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改进平滑迭代拟合原子发射光谱基线校正算法

Improved iterative smoothing for correcting baseline in atomic emission spectra fitting algorithm

  • 摘要: 为了解决光谱信号后续处理中基线影响的问题,提出了一种光谱信号区域基线拟合算法。从原始光谱中提取一定数量的较小数据点,并通过线性插值方法获得初始基线;在光谱存在重叠峰的情况下,选取的较小数据点可能包含非基线的异常点;引入了平滑迭代,提出用斜率变化率对基线进行判定的方法,将该算法与不同基线拟合方法在模拟光谱和实际光谱上进行了对比。结果表明,同其它方法相比,该算法在拟合模拟基线时,相对标准偏差最小,为8.25%;并且基于该算法获得的真实光谱定标曲线相关性最高,为99.85%;预测均方根误差最小,为0.5912。所提出的基线拟合算法在不同类型的原子发射光谱中均表现出高度准确性和稳定性,可以很好地估计原子发射光谱的连续背景。

     

    Abstract: To address the issue of baseline interference in the subsequent processing of spectral signals, a spectral signal region baseline fitting algorithm was proposed in this study. A certain number of smaller data points were extracted from the original spectrum, and an initial baseline was obtained through linear interpolation. In cases where there were overlapping peaks in the spectrum, the selected smaller data points may contain non-baseline outliers. Smoothing iterations were introduced, and a method for baseline determination based on the rate of change of the slope was proposed. This algorithm was compared with different baseline fitting methods on simulated and actual spectra. The results show that, in the process of fitting simulated baselines, a relative standard deviation of 8.25% is obtained with this algorithm, which is the lowest compared to that obtained with other methods. The correlation of the calibration curve based on this algorithm is the highest at 99.85%, and the smallest root mean square error in prediction is 0.5912. The baseline fitting algorithm proposed in this study demonstrates high accuracy and stability in various types of atomic emission spectra and can effectively estimate the continuous background of atomic emission spectra.

     

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