Skip to main content
SpringerLink
Log in

Modeling of the first dimensional peak with two modulated sub-peaks in comprehensive two-dimensional gas chromatography

  • Research Paper
  • Published:
Analytical and Bioanalytical Chemistry Aims and scope Submit manuscript

Abstract

According to previous published works, precise modeling of the first dimensional (1D) peak in comprehensive two-dimensional gas chromatography (GC × GC) requires at least 3 modulated sub-peaks (MSP). This requirement is sometimes difficult to meet, e.g., in case of undersampling modulation. In the present work, the feasibility of modeling of the 1D peak with only 2 MSP was demonstrated. The effects of modulation phase (ϕ), modulation period (PM), the peak width (1σ), and the peak shape of the original 1D peak on the accuracy of the proposed method were explored. When employing PM ranging from 6 s ~ 3 s to modulate original peaks with 1σ = 1.2 s ~ 0.6 s, the maximal error of the modeled 1tR is 1.08 s, which is far less than the error generated by employing the largest MSP to estimate the 1tR. The deviation of modeled 1tR increases with the increase of peak shape distortion, and this deviation is ≤ 0.67 s when tailing factor (Tf) in the range of 0.8 to 1.5. The application of the proposed method was demonstrated by assisting identification of a monoterpene in Myrrh sample. The proposed approach could improve the accuracy in calculation of 1tR or 1I and enhance the reliability of compound identification in GC × GC analysis with undersampling modulation.

Graphical abstract

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5

Similar content being viewed by others

Abbreviations

GC:

Gas chromatography

GC × GC:

Comprehensive two-dimensional gas chromatography

MS:

Mass spectrometry

RI:

Retention index

SPME:

Solid-phase micro extraction

TOF:

Time-of-flight

References

  1. Zhu J, Niu Y, Xiao Z. Characterization of the key aroma compounds in Laoshan green teas by application of odour activity value (OAV), gas chromatography-mass spectrometry-olfactometry (GC-MS-O) and comprehensive two-dimensional gas chromatography mass spectrometry (GC × GC-qMS). Food Chem. 2021;339:128136. https://doi.org/10.1016/j.foodchem.2020.128136.

    Article  CAS  PubMed  Google Scholar 

  2. Stilo F, Bicchi C, Reichenbach SE, Cordero C. Comprehensive two-dimensional gas chromatography as a boosting technology in food-omic investigations. J Sep Sci. 2021;44(8):1592–611. https://doi.org/10.1002/jssc.202100017.

    Article  CAS  PubMed  Google Scholar 

  3. Wang X, Meng Q, Song H. Characterization of odor-active compounds in high-salt liquid-state soy sauce after cooking. Food Chem. 2022;373:131460. https://doi.org/10.1016/j.foodchem.2021.131460.

  4. Prodhan MAI, Shi B, Song M, He L, Yuan F, Yin X, et al. Integrating comprehensive two-dimensional gas chromatography mass spectrometry and parallel two-dimensional liquid chromatography mass spectrometry for untargeted metabolomics. Analyst. 2019;144(14):4331–41. https://doi.org/10.1039/c9an00560a.

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  5. Prodhan M, McClain C, Zhang X. Comprehensive Two-Dimensional Gas Chromatography Mass Spectrometry-Based Metabolomics. Adv Exp Med Biol. 2021;1280:57–67. https://doi.org/10.1007/978-3-030-51652-9_4.

    Article  CAS  PubMed  Google Scholar 

  6. Tranchida PQ, Purcaro G, Maimone M, Mondello L. Impact of comprehensive two-dimensional gas chromatography with mass spectrometry on food analysis. J Sep Sci. 2016;39(1):149–61. https://doi.org/10.1002/jssc.201500379.

    Article  CAS  PubMed  Google Scholar 

  7. Tranchida PQ, Franchina FA, Dugo P, Mondello L. Comprehensive two-dimensional gas chromatography-mass spectrometry: Recent evolution and current trends. Mass Spectrom Rev. 2016;35(4):524–34. https://doi.org/10.1002/mas.21443.

    Article  CAS  PubMed  Google Scholar 

  8. Nolvachai Y, McGregor L, Spadafora ND, Bukowski NP, Marriott PJ. Comprehensive Two-Dimensional Gas Chromatography with Mass Spectrometry: Toward a Super-Resolved Separation Technique. Anal Chem. 2020;92(18):12572–8. https://doi.org/10.1021/acs.analchem.0c02522.

