title: [UV spectroscopy coupled with partial least squares to determine the enantiomeric composition in chiral drugs].
abstract: In the present study, sucrose was used as a chiral selector to detect the molar fraction of R-metalaxyl and S-ibuprofen due to the UV spectral difference caused by the interaction of the R- and S-isomer with sucrose. The quantitative model of the molar fraction of R-metalaxyl was established by partial least squares (PLS) regression and the robustness of the models was evaluated by 6 independent validation samples. The determination coefficient R2 and the standard error of calibration set (SEC) was 99.98% and 0.003 respectively. The correlation coefficient of estimated value and specified value, the standard error and the relative standard deviation (RSD) of the independent validation samples was 0.999 8, 0.000 4 and 0.054% respectively. The quantitative models of the molar fraction of S-ibuprofen were established by PLS and the robustness of models was evaluated. The determination coefficient R2 and the standard error of calibration set (SEC) was 99.82% and 0.007 respectively. The correlation coefficient of estimated value and specified value of the independent validation samples was 0.998 1. The standard error of prediction (SEP) was 0.002 and the relative standard deviation (RSD) was 0.2%. The result demonstrates that sucrose is an ideal chiral selector for building a stable regression model to determine the enantiomeric composition.
authors.affiliation: Department of Applied Chemistry, College of Science, China Agricultural University, Beijing 100193, China. nancylgq@126.com
authors.forename: Qian-qian
authors.initials: QQ
authors.lastname: Li
authors.forename: Li-jun
authors.initials: LJ
authors.lastname: Wu
authors.forename: Wei
authors.initials: W
authors.lastname: Liu
authors.forename: Jin-li
authors.initials: JL
authors.lastname: Cao
authors.forename: Jia
authors.initials: J
authors.lastname: Duan
authors.forename: Yue
authors.initials: Y
authors.lastname: Huang
authors.forename: Shun-geng
authors.initials: SG
authors.lastname: Min
mesh_terms: D000409:Alanine / Q000031:analogs & derivatives; D002138:Calibration; D016018:Least-Squares Analysis; D004364:Pharmaceutical Preparations; D013057:Spectrum Analysis; D013237:Stereoisomerism; D013395:Sucrose
chemical_list: D004364:Pharmaceutical Preparations; C028175:metalaxyl; D013395:Sucrose; D000409:Alanine