UniqPy: A tool for estimation of short-chain fatty acids composition by gas-chromatography/mass-spectrometry with headspace extraction.

Autor: Konanov DN; Federal Research and Clinical Center of Physical and Chemical Medicine, Federal Medical and Biological Agency of Russia, ul. Malaya Pirogovskaya, d. 1s3, 119435 Moscow, Russian Federation. Electronic address: konanovdmitriy@gmail.com., Zakharzhevskaya NB; Federal Research and Clinical Center of Physical and Chemical Medicine, Federal Medical and Biological Agency of Russia, ul. Malaya Pirogovskaya, d. 1s3, 119435 Moscow, Russian Federation. Electronic address: natazaha@gmail.com., Kardonsky DA; Federal Research and Clinical Center of Physical and Chemical Medicine, Federal Medical and Biological Agency of Russia, ul. Malaya Pirogovskaya, d. 1s3, 119435 Moscow, Russian Federation., Zhgun ES; Federal Research and Clinical Center of Physical and Chemical Medicine, Federal Medical and Biological Agency of Russia, ul. Malaya Pirogovskaya, d. 1s3, 119435 Moscow, Russian Federation., Kislun YV; Federal Research and Clinical Center of Physical and Chemical Medicine, Federal Medical and Biological Agency of Russia, ul. Malaya Pirogovskaya, d. 1s3, 119435 Moscow, Russian Federation., Silantyev AS; Federal Research and Clinical Center of Physical and Chemical Medicine, Federal Medical and Biological Agency of Russia, ul. Malaya Pirogovskaya, d. 1s3, 119435 Moscow, Russian Federation., Shagaleeva OY; Federal Research and Clinical Center of Physical and Chemical Medicine, Federal Medical and Biological Agency of Russia, ul. Malaya Pirogovskaya, d. 1s3, 119435 Moscow, Russian Federation., Krivonos DV; Federal Research and Clinical Center of Physical and Chemical Medicine, Federal Medical and Biological Agency of Russia, ul. Malaya Pirogovskaya, d. 1s3, 119435 Moscow, Russian Federation., Troshenkova AN; Federal Research and Clinical Center of Physical and Chemical Medicine, Federal Medical and Biological Agency of Russia, ul. Malaya Pirogovskaya, d. 1s3, 119435 Moscow, Russian Federation., Govorun VM; Federal Research and Clinical Center of Physical and Chemical Medicine, Federal Medical and Biological Agency of Russia, ul. Malaya Pirogovskaya, d. 1s3, 119435 Moscow, Russian Federation., Ilina EN; Federal Research and Clinical Center of Physical and Chemical Medicine, Federal Medical and Biological Agency of Russia, ul. Malaya Pirogovskaya, d. 1s3, 119435 Moscow, Russian Federation.
Jazyk: angličtina
Zdroj: Journal of pharmaceutical and biomedical analysis [J Pharm Biomed Anal] 2022 Apr 01; Vol. 212, pp. 114681. Date of Electronic Publication: 2022 Feb 19.
DOI: 10.1016/j.jpba.2022.114681
Abstrakt: Short-chain fatty acids are metabolites widely presented in many natural sources, including human feces and blood. Estimation of their composition is a common procedure, usually performed using nuclear magnetic resonance or gas chromatography with a flame ionization detector. However, the commonly used methods often depend on specific sample preparation, such as filtration and homogenization. The gas-chromatography/mass-spectrometry (GC/MS) method with headspace extraction allows sample preparation to be kept to a minimum regardless of the physical state of the sample, which can be potentially useful in metabolomics research of complex natural samples such as blood or feces. In this work, we have demonstrated the applicability of Headspace GC-MS for estimating short chain fatty acid (SCFA) composition. The main problem here is the complex, non-linear dependence between the composition of the compounds in the source phase and the relative pressures in the vapor phase, which are directly measured by this method. We have implemented a thermodynamic model that performs the reverse transformation of relative abundances in the vapor phase to relative concentrations in the liquid phase, and have tested it on some synthetic SCFA mixtures. The developed method is available as a pip package called UniqPy and can be used to describe liquid-vapor equilibrium for any multicomponent system if a sufficient amount of training data is provided. The gas chromatography method with headspace extraction in conjunction with the UniqPy data transformation showed satisfactory quantification accuracy for propionic acid, butyric acid, isobutyric acid, and valeric acid (R-squared > 0.96). The applicability of the method was additionally demonstrated on a series of fecal samples.
(Copyright © 2022 Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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