    Article  CAS  PubMed  Google Scholar 

  9. Cordero C, Guglielmetti A, Bicchi C, Liberto E, Baroux L, Merle P, et al. Comprehensive two-dimensional gas chromatography coupled with time of flight mass spectrometry featuring tandem ionization: Challenges and opportunities for accurate fingerprinting studies. J Chromatogr A. 2019;1597:132–41. https://doi.org/10.1016/j.chroma.2019.03.025.

    Article  CAS  PubMed  Google Scholar 

  10. von Mühlen C, Marriott PJ. Retention indices in comprehensive two-dimensional gas chromatography. Anal Bioanal Chem. 2011;401(8):2351–60. https://doi.org/10.1007/s00216-011-5247-1.

    Article  CAS  Google Scholar 

  11. Jiang M, Kulsing C, Nolvachai Y, Marriott PJ. Two-Dimensional Retention Indices Improve Component Identification in Comprehensive Two-Dimensional Gas Chromatography of Saffron. Anal Chem. 2015;87(11):5753–61. https://doi.org/10.1021/acs.analchem.5b00953.

    Article  CAS  PubMed  Google Scholar 

  12. Veenaas C, Linusson A, Haglund P. Retention-time prediction in comprehensive two-dimensional gas chromatography to aid identification of unknown contaminants. Anal Bioanal Chem. 2018;410(30):7931–41. https://doi.org/10.1007/s00216-018-1415-x.

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  13. Veenaas C, Haglund P. A retention index system for comprehensive two-dimensional gas chromatography using polyethylene glycols. J Chromatogr A. 2018;1536:67–74. https://doi.org/10.1016/j.chroma.2017.08.062.

    Article  CAS  PubMed  Google Scholar 

  14. Janta P, Pinyo D, Yodta Y, Vasasiri P, Weidenbach M, Pursch M, et al. A multi-location peak parking approach for calculation of second dimensional retention indices for improved volatile compound identification with cryogen-free comprehensive heart-cut two-dimensional gas chromatography. Anal Methods-UK. 2021;13(1):124–32. https://doi.org/10.1039/d0ay01976c.

    Article  CAS  Google Scholar 

  15. Adcock JL, Adams M, Mitrevski BS, Marriott PJ. Peak Modeling Approach to Accurate Assignment of First-Dimension Retention Times in Comprehensive Two-Dimensional Chromatography. Anal Chem. 2009;81(16):6797–804. https://doi.org/10.1021/ac900960n.

    Article  CAS  PubMed  Google Scholar 

  16. Zeng Z, Chin S, Hugel HM, Marriott PJ. Simultaneous deconvolution and re-construction of primary and secondary overlapping peak clusters in comprehensive two-dimensional gas chromatography. J Chromatogr A. 2011;1218(16):2301–10. https://doi.org/10.1016/j.chroma.2011.02.028.

    Article  CAS  PubMed  Google Scholar 

  17. Khummueng W, Harynuk J, Marriott PJ. Modulation ratio in comprehensive two-dimensional gas chromatography. Anal Chem. 2006;78(13):4578–87. https://doi.org/10.1021/ac052270b.

    Article  CAS  PubMed  Google Scholar 

  18. Adam F, Bertoncini F, Coupard V, Charon N, Thiébaut D, Espinat D, et al. Using comprehensive two-dimensional gas chromatography for the analysis of oxygenates in middle distillates: I. Determination of the nature of biodiesels blend in diesel fuel. J Chromatogr A. 2008;1186(1):236–44. https://doi.org/10.1016/j.chroma.2007.12.063.

    Article  CAS  PubMed  Google Scholar 

  19. Adam F, Thiébaut D, Bertoncini F, Courtiade M, Hennion M. Supercritical fluid chromatography hyphenated with twin comprehensive two-dimensional gas chromatography for ultimate analysis of middle distillates. J Chromatogr A. 2010;1217(8):1386–94. https://doi.org/10.1016/j.chroma.2009.11.092.

    Article  CAS  PubMed  Google Scholar 

  20. Pedroso MP, de Godoy LAF, Ferreira EC, Poppi RJ, Augusto F. Identification of gasoline adulteration using comprehensive two-dimensional gas chromatography combined to multivariate data processing. J Chromatogr A. 2008;1201(2):176–82. https://doi.org/10.1016/j.chroma.2008.05.092.

    Article  CAS  PubMed  Google Scholar 

  21. van der Westhuizen R, Ajam M, De Coning P, Beens J, de Villiers A, Sandra P. Comprehensive two-dimensional gas chromatography for the analysis of synthetic and crude-derived jet fuels. J Chromatogr A. 2011;1218(28):4478–86. https://doi.org/10.1016/j.chroma.2011.05.009.

