| Chemometrics is an interdisciplinary science involving mathematics and statistics,chemistry and computer science.It has become the new branch chemical subject,including designing or choosing the most excellent measurement programm and experiment process,Sampling theory and method,experimental design,quantitative structure-activity relationship,chemical database,artificial intelligence system,expert system of chemistry,and so on.The technology of chemomtrics-spectrometry combined chemometrics with UV,NIR,FT-IR,and FS spectrometer has applied to Filtering random noise,identify the overlapped peaks,online data processing and so on.In this study,14 chemometrics calibration models,K matrices(K),Genetic algorithm-K matrices(GA-K),P matrices(P),Genetic algorithm-P matrices(GA-P)Principal component regression(PCR),Genetic algorithm-Principal component regression(GA-PCR),Partial least squares(PLS),Genetic algorithm-Partial least squares(PLS),Kalman filter(KF),Genetic algorithm-Kalman filter(KF),Genetic algorithm-Radial basis function artificial(GA-RBF),Genetic algorithm-Principal component analysis(GA-PCA-RBF),Radial basis function artificial Genetic algorithm-Back propagation(GA-BP),Genetic algorithm-principal components analysis-Back propagation(GA-PCA-BP),were established for simultaneous determination of three methoxybenzaldehyde,tolualdehyde,nitrobenzaldehyde,methoxyphenol isomers by one or more multivariate calibration methods combining with ultraviolet spectroscopy.Spectra of o-,m-,p-methoxybenzaldehyde,o-,m-,p-tolualdehyde,o-,m-,p-nitrobenzaldehyde,o-,m-,p-methoxyphenol,were used to compute the calibration mixture between wavelengths 230 and 340 nm,229 and 299 nm,220 and 300 nm,210 and 290 nm at an interval of 1 nm.For each compound,a linear calibration was obtained in the concentration range of 3.00?12.00?g/mL.(1)It was established 14 chemometrics models to simulataneous determine methoxybenzaldehyde isomers' mixture.The experiment showed that all the chemometrics models have been applied to simultaneous determination of three methoxybenzaldehyde isomers in 14 simulating samples with satisfactory results,except for GA-P,GA-BP.The REPs range Of o-,m-,p-methoxybenzaldehyde were 0.693%-3.23%,1.47%-6.24%and 0.883%-2.33%,except for GA-BP,and the REPTrange Of methoxybenzaldehyde isomers' mixture were 1.70%-2.29%.expect for GA-P,GA-BP,The results were obtained by 12 chemometrics models,the average recovery(AR)range for o-,m-and p-methoxybenzaldehyde were 83.81%-108.8%,89.50%-117.5%,98.1%-110.6%,the standard deviation(SD)were 0.0033 ?g/mL-0.0415 ?g/mL,0.0079 ?g/mL-0.0997 ?g/mL and 0.0033?g/mL-0.0722 ?g/mL;the relative standard deviation(RSD)were 0.05%-0.79%,0.13%-1.7%,0.05%-1.3%.(2)It was established 14 chemometrics models to simulataneous determine tolualdehyde isomers' mixture.The experiment showed that all the chemometrics models have been applied to simultaneous determination of three tolualdehyde isomers in 14 simulating samples with satisfactory results,except for K,GA-K,P,GA-P,KF,GA-KF.The REPs range Of o-,m-,p-tolualdehyde were 3.73%-7.09%,2.52%-6.97%and 0.83%-2.74%,The REPT range Of tolualdehyde isomers' mixture were 2.36%-5.95%,except for K,GA-K,P,GA-P,KF,GA-KF.The results were obtained by 8 chemometrics models,the AR range for o-,m-and p-tolualdehyde were 96.49%-111.7%,92.12%-101.4%,98.79%-101.9%;the SD were 0.2065 ?g/mL-0.8888 ?g/mL,0.0768?g/mL-0.4488 ?g/mL,0.4136 ?g/mL-0.6602 ?g/mL,;The RSD were 0.78%-4.9%,0.53%-3.9%,0.14%-1.8%.(3)It was established 14 chemometrics models to simulataneous determine nitrobenzaldehyde isomers' mixture.The experiment showed that all the chemometrics models have been applied to simultaneous determination of three nitrobenzaldehyde isomers in 14 simulating samples with satisfactory results,except for K,GA-P,KF.The REPs range Of o-,m-,p-nitrobenzaldehyde were 1.06%-6.73%,1.21%-3.05%and 1.24%-5.67%,The REPT range Of nitrobenzaldehyde isomers' mixture were 1.25%-5.25%;The results were obtained by 1 lehemometrics models,the AR range for o-,m-and p-nitrobenzaldehyde were 84.05%-101.1%,87.88%-113.6%and 89.65%-111.7%;the SD were 0.0667 ?g/mL-1.876 ?g/mL,0.0519?g/mL-0.2478 ?g/mL and 0.1163 ?g/mL-1.160 ?g/mL The RSD were 0.59%-1.6%,0.82%-2.3%and 1.7%-2.7%except for K,GA-P,KF.(4)It was established 14 chemometrics models to simulataneous determine methoxyphenol isomers' mixture.The experiment showed that all the chemometrics models have been applied to simultaneous determination of three methoxyphenol isomers in 14 simulating samples with satisfactory results,except for K,P,GA-P,KF,GA-PCA-RBF.The REPs range Of o-,m-,p-methoxyphenol were 1.23%-5.27%,1.52%-4.81%and 0.689%-3.28%,The REP-T range Of methoxyphenol isomers' mixture were 1.41%-5.25%,except for P,GA-P and KF The results were obtained by 11chemometrics models,the AR range for o-,m-and p-methoxyphenol were 93.71%-103.6%,94.47%-116.3%and 93.30%-107.6;the SD were 0.3771 ?g/mL-2.535 ?g/mL,0.0330?g/mL-2.009 ?g/mL and 0.1704 ?g/mL-1.783 ?g/mL;The RSD were 2.1%-8.9%,0.54%-7.6%and 0.53%-4.3%,except for K,P,GA-P,KF,GA-PCA-RBF. |
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