Abstract
Despite the constant improvement of complex computer algorithms for the calculation of gas chromatographic retention indices (RIs), the simplest methods for their evaluation based on linear correlations between the indices of structural analogs from different taxonomic groups, RI1 ≈ aRI2 + b, remain important. It is shown that symbatic variations of the first numerical differences of retention indices, \(\Delta _{{{\text{RI}}}}^{1}\) = RIn + 1 – RIn (equivalent to the first derivatives of the retention indices with respect to the structural parameter varied in the group), are the conditions of correctness for such correlations in the simplest groups (substituted methanes). A monotonic variation of \(\Delta _{{{\text{RI}}}}^{1}\) in one of the groups with the presence of extrema in the other group is an unequivocal sign of the absence of a linear correlation between retention indices. If the values of \(\Delta _{{{\text{RI}}}}^{1}\) in one of the groups increase and decrease in the other, the ranking order of compounds in any one of them should be reversed. It is shown that the simplest relationship RI1 ≈ aRI2 + b is also applicable to more complex taxonomic groups (substituted ethanes, benzenes, and naphthalenes), and it allows one not only to estimate the RIs of compounds not yet characterized but also to refine known reference data.
Similar content being viewed by others
Notes
Topological analogs of substituted methanes are, for example, substituted silanes.
REFERENCES
The NIST Mass Spectral Library (NIST/EPA/NIH EI MS Library, 2020 Release). Software/Data Version; NIST Standard Reference Database no. 69, Gaithersburg, MD: Natl. Inst. Standards Technol., 2020. http://webbook.nist.gov. Accessed September 2022.
Pompe, M. and Novic, M., J. Chem. Inf. Comput. Sci., 1999, vol. 39, no. 1, p. 59. https://doi.org/10.1021/ci980036z
Farkas, O., Heberger, K., and Zenkevich, I.G., Chemom. Intell. Lab. Syst., 2004, vol. 72, p. 173.
Heberger, K., J. Chromatogr. A, 2007, vol. 1158, p. 273. https://doi.org/10.1016/chroma.2007.03.108
Matyushin, D. and Buryak, A., IEEE Access, 2020, vol. 8, p. 223140. https://doi.org/10.1109/ACCESS.2020.3045047
Matyshin, D.D., Sholokhova, A.Yu., and Buryak, A.K., Int. J. Mol. Sci., 2021, vol. 22, p. 13. https://doi.org/10.3390/ijms22179194
Idroes, R., Noviandy, T.R., Maulana, A., Syhendra, R., Sasmita, N.R., Muslem, M., Idroes, G.M., Kemala, P., and Irvanizam, I., Int. Rev. Model. Simul., 2021, vol. 14, no. 2, p. 137. https://doi.org/10.15866/iremos.v14i2.20460
Qu, C., Schneider, B.I., Kearsley, A.J., Keyrouz, W., and Allison, T.C., J. Chromatogr. A, 2021, vol. 1646, p. 462100. https://doi.org/10.1016/j.chroma.2021.462100
Zhang, X., Shi, L., Ding, L., Sun, Z., Song, L., Qu, H., and Sun, T., J. Chromatogr. Sep. Technol., 2015, vol. 6, no. 7, p. 7. https://doi.org/10.4172/2157-7064.1000306
Stein, S.E., Babushok, V.I., Brown, R.L., and Linstrom, P.J., J. Chem. Inf. Model., 2007, vol. 47, p. 975. https://doi.org/10.1021/ci600548y
Zenkevich, I.G., Eliseenkov, E.V., and Kasatochkin, A.N., Russ. J. Phys. Chem. A, 2013, vol. 54, no. 3, p. 505. https://doi.org/10.1134/S0022476613030050
Zenkevich, I.G., J. Struct. Chem., 1994, vol. 35, no. 6, p. 906.
Zenkevich, I.G., J. High Resolut. Chromatogr. Chromatogr. Commun., 1998, vol. 21, no. 10, p. 565.
Zenkevich, I.G., J. Struct. Chem., 1996, vol. 37, no. 4, p. 674.
Waggott, A. and Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs)—Part II, 1984. http://dwi.defra.gov.uk/research/completed/research/reports/dwi0383.pdf. Accessed August 2022.
Yasuhara, A., Morita, M., and Fuwa, K., J. Chromatogr. A, 1985, vol. 328, p. 35. https://doi.org/10.1016/S0021-9673(01)87374-X
Zenkevich, I.G., Russ. J. Phys. Chem. A, 2021, vol. 95, no. 5, p. 894. https://doi.org/10.1134/S0036024421040294
Zenkevich, I.G. and Baranov, D.A., J. Anal. Chem., 2023, vol. 78, no. 1, p. 67.
Linnik, Yu.V., Metod naimen’shikh kvadratov i osnovy teorii obrabotki nablyudenii (The Least Squares Method and the Basics of the Theory of Processing Observations), Moscow: Fizmatgiz, 1958.
Zenkevich, I.G., Russ. J. Phys. Chem. A, 2021, vol. 95, p. 1720. https://doi.org/10.1134/S003602442107030X
Szekely, T., Nefedov, O.M., Gazzo, G., Shinyayav, V.I., and Fritz, D., Acta Chem. Acad. Sci. Hung., 1967, vol. 54, nos. 3–4, p. 241.
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
The authors declare that they have no conflicts of interest.
Additional information
Translated by V. Makhlyarchuk
Rights and permissions
About this article
Cite this article
Zenkevich, I.G. Linear Correlations of the Gas Chromatographic Retention Indices of Compounds from Various Taxonomic Groups. J Anal Chem 78, 766–775 (2023). https://doi.org/10.1134/S1061934823040160
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1061934823040160