Genetic algorithm-based wavelength selection for the near-infrared determination of glucose in biological matrixes: initialization strategies and effects of spectral resolution.
Genetic algorithm-based wavelength selection for the near-infrared determination of glucose in biological matrixes: initialization strategies and effects of spectral resolution.
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DOI：
10.1021/ac980451q
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发表时间：
1998-09
影响因子：
7.4
通讯作者：
Q. Ding;G. W. Small;M. Arnold
中科院分区：
文献类型：
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作者：
Q. Ding;G. W. Small;M. Arnold
开发了一种改进的基于遗传算法 (GA) 的波长选择程序，以优化所使用的近红外波长和构建偏最小二乘 (PLS) 校准模型时使用的潜在变量的数量。这种基于 GA 的波长选择算法适用于两种不同生物基质中葡萄糖的测定。通过随机选择少量初始波长，可以观察到构建 PLS 校准模型所需的波长数量显着减少。还研究了用于引导遗传算法的适应度函数、所使用的重组方法以及光谱分辨率对波长选择的影响。在分辨率研究中，在应用傅里叶处理步骤之前，通过截断收集的干涉图，将点间距为 2 cm-1 的原始数据解解析为 4、8 和 16 cm-1 点间距。发现使用较低分辨率光谱可以进一步减少 GA 选择的最终波长的数量，并且使用 4-cm-1 和 8-cm-1 点间距的较低分辨率光谱可以保持使用原始光谱获得的最佳校准模型的性能。然而，通过以 16 cm-1 的点间距计算的光谱观察到性能下降。
An improved genetic algorithm (GA)-based wavelength selection procedure is developed to optimize both the near-infrared wavelengths used and the number of latent variables employed in building partial least-squares (PLS) calibration models. This GA-based wavelength selection algorithm is applied to the determination of glucose in two different biological matrixes. With random selection of a small number of initial wavelengths, a dramatic reduction in the number of wavelengths required for building the PLS calibration models is observed. The fitness function used to guide the GA, the method of recombination used, and the effect of spectral resolution on the wavelength selection are also studied. In the resolution study, the original data with a point spacing of 2 cm-1 are deresolved to 4-, 8-, and 16-cm-1 point spacings by truncating the collected interferograms before applying the Fourier processing step. The use of lower resolution spectra is found to reduce further the number of final wavelengths selected by the GA, and the performance of the optimal calibration models obtained with the original spectra is maintained with the lower resolution spectra of both 4- and 8-cm-1 point spacing. Degradation in performance is observed with the spectra computed with a point spacing of 16 cm-1, however.