Determination of Moisture and Volatiles in Bitumite by NIR Combined with CARSiPLS
摘 要
将竞争自适应重加权采样(CARS)与区间偏最小二乘回归(iPLS)相结合的变量筛选建模方法CARSiPLS,用于烟煤中水分与挥发分的近红外光谱测定。以CARS逐步筛选出每个区间与待测量相关的变量,建立烟煤中水分与挥发分近红外光谱测定的偏最小二乘回归模型。结果表明:与PLS、iPLS相比,CARSiPLS可以显著减少变量数,同时提高模型预测性能;挥发分建模变量从1557个减少至15个,水分建模变量从1557个减少至317个;挥发分、水分的预测平均绝对百分误差分别从0.031 5降至0.018 4、从0.188 4降至0.094 6;挥发分、水分的预测均方差分别从0.010 8降至0.006 7、从0.005 0降至0.002 8。
Abstract
A improved modeling method for selection of variables, i.e., CARSiPLS was proposed by combining the methods of competitive adaptive reweighted sampling (CARS) and internal partial least square regression (iPLS) and applied to the modelling in NIRS determination of moisture and volatiles in bitumite. PLS regression models for NIRS determination of moisture and volatiles in bitumite were established by stepwise selection of those variables related to the measurements from each interval by CARS. It was shown that as compared with PLS and iPLS, the number of variables was significantly reduced in CARSiPLS and the prediction performances of the models were also improved. In establishment of the models for moisture and volatiles, the number of variables was reduced from 1557 to 317 and 15 respectively. Values of MAPE and RMSEP were reduced remarkably from 0.031 5 to 0.018 4 and from 0.010 8 to 0.006 7 for volatile determinations, and from 0.188 4 to 0.094 6 and from 0.005 0 to 0.002 8 for moisture determinations.
中图分类号 O657.33 DOI 10.11973/lhjy-hx201706003
所属栏目 试验与研究
基金项目 云南省教育厅一般项目(2012Y414);曲靖师范学院招标项目(2011ZB006)
收稿日期 2016/6/1
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备注杨晓丽(1980-),女,辽宁沈阳人,研究方向为计算化学,yangxl@mail.qjnu.edu.cn
引用该论文: YANG Xiaoli,HE Qiong. Determination of Moisture and Volatiles in Bitumite by NIR Combined with CARSiPLS[J]. Physical Testing and Chemical Analysis part B:Chemical Analysis, 2017, 53(6): 636~640
杨晓丽,何琼. CARSiPLS用于烟煤中水分与挥发分的近红外光谱测定[J]. 理化检验-化学分册, 2017, 53(6): 636~640
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【12】ZHENG K Y, LI Q Q, WANG J J, et al. Stability competitive adaptive reweighted sampling (SCARS) and its applications to multivariate calibration of NIR spectra[J]. Chemometrics and Intelligent Laboratory Systems, 2012,112(6):48-54.
【13】JIANG J H, BERRY R J, SIESLER H W, et al. Wavelength interval selection in multicomponent spectral analysis by moving window partial least squares regression with applications to mid-infrared and near-infrared spectroscopic data[J]. Analytical Chemistry, 2002,74(14):3555-3565.
【14】DU Y P, LIANG Y Z, JIANG J H, et al. Spectral regions selection to improve prediction ability of PLS models by changeable size moving window partial least squares and searching combination moving window partial least squares[J]. Analytica Chimica Acta, 2004,501:183-191.
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