A molecular vector-type descriptor containing 6 variables is used to describe the structure of aromatic hydrocarbons (AHs) and relate to normal boiling points (bp) of AHs. The col relation coefficient (R) between the ...A molecular vector-type descriptor containing 6 variables is used to describe the structure of aromatic hydrocarbons (AHs) and relate to normal boiling points (bp) of AHs. The col relation coefficient (R) between the estimated bp and experimental bp is 0.9988 and the root mean square error (RMS) is 7.907 degreesC for 66 AHs. The RMS obtained by cross-validation is 9.131 degreesC, which implies the relationship model having good prediction ability.展开更多
The UV absorption spectra of o-naphthol,α-naphthylamine,2,7-dihydroxy naphthalene,2,4-dimethoxy ben- zaldehyde and methyl salicylate,overlap severely;therefore it is impossible to determine them in mixtures by tradit...The UV absorption spectra of o-naphthol,α-naphthylamine,2,7-dihydroxy naphthalene,2,4-dimethoxy ben- zaldehyde and methyl salicylate,overlap severely;therefore it is impossible to determine them in mixtures by traditional spectrophotometric methods.In this paper,the partial least-squares(PLS)regression is applied to the simultaneous determination of these compounds in mixtures by UV spectrophtometry without any pretreatment of the samples.Ten synthetic mixture samples are analyzed by the proposed method.The mean recoveries are 99.4%,996%,100.2%,99.3% and 99.1%,and the relative standard deviations(RSD) are 1.87%,1.98%,1.94%,0.960% and 0.672%,respectively.展开更多
文摘A molecular vector-type descriptor containing 6 variables is used to describe the structure of aromatic hydrocarbons (AHs) and relate to normal boiling points (bp) of AHs. The col relation coefficient (R) between the estimated bp and experimental bp is 0.9988 and the root mean square error (RMS) is 7.907 degreesC for 66 AHs. The RMS obtained by cross-validation is 9.131 degreesC, which implies the relationship model having good prediction ability.
文摘The UV absorption spectra of o-naphthol,α-naphthylamine,2,7-dihydroxy naphthalene,2,4-dimethoxy ben- zaldehyde and methyl salicylate,overlap severely;therefore it is impossible to determine them in mixtures by traditional spectrophotometric methods.In this paper,the partial least-squares(PLS)regression is applied to the simultaneous determination of these compounds in mixtures by UV spectrophtometry without any pretreatment of the samples.Ten synthetic mixture samples are analyzed by the proposed method.The mean recoveries are 99.4%,996%,100.2%,99.3% and 99.1%,and the relative standard deviations(RSD) are 1.87%,1.98%,1.94%,0.960% and 0.672%,respectively.
