Cross-Correlation
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Eliminating Non-linear Raman Shift Displacement Between Spectrometers via Moving Window Fast Fourier Transform Cross-Correlation

机译：通过移动窗口快速傅里叶变换互相关消除光谱仪之间的非线性拉曼位移

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摘要

Obtaining consistent spectra by using different spectrometers is of critical importance to the fields that rely heavily on Raman spectroscopy. The quality of both qualitative and quantitative analysis depends on the stability of specific Raman peak shifts across instruments. Non-linear drifts in the Raman shifts can, however, introduce additional complexity in model building, potentially even rendering a model impractical. Fortunately, various types of shift correction methods can be applied in data preprocessing in order to address this problem. In this work, a moving window fast Fourier transform cross-correlation is developed to correct non-linear shifts for synchronization of spectra obtained from different Raman instruments. The performance of this method is demonstrated by using a series of Raman spectra of pharmaceuticals as well as comparing with data obtained by using an existing standard Raman shift scattering procedure. The results show that after the removal of shift displacements, the spectral consistency improves significantly, i.e., the spectral correlation coefficient of the two Raman instruments increased from 0.87 to 0.95. The developed standardization method has, to a certain extent, reduced instrumental systematic errors caused by measurement, while enhancing spectral compatibility and consistency through a simple and flexible moving window procedure.
机译：通过使用不同的光谱仪获得一致的光谱对于严重依赖拉曼光谱的领域至关重要。定性和定量分析的质量取决于整个仪器上特定拉曼峰移动的稳定性。但是，拉曼位移中的非线性漂移会在模型构建中引入额外的复杂性，甚至可能使模型变得不切实际。幸运的是，可以在数据预处理中应用各种类型的移位校正方法以解决此问题。在这项工作中，开发了一种移动窗口快速傅里叶变换互相关来校正非线性位移，以同步从不同拉曼仪器获得的光谱。通过使用一系列药品的拉曼光谱以及与使用现有标准拉曼位移散射程序获得的数据进行比较，证明了该方法的性能。结果表明，消除位移后，光谱一致性显着提高，即两台拉曼仪器的光谱相关系数从0.87增加到0.95。发达的标准化方法在一定程度上减少了由测量引起的仪器系统误差，同时通过简单灵活的移动窗口程序增强了光谱兼容性和一致性。

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