| Title: | Modeling the effect of temperature on solid-phase microextraction of volatile organic compounds from air by polydimethylsiloxane coating using finite element analysis |
| Author(s): | Kapar A; Muratuly A; Orazbayeva D; Bakaikina NV; Bukenov B; Kenessov B; |
| Address: | "Center of Physical Chemical Methods of Research and Analysis, Al-Farabi Kazakh National University, Almaty, Kazakhstan. Center of Physical Chemical Methods of Research and Analysis, Al-Farabi Kazakh National University, Almaty, Kazakhstan; Athletes' Anti-Doping Laboratory, Almaty, Kazakhstan. Center of Physical Chemical Methods of Research and Analysis, Al-Farabi Kazakh National University, Almaty, Kazakhstan. Electronic address: bkenesov@cfhma.kz" |
| DOI: | 10.1016/j.aca.2022.339431 |
| ISSN/ISBN: | 1873-4324 (Electronic) 0003-2670 (Linking) |
| Abstract: | "A development of analytical methods based on solid-phase microextraction (SPME) is a very time- and labor-consuming task. The finite element methods have found a wide application in SPME modeling for faster and more accurate optimization of analytical methods. In this work, a computational model for predicting the effect of temperature on extraction of VOCs from air onto SPME coating based on polydimethylsiloxane (PDMS) has been developed using COMSOL Multiphysics(R) (CMP) software. Most suitable methods and models for estimating the diffusion coefficients of analytes in air and coating, and coating-air distribution constants of the analytes at different extraction temperatures were chosen. The Fuller method was chosen for calculating diffusion coefficients of analytes in air due to its simplicity and reliability. Coating-air distribution constants at different temperatures were estimated using van't Hoff equation. A combination of inverse gas chromatography on a capillary column with a similar stationary phase for estimating diffusion coefficients and linear temperature programmed retention indices (LTPRI) for estimating coating-air distribution constants at initial temperature were chosen for modeling purposes because in most cases it provided lowest values of root-mean-square difference from experimental extraction profiles from 125 mL bulb at 25 and 40 degrees C. The developed model can be recommended for faster and simpler optimization of the methods of air sampling using PDMS SPME fiber. It can also be used for obtaining extraction profiles at fluctuating temperatures" |
| Keywords: | Dimethylpolysiloxanes Finite Element Analysis Reproducibility of Results *Solid Phase Microextraction Temperature *Volatile Organic Compounds COMSOL Multiphysics Diffusion coefficient Distribution constant Modeling Polydimethylsiloxane Solid-phase microex; |
| Notes: | "MedlineKapar, Anel Muratuly, Aset Orazbayeva, Dina Bakaikina, Nadezhda V Bukenov, Bauyrzhan Kenessov, Bulat eng Netherlands 2022/01/30 Anal Chim Acta. 2022 Feb 22; 1195:339431. doi: 10.1016/j.aca.2022.339431. Epub 2022 Jan 4" |
