波长选择算法在中药质量在线检测中的应用研究

摘要

In order to study the NIR spectra of different wavelengths selection algorithm used in traditional Chinese medicine quality on-line detection, application self chemometric software THUNIR two types of six kinds of wavelength selection algorithms for modeling. On the model evaluated to leave a root mean square error of cross validation(RMSECV)or test set RMSE(RMSEP)minimum for the best. Experiments show, Filter wavelength selection methods and RMSECV value Wrapper wavelength selection method RMSECV value than the full spectrum of much smaller, the number of wavelengths used for modeling are also much less than the full spectrum. Visible, NIR spectral wavelength selection method can not only simplify the model, you can also improve the predictive ability of the model.%为了研究 NIR 光谱的不同波长选择算法在中药质量在线检测中的应用，应用自编的化学计量学软件 THUNIR对两大类6种波长选择算法进行建模。在模型评价上，以留一法交叉验证均方根误差（RMSECV）或测试集均方根误差（RMSEP）最小为最优。实验表明，Filter波长选择方法与Wrapper波长选择方法的RMSECV值均比全谱的RMSECV值要小的多，用于建模的波长数也比全谱也少的多。可见，NIR光谱的波长选择方法不仅可以简化模型，还可以提高模型的预测能力。