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Quantitative Structure - Retention Relationship study of benzodiazepines using adaptive neuro fuzzy inference system as feature selection method
, Article QSAR and Combinatorial Science ; Volume 27, Issue 4 , 2008 , Pages 407-416 ; 1611020X (ISSN) ; Kyani, A ; Afsari Mamaghani, S ; Ghadiri Bidhendi, A ; Sharif University of Technology
2008
Abstract
A Quantitative Structure-Retention Relationship (QSRR) study of 32 benzodiazepines is performed in this work. Two feature selection methods of Adaptive Neuro Fuzzy Inference System (ANFIS) and a stepwise regression approach adopted for the Multiple Linear Regressions (MLR) were used to predict the Liquid Chromatography-Mass Spectrometry (LC-MS) Retention Time (RT) of these compounds on a Xterra MS C-18 stationary phase. ANFIS and MLR methods were used as variable selection tools and a neural network was employed for predicting the RTs. Tbree descriptors of 3D-MoRSE-signal 06/weighted by atomic polarizabilities (Mor06p), Radial Distribution Function-1.0/weighted by atomic van der Waals...
Quantitative in vivo microsampling for pharmacokinetic studies based on an integrated solid-phase microextraction system
, Article Analytical Chemistry ; Volume 79, Issue 12 , 2007 , Pages 4507-4513 ; 00032700 (ISSN) ; Eshaghi, A ; Musteata, F. M ; Ouyang, G ; Pawliszyn, J ; Sharif University of Technology
2007
Abstract
An integrated microsampling approach based on solid-phase microextraction (SPME) was developed to provide a complete solution to highly efficient and accurate pharmacokinetic studies. The microsampling system included SPME probes that are made of poly(ethylene glycol) (PEG) and C18-bonded silica, a fast and efficient sampling strategy with accurate kinetic calibration, and a high-throughput desorption device based on a modified 96-well plate. The sampling system greatly improved the quantitative capability of SPME in two ways. First, the use of the C18-bonded silica/PEG fibers minimized the competition effect from analogues of the target analytes in a complicated sample matrix such as blood...