CAJ | 학술논문

基于稳定性、等效性对移动窗口偏最小二乘（M W-PLS ）方法进行改进，应用于高脂血症指标总胆固醇（TC）、甘油三酯（TG）无试剂近红外光谱分析的波长优化。提出兼顾随机性、稳定性的定标、预测、检验框架。从全体人血清样品（阴性145、阳性158，共303）中，随机选取103个为检验集（阴性44、阳性59），余下为建模集（阴性101、阳性99，共200），再将建模集随机划分为定标集（阴性51、阳性49，共100）、预测集（阴性50、阳性50，共100）共50次；基于所有划分的平均预测效果优选模型参数，使得模型具有稳定性；采用样品优选的模型进行检验。TC ，TG最优MW-PLS波段分别为1556～1852，1542～1866 nm ；为了解决由于材料性能、成本的因素对仪器分光系统设计的制约，提出等效模型集，并得到 TC和TG等效模型集的唯一公共波段1542～1852 nm。检验结果表明：采用最优M W-PL S波段，检验样品的T C和T G预测均方根误差（V_SEP）分别为0.177和0.100 mmol L -1、相关系数（V_RP ）分别为0.988和0.996，高脂血症的灵敏度、特异性分别为95.0％和90.5％；基于公共等效波段，TC和TG的V_SEP值分别为0.177和0.101 mmol · L -1、V_RP 值分别为0.988和0.996，灵敏度、特异性分别为92.7％和90.3％。结论：近红外光谱结合稳定等效M W-PL S方法提供了一种有潜力的大人群血脂检测工具。
기우은정성、등효성대이동창구편최소이승（M W-PLS ）방법진행개진，응용우고지혈증지표총담고순（TC）、감유삼지（TG）무시제근홍외광보분석적파장우화。제출겸고수궤성、은정성적정표、예측、검험광가。종전체인혈청양품（음성145、양성158，공303）중，수궤선취103개위검험집（음성44、양성59），여하위건모집（음성101、양성99，공200），재장건모집수궤화분위정표집（음성51、양성49，공100）、예측집（음성50、양성50，공100）공50차；기우소유화분적평균예측효과우선모형삼수，사득모형구유은정성；채용양품우선적모형진행검험。TC ，TG최우MW-PLS파단분별위1556～1852，1542～1866 nm ；위료해결유우재료성능、성본적인소대의기분광계통설계적제약，제출등효모형집，병득도 TC화TG등효모형집적유일공공파단1542～1852 nm。검험결과표명：채용최우M W-PL S파단，검험양품적T C화T G예측균방근오차（V_SEP）분별위0.177화0.100 mmol L -1、상관계수（V_RP ）분별위0.988화0.996，고지혈증적령민도、특이성분별위95.0％화90.5％；기우공공등효파단，TC화TG적V_SEP치분별위0.177화0.101 mmol · L -1、V_RP 치분별위0.988화0.996，령민도、특이성분별위92.7％화90.3％。결론：근홍외광보결합은정등효M W-PL S방법제공료일충유잠력적대인군혈지검측공구。
Moving window partial least square (MW-PLS) method was improved by considering the stability and equivalence , and was used for the wavelength optimization of reagent-free near-infrared (NIR) spectroscopic analysis of total cholesterol (TC) and triglycerides (TG) for hyperlipidemia .A random and stability-dependent framework of calibration ,prediction ,and valida-tion was proposed .From all human serum samples (negative 145 and positive 158 ,a total of 303 sample) ,103 samples (negative 44 and positive 59) were randomly selected for the validation set ,the remaining samples (negative 101 and positive 99 ,a total of 200 sample) were used as modeling set ;then the modeling set was randomly divided into calibration set (negative 51 and positive 49 ,a total of 100 sample) and prediction set (negative 50 and positive 50 ,a total of 100 sample) by 50 times .To produce mod-eling stability ,the model parameters were optimized based on the average prediction effect for all divisions ;the optimized models were validated by using the validation samples .The obtained optimal MW-PLS wavebands were 1 556~1 852 nm for TC and 1 542~1 866 nm for TG .In order to solve the problem that instrument design typically involves some limitations of position and number of wavelengths because of cost and material properties ,the equivalent model sets were proposed ,and a unique public waveband 1 542~1 852 nm of the equivalent model sets for TC ,TG was found .The validation results show that :using the op-timal MW-PLS wavebands ,validation samples’ root mean square error of prediction (V_SEP) for TC ,TG were 0.177 ,0.100 mmol · L -1 ,the correlation coefficient of prediction (V_RP ) for TC ,TG were 0.988 ,0.996 ,and the sensitivity and specificity for hyperlipidemia achieved 95.0% ,90.5% ,respectively ;using the public equivalent wavebands ,the V_SEP for TC ,TG were 0.177 ,0.101 mmol · L -1 ) ,the V_RP for TC ,TG were 0.988 ,0.996 ,and the sensitivity and specificity achieved 92.7% , 90.3% ,respectively .Conclusion :NIR spectroscopy combined with the stability and equivalence-improvement MW-PLS method can provide a potential tool for detecting hyperlipidemia for large population .