贵阳医学院基础医学院
扫 描 看 全 文
张芙蓉. 马氏距离、Savitzky-Golay平滑求导、SIMPLS结合天麻紫外光谱分析天麻素含量[J]. 分析测试学报, 2012,31(11):1431-1435.
Determination of Gastrodin in Gastrodia Elata Blume Using Mahalanobis Distance,Savitzky-Golay Smoothing and Differentiation,SIMPLS Combining with Ultraviolet-Visible Absorption Spectroscopy[J]. 2012,31(11):1431-1435.
张芙蓉. 马氏距离、Savitzky-Golay平滑求导、SIMPLS结合天麻紫外光谱分析天麻素含量[J]. 分析测试学报, 2012,31(11):1431-1435. DOI:
Determination of Gastrodin in Gastrodia Elata Blume Using Mahalanobis Distance,Savitzky-Golay Smoothing and Differentiation,SIMPLS Combining with Ultraviolet-Visible Absorption Spectroscopy[J]. 2012,31(11):1431-1435. DOI:
以主成分分析法结合马氏距离法对天麻紫外光谱奇异样本进行剔除,剔除样本11个。将样本分为5/6的校正集和1/6的检验集,紫外光谱经过Savitzky-Golay(SG)平滑求导(窗口参数F=3~25之间的奇数,拟合次数N=2、3、4、5、6,共有162种SG平滑求导模式)后,利用SIMPLS建立天麻素的紫外光谱分析优化模型。按照预测效果进行优选,得到最优模型为2阶导数、窗口参数F=5、拟合次数N=4,最优相关系数r=0.910 2和预测标准偏差SEP=0.390 7 g/L。结果表明:紫外光谱法结合主成分分析、马氏距离法、Savitzky-Golay平滑求导和SIM偏最小二乘法,对预测天麻中的药用有效成分天麻素的含量具有很大的改进作用。
Outlier samples often strongly influence the stability of the model in ultraviolet-visible absorption spectroscopy.Eleven outliers were detected and eliminated from 108 Gastrodia elata blume(GEB) samples by the method of PCA-mahalanobis distance.The population was divided into calibration and validation sets in order to perform an external validation.For that purpose,one of each six samples was selected to build up the validation set,and the rest remained as the calibration set.Calibration from the resulting set of Savitzky-Golay smoothing and differentiation was built up a model using simplified partial least squares regression.By extending the number of smoothing point to 3,5,7,…,25,(odd) and polynomial degree to 2,3,4,5,6,including 162 methods from Savitzky-Golay smoothing and differentiation were calculated.The optimal model was selected by the prediction effect.And the derivation order was 2,the polynomial degree was 4,the number of smoothing points was 5,the optimal correlation coefficient(r) reached 0.910 2,the optimal root mean standard of prediction(SEP) reached 0.390 7 g/L.The results indicated that the using of PCA-mahalanobis distance,Savitzky-Golay smoothing and differentiation and SIMPLS,can be effectively applied in the model optimization of ultraviolet-visible spectroscopy in determining Gastrodin in GEB.
马氏距离Savitzky-Golay平滑求导SIM偏最小二乘法紫外光谱天麻
mahalanobis distance methodSavitzky-Golay smoothing and differentiationsimplified partial least squares regression(SIMPLS)ultraviolet-visible absorption spectroscopyGastrodia elata blume(GEB)
0
浏览量
1195
下载量
1
CSCD
关联资源
相关文章
相关作者
相关机构