title: Estimation of source infrared spectra profiles of acetylspiramycin active components from troches using kernel independent component analysis.
abstract: Kernel independent component analysis (KICA), a kind of independent component analysis (ICA) algorithms based on kernel, was preliminarily investigated for blind source separation (BSS) of source spectra profiles from troches. The robustness of different ICA algorithms (KICA, FastICA and Infomax) was first checked by using them in the retrieval of source infrared (IR), ultraviolet (UV) and mass spectra (MS) from synthetic mixtures. It was found that KICA is the most robust method for retrieval of source spectra profiles. KICA algorithm is subsequently adopted in the analysis of diffuse reflection IR of acetylspiramycin (ASPM) troches. It is observed that KICA is able to isolate the theoretically predicted spectral features corresponding to the ASPM active components, excipients and other minor components as different independent (spectral) component. A troche can be authenticated and semi-quantified using the estimated ICs. KICA is an useful method for estimation of source spectral features of molecules with different geometry and stoichiometry, while features belonging to very similar molecules remain grouped.
authors.affiliation: School of Materials and Chemical Engineering, Zhengzhou University of Light Industry, Zhengzhou, Henan 450002, China. gqwang@zzuli.edu.cn
authors.forename: Guoqing
authors.initials: G
authors.lastname: Wang
authors.forename: Qingzhu
authors.initials: Q
authors.lastname: Ding
authors.forename: Yu'an
authors.initials: Y
authors.lastname: Sun
authors.forename: Linghao
authors.initials: L
authors.lastname: He
authors.forename: Xiaoli
authors.initials: X
authors.lastname: Sun
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D017550:Spectroscopy, Fourier Transform Infrared; D015572:Spiramycin / Q000031:analogs & derivatives* / Q000737:chemistry
chemical_list: C033163:acetylspiramycin; D015572:Spiramycin