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

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 u...

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Bibliographic Details
Published in:	Journal of pharmaceutical and biomedical analysis Vol. 212; p. 114681
Main Authors:	Konanov, Dmitry N., Zakharzhevskaya, Natalya B., Kardonsky, Dmitry A., Zhgun, Elena S., Kislun, Yuri V., Silantyev, Artemy S., Shagaleeva, Olga Yu, Krivonos, Danil V., Troshenkova, Alexandra N., Govorun, Vadim M., Ilina, Elena N.
Format:	Journal Article
Language:	English
Published:	England Elsevier B.V 01-04-2022
Subjects:	Fatty Acids - analysis Fatty Acids, Volatile - analysis Feces - chemistry Flame Ionization Gas Chromatography-Mass Spectrometry - methods Headspace GC-MS Humans Metabolomics - methods Short chain fatty acids UNIQUAC UNIQUAC Headspace GC-MS Short chain fatty acids
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Summary:	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. •UniqPy is a novel tool designed to predict the compounds composition in the source sample based on vapor phase data.•Satisfactory quantification accuracy of the UNIQUAC model applied to Headspace GC-MS data was demostrated on the main SCFAs.•UNIQUAC model trained on synthetic data can be applied to analyze samples of more complex nature such as feces.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	0731-7085 1873-264X
DOI:	10.1016/j.jpba.2022.114681