    Article  CAS  PubMed  Google Scholar 

  22. Mogollón NGS, Prata PS, Dos Reis JZ, Neto EVDS, Augusto F. Characterization of crude oil biomarkers using comprehensive two-dimensional gas chromatography coupled to tandem mass spectrometry. J Sep Sci. 2016;39(17):3384–91. https://doi.org/10.1002/jssc.201600418.

    Article  CAS  PubMed  Google Scholar 

  23. Siegler WC, Fitz BD, Hoggard JC, Synovec RE. Experimental Study of the Quantitative Precision for Valve-Based Comprehensive Two-Dimensional Gas Chromatography. Anal Chem. 2011;83(13):5190–6. https://doi.org/10.1021/ac200302b.

    Article  CAS  PubMed  Google Scholar 

  24. Tranchida PQ. Comprehensive two-dimensional gas chromatography: A perspective on processes of modulation. J Chromatogr A. 2018;1536:2–5. https://doi.org/10.1016/j.chroma.2017.04.039.

    Article  CAS  PubMed  Google Scholar 

  25. Davis JM, Stoll DR, Carr PW. Effect of first-dimension undersampling on effective peak capacity in comprehensive two-dimensional separations. Anal Chem. 2008;80(2):461–73. https://doi.org/10.1021/ac071504j.

    Article  CAS  PubMed  Google Scholar 

  26. Seeley JV. Theoretical study of incomplete sampling of the first dimension in comprehensive two-dimensional chromatography. J Chromatogr A. 2002;962(1):21–7. https://doi.org/10.1016/S0021-9673(02)00461-2.

    Article  CAS  PubMed  Google Scholar 

  27. Ong R, Marriott PJ. A review of basic concepts in comprehensive two-dimensional gas chromatography. J Chromatogr Sci. 2002;40(5):276–91. https://doi.org/10.1093/chromsci/40.5.276.

    Article  CAS  PubMed  Google Scholar 

  28. Murphy RE, Schure MR, Foley JP. Effect of sampling rate on resolution in comprehensive two-dimensional liquid chromatography. Anal Chem. 1998;70(8):1585–94. https://doi.org/10.1021/ac971184b.

    Article  CAS  Google Scholar 

  29. Pap TL, Papai Z. Application of a new mathematical function for describing chromatographic peaks. J Chromatogr A. 2001;930(1–2):53–60. https://doi.org/10.1016/S0021-9673(01)01163-3.

    Article  CAS  PubMed  Google Scholar 

  30. Jiang M. Facile Approach for Calculation of Second Dimensional Retention Indices in Comprehensive Two Dimensional Gas Chromatography with Single Injection. Anal Chem. 2019;91(6):4085–91. https://doi.org/10.1021/acs.analchem.8b05717.

    Article  CAS  PubMed  Google Scholar 

  31. Wong YF, Uekane TM, Rezende CM, Bizzo HR, Marriott PJ. Qualitative analysis of Copaifera oleoresin using comprehensive two-dimensional gas chromatography and gas chromatography with classical and cold electron ionisation mass spectrometry. J Chromatogr A. 2016;1477:91–9. https://doi.org/10.1016/j.chroma.2016.11.038.

    Article  CAS  PubMed  Google Scholar 

Download references

Acknowledgements

The author is especially grateful for the support of Professor Philip J. Marriott, as part of the experiment is accomplished in his respectable Lab.

Funding

This research received financial support from University-Industry Collaborative Education Program (No. 202102588008).

Author information

Authors and Affiliations

  1. School of Information Engineering, Wuhan Business University, #816 Dongfeng Avenue, Wuhan, Hubei, 430010, People’s Republic of China

    Hui Mao

  2. School of Pharmacy, Tongji Medical College, Huazhong University of Science & Technology, #13 Hangkong Road, Wuhan, Hubei, 430030, People’s Republic of China

    Ming Jiang

Authors
  1. Hui Mao
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Ming Jiang
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Ming Jiang.

Ethics declarations

Conflict of interest

The authors declare no competing interests.

Additional information

Publisher's note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Published in the topical collection Comprehensive 2D Chromatography with guest editors Peter Q. Tranchida and Luigi Mondello.

Supplementary Information

Rights and permissions

Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Mao, H., Jiang, M. Modeling of the first dimensional peak with two modulated sub-peaks in comprehensive two-dimensional gas chromatography. Anal Bioanal Chem 415, 2425–2434 (2023). https://doi.org/10.1007/s00216-022-04245-7

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s00216-022-04245-7

Keywords

Search

Navigation