Effective development of analytical methods for environmental objects based on vapor-phase solid-phase microextraction using computer modeling
Project of the Ministry of Education and Science of the Republic of Kazakhstan AP08052684
Project of the Ministry of Education and Science of the Republic of Kazakhstan AP08052684
Environmental monitoring in Kazakhstan is quite ineffective due to the high cost of analysis, leading to inefficient management of environmental issues and decision-making. Headspace solid-phase microextraction (HS-SPME) is one of the most cost-effective and promising methods for sampling and preparing samples for the determination of organic pollutants in environmental objects. Despite many advantages, certified analytical methods for environmental objects based on HS-SPME are unavailable for most combinations of analytes and sample types, mainly due to the complex and costly process of optimizing numerous HS-SPME parameters. Computer modeling conducted using COMSOL Multiphysics has proven effective for obtaining analyte extraction profiles with various extraction geometries and distribution constants. However, currently, there are no models to predict the influence of many important extraction parameters, and optimization still requires a substantial amount of experimental work.
This project aims to develop a computer model for the rapid optimization of the most important HS-SPME parameters without substantial experimental work. Models described in the literature for predicting the distribution constants of organic compounds between various extraction coatings and air, air and aqueous solutions will be evaluated for suitability and accuracy. The influence of temperature, pressure, ionic strength, and polarity index on distribution constants and diffusion coefficients will be studied experimentally, and the results will be used to select the most accurate theoretical models and improve them. The project may lead to a breakthrough in the development of cost-effective analytical methods based on HS-SPME for scientific and other purposes.
Improving the efficiency of developing analytical methods for environmental objects based on solid-phase microextraction using computer modeling. The computer model will be based on the current theoretical foundation and dependencies obtained experimentally within this project.
A computer model will be developed for the effective optimization of environmental analysis methods based on vapor-phase solid-phase microextraction. The developed model will be used for faster and cheaper development of cost-effective analysis methods based on VP-SPME, competing with traditional methods in terms of detection limits, accuracy, and precision. Analytical laboratories will be able to optimize SPME-based methods without involving external developers.
Cost-effective methods based on VP-SPME, optimized using the developed computer model, will reduce costs for environmental monitoring and make it more efficient for collecting large volumes of data and more effective decision-making, which will improve public health, quality of life, and reduce financial losses from environmental pollution, which for Kazakhstan are estimated at approximately one billion US dollars per year.
The project may lead to a breakthrough in the development of cost-effective analysis methods and a rapid increase in the number of analysis methods based on VP-SPME used for scientific and other purposes. An improvement in SPME theory is expected. The developed computational model can be adapted for use with other sample matrices and analytes.
As part of the project, new computer models for solid-phase microextraction of volatile organic compounds from air, water, and soil have been developed. The developed computer models allow for the rapid optimization of important parameters of solid-phase microextraction and the development of more sensitive, accurate, and "green" methods based on it without significant experimental work. They are recommended for optimizing the parameters of solid-phase microextraction in the development of analytical methods to reduce detection limits, shorten analysis time, and increase accuracy. The developed models can be implemented in research laboratories engaged in the development of new analytical methods for environmental objects - they will significantly reduce the costs of developing new analytical methods based on solid-phase microextraction.
If you are interested in using the developed model, please contact the project leader Bulat Nurlanovich Kenessov at bkenesov@cfhma.kz. We are continuously looking for companies ready to commercialize and implement the laboratory's developments.
1. Kenessov B., Muratuly A., 2022. Evaluation of the vacuum effect on headspace solid-phase microextraction of volatile organic compounds from aqueous samples using finite element analysis modeling. Chemrxiv. https://doi.org/10.26434/chemrxiv-2022-v073h
1. Modeling of solid-phase microextraction (SPME) of BTEX from air sample by PDMS coating. YouTube video
2. Modeling headspace solid-phase microextraction of benzene from water by porous coating in COMSOL. YouTube video
3. Modeling SPME with COMSOL Multiphysics: Interactive lecture.
4. Optimization of Solid-Phase Microextraction of Volatile Organic Compounds from Environmental Samples using COMSOL Multiphysics: Interactive lecture.
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