基于PLS/UV的二取代苯甲醛类化合物各自同分异构体的同时测定  

Simultaneous Determination of Isomers of Disubstituted Benzaldehyde Compounds Based on PLS/UV

作　　者：郭磊[1] 栗彧君 李彦威[1] GUO Lei;LI Yujun;LI Yanwei(College of Chemistry and Chemical Engineering,Taiyuan University of Technology,Taiyuan 030024,China)

机构地区：[1]太原理工大学化学化工学院,太原030024

出　　处：《太原理工大学学报》2019年第3期303-307,共5页Journal of Taiyuan University of Technology

基　　金：山西省自然科学基金资助项目(2011011010-1;201601D102016)

摘　　要：将偏最小二乘法(partial least squares method,PLS)用于紫外光谱(ultraviolet spectrophotometry,UV)数据的解析,建立了同时测定二取代苯甲醛类化合物3种同分异构体的模型。将其应用于取代基分别为甲基、甲氧基、羟基、硝基、醛基、苯氧基、羧基、氟、氯和溴的10种苯甲醛类化合物,发现在检测波长221～267nm范围内,10种化合物的同分异构体均呈现良好的加和性和线性关系,其相关系数在0.990 8～0.999 9之间,预测结果中除邻苯二甲醛外,其他化合物的平均回收率在90.67%～111.57%之间,预测均方根误差(RMSEP)≤0.95;而对于合成样品的分析,该方法的加标回收率均在80.01%～112.45%之间。实验结果表明:该方法可应用于二取代苯甲醛类化合物各自3种异构体的同时测定;化合物的吸光度及异构体间的相关程度对测定结果有一定的影响。The calibration model was established for the simultaneous determination of isomers of disubstituted benzaldehyde compounds by partial least squares (PLS) and ultraviolet spectrophotometry. The other substituents of the 10 kinds of benzaldehyde compounds were -CH 3 ,-OCH 3,-OH,-NO 2,-CHO,-OPh,-COOH,-F,-Cl,-Br, respectively. These compounds were showing good additive property and linear relationship in 221~267 nm wavelength range. Their linear correlation coefficient was between 0.990 8 and 0.999 9. The prediction result of simultaneous determination of isomers of disubstituted benzaldehyde was good, except for o-phthalaldehyde. Their average recovery (AR) was 90.67~111.57% while the root mean square prediction error (RMSEP) was less than 0.95. The proposed method has been applied to simultaneous determination of isomers of disubstituted benzaldehyde compounds in simulating samples with satisfactory results. Some important conclusions were obtained by comparing these benzaldehyde compounds. Both absorption intensity and the correlation degree of the isomers had certain influence on determination results.

关 键 词：偏最小二乘法 紫外光谱法 苯甲醛 同分异构体 同时测定 取代基 

分 类 号：O657.3[理学—分析化学]