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Study on Gas Chromatography Retention Time Variation of Acetic Acid Combined with Quantum Chemical Calculation

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Abstract

Chromatography is a separation method that utilizes differences in intermolecular interactions of the sample components with the mobile and stationary phases as the sample passes through the column. Acetic acid is a compound of focus in the study of pharmaceutical residues and short-chain fatty acids. Gas chromatography using polar capillary columns (DB-WAX) is an effective means of analyzing acetic acid. In one such solvent, dimethyl sulfoxide (DMSO), the retention time of the acetic acid shows a positive linear correlation with an equal volume increase of the DMSO solvent. We used the quantum chemistry calculation programs ORCA 5.0 and Multiwfn 3.7 with the DFT M062X/6-311 +  + G(3d,2p) method to calculate the chromatographic separation parameters. We then analyzed formic acid for comparison and found the retention time of formic acid in the DB-WAX capillary column was longer than that of acetic acid. The retention time variation of formic acid in DMSO solvent compared with aqueous solvent was longer than that of acetic acid; the reason for this observation is that their retention time variation in DMSO solvent was related to the formation of strong hydrogen bonds. There are currently few studies focusing on quantum chemical calculations in chromatographic separations. Our studies using gas chromatography analysis and quantum chemical calculations explain the reasons for retention time variations.

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Authors and Affiliations

  1. Department of Chemistry School of Mathematics and Natural Science, Mongolian National University of Education, Ulaanbaatar, 14191, Mongolia

    Mu Ren & Narantsogt Natsagdorj

  2. Department of Academic Affairs, Hulunbuir University, Hulunbuir, 021008, China

    Ao Rigele

  3. Department of Chemistry, School of Arts and Sciences, National University of Mongolia, Ulaanbaatar, 14200, Mongolia

    Sarangerel Davaasambuu

  4. Agilent Technologies China Co Ltd, Beijing, 100102, China

    Na Shun

  5. Department of Literature, School of Social Sciences and Humanities, Mongolian National University of Education, Ulaanbaatar, 14191, Mongolia

    Narmandakh Purev

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  1. Mu Ren
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  4. Na Shun
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  5. Narantsogt Natsagdorj
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Contributions

Mu Ren, Na Shun, and Sarangerel Davaasambuu wrote the main manuscript text; Ao Rigele, Narantsogt Natsagdorj, and Narmandakh Purev prepared all of the figures. All authors reviewed the manuscript.

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Correspondence to Mu Ren.

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Ren, M., Rigele, A., Davaasambuu, S. et al. Study on Gas Chromatography Retention Time Variation of Acetic Acid Combined with Quantum Chemical Calculation. Chromatographia 86, 3–11 (2023). https://doi.org/10.1007/s10337-022-04220-5

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  • DOI: https://doi.org/10.1007/s10337-022-04220-5

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