首页|Savitzky-Golay平滑结合多元散射校正应用于甲醛固定的深静脉血栓红外光谱数据预处理

Savitzky-Golay平滑结合多元散射校正应用于甲醛固定的深静脉血栓红外光谱数据预处理

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为探究甲醛固定血栓样品红外光谱数据的最优预处理方案,应用傅里叶变换红外光谱(FTIR)技术,采集经甲醛固定的大鼠深静脉血栓组织红外光谱数据,选择偏最小二乘回归法建立红外光谱分析机器学习模型,测试Savitzky-Golay(S-G)平滑、基线校正、多元散射校正、标准正态变化、矢量标准化等常用的光谱预处理方式对光谱数据的处理效能.结果显示,大鼠深静脉血栓组织红外光谱的最优预处理方案为先采用S-G平滑,再进行多元散射校正,其中S-G平滑最佳参数组合是阶数为2、项数为3、点数为17.预处理后预测决定系数(RP2)为 0.948,预测均方根误差(RMSEP)为 0.486 d,模型预测能力较原始光谱显著提升.
Application of Savitzky-Golay Smoothing Combined with Multiple Scattering Correction in Infrared Spectral Data Preprocessing of Deep Venous Thrombosis Fixed with Formaldehyde
In order to investigate the optimal preprocessing scheme for the infrared spectral data of formaldehyde-fixed thrombus samples,Fourier transform infrared(FTIR)was applied to collect the infrared spectral data of formaldehyde-fixed rat deep venous thrombosis tissues,and a machine learning model for infrared spectroscopy was established by selecting the partial least square regression method to test the efficacy of commonly used spectral preprocessing methods for processing spectral data,such as Savitzky-Golay(S-G)smoothing,baseline correction,multiple scattering correction,standard normal variation,vector normalization,and so on.,standard normal variate,vector normalization,and other commonly used spectral preprocessing methods on spectral data.The results showed that the optimal preprocessing scheme for the infrared spectra of rat deep venous thrombosis tissues was S-G smoothing followed by multiple scattering correction,in which the optimal parameter combinations of S-G smoothing were derivative order 2,polynomial order 3,and smoothing point 17,and the coefficient of determination of the prediction(RP2)after preprocessing was 0.948,and the root mean squared error of prediction(RMSEP)was 0.486 d,which significantly increased the predictive ability of the model compared with that of the original spectra.

fourier transform infraredSavitzky-Golay smoothingmultiple scattering correctiondeep venous thrombosisformaldehyde fixation

刘琪、杜宇、蒋金芳、陈绍璞、胡圣祥、谢嘉珑

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中国刑事警察学院 法医病理教研室,辽宁 沈阳 110854

深圳市公安局盐田分局,广东 深圳 518000

傅里叶变换红外光谱 Savitzky-Golay平滑 多元散射校正 深静脉血栓 甲醛固定

公安部技术研究计划项目公安部技术研究计划项目公安部技术研究计划项目辽宁省自然科学基金项目中国刑事警察学院研究生创新能力提升项目

2022JSYJC252017JSYJC062014JSYJB132021-MS-1432022YCZD03

2024

山东化工
山东省化工研究院 山东省化工信息中心

山东化工

影响因子：0.249
ISSN：1008-021X
年,卷(期)：2024.53(11)