基于自适应窗口分段多项式拟合的拉曼光谱基线自动校正方法

IF 2.4 3区 化学 Q2 SPECTROSCOPY
Jie Ma, Meiyu Zuo, Biwei Wu, Weibo Wang
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引用次数: 0

摘要

基线背景容易导致拉曼光谱信号被隐藏或失真,难以准确获取光谱信息。虽然多项式拟合已被广泛证明是一种有效的基线校正方法,但很难同时实现高速和高精度。本文提出了一种基于滑动自适应窗口(S-ModPoly)的分段多项式拟合方法。S-ModPoly依赖于滑动窗口的自适应宽度选择,自动将原始频谱分割成许多包含完整峰信息的不同长度段。对每一段分别进行低阶迭代多项式拟合,大大减少了计算量,提高了基线拟合精度。通过对分段拟合结果的进一步校正,消除了分段拟合后不同区间之间的不连续。同时,保留了光谱信号的真实强度信息。本文将S-ModPoly与三种具有代表性的自动化方法进行了比较。实验结果表明,S-ModPoly方法在极短的时间内(小于20 ms)具有较低的平均误差和较高的稳定性。实测拉曼光谱的实验结果表明,该方法能够自动处理各种实际光谱基线。它在低强度和高强度背景基线中都表现良好。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

An Automated Baseline Correction Method for Raman Spectra Based on Piecewise Polynomial Fitting With Adaptive Window

An Automated Baseline Correction Method for Raman Spectra Based on Piecewise Polynomial Fitting With Adaptive Window

Baseline background tends to cause the Raman spectral signal to be hidden or distorted, making it difficult to accurately acquire spectral information. Although polynomial fitting has been widely proven to be an effective baseline correction method, it is difficult to achieve both high speed and high accuracy. In this paper, we propose a piecewise polynomial fitting method based on a sliding adaptive window(S-ModPoly). S-ModPoly relies on the adaptive width selection of a sliding window to automatically split the original spectrum into many different length segments containing complete peak information. Low-order iterative polynomial fitting is performed for each segment separately, which greatly reduces the computational effort while improving the baseline fitting accuracy. By further correcting the piecewise fitting results, the discontinuities between different intervals after piecewise fitting are eliminated. Furthermore, the true intensity information of the spectral signal is retained. Here, S-ModPoly is compared with three representative automated methods. The experimental results show that the S-ModPoly method has lower mean error and higher stability in a very short time (less than 20 ms). Additionally, the experimental results on measured Raman spectra demonstrate the effectiveness of the method in automatically processing various real spectral baselines. It performs well in both low and high intensity background baselines.

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来源期刊
CiteScore
5.40
自引率
8.00%
发文量
185
审稿时长
3.0 months
期刊介绍: The Journal of Raman Spectroscopy is an international journal dedicated to the publication of original research at the cutting edge of all areas of science and technology related to Raman spectroscopy. The journal seeks to be the central forum for documenting the evolution of the broadly-defined field of Raman spectroscopy that includes an increasing number of rapidly developing techniques and an ever-widening array of interdisciplinary applications. Such topics include time-resolved, coherent and non-linear Raman spectroscopies, nanostructure-based surface-enhanced and tip-enhanced Raman spectroscopies of molecules, resonance Raman to investigate the structure-function relationships and dynamics of biological molecules, linear and nonlinear Raman imaging and microscopy, biomedical applications of Raman, theoretical formalism and advances in quantum computational methodology of all forms of Raman scattering, Raman spectroscopy in archaeology and art, advances in remote Raman sensing and industrial applications, and Raman optical activity of all classes of chiral molecules.
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