Skip to main content

Chromatography in silico, basic concept in reversed-phase liquid chromatography

Analytical and Bioanalytical Chemistry volume 382, pages 708–717 (2005)Cite this article

Abstract

Basic phenomena in reversed-phase liquid chromatography have been quantitatively analyzed using a computational chemical calculation. Pyridine interacted with an ionized silica surface under neutral conditions. Alkyl-chain length affected the contact surface area with an analyte. Steric hindrance was demonstrated using a model graphitic carbon phase and unsaturated alkenes. Quantitative structure–retention relationships in reversed-phase liquid chromatography were demonstrated for phenolic compounds and acidic and basic drugs. The correlations between predicted and measured retention factors were satisfactory. Dissociation constants were derived from the atom partial charge and used to predict retention factors of partially ionized compounds.

This is a preview of subscription content, access via your institution.

Access options

Buy single article

Instant access to the full article PDF.

USD 39.95

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

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7
Fig. 8
Fig. 9
Fig. 10
Fig. 11
Fig. 12

References

  1. Hanai T (ed) (1999) HPLC A practical guide. Royal Chemical Society, Cambridge

    Google Scholar 

  2. Hanai T (1995) Encyclopedia of analytical science. Academic Press, London, pp 2558–2567

    Google Scholar 

  3. Hanai T (1996) In: Hatano H, Hanai T (eds) Advances in liquid chromatography. World Scientifics, Singapore, pp 307–327

    Google Scholar 

  4. Hanai T in Brown PR, Grushka E (eds) (2000) Advances in chromatography, vol 40. pp 315–357

  5. Berendsen GE, Galan LD (1980) J Chromatogr 196:21–37

    Google Scholar 

  6. Hanai T (2004) J Chromatogr A 1027:279–287

    Google Scholar 

  7. Hanai T, Miyazaki R, Koseki A, Kinoshita T (2004) J Chromatogr Sci 42:354–360

    Google Scholar 

  8. Hanai T (2004) Presented at 27th international symposium in capillary chromatography, Riva del Garda, 2004

  9. McGraw KJ, Hill GF, Stradi R, Parker RS (2001) Physiol Biochem Zool 74:843–852

    Article  CAS  PubMed  Google Scholar 

  10. McGraw KJ, Hill GF, Stradi R, Parker RS (2002) Comp Biochem Physiol B 131:261–269

    Article  CAS  PubMed  Google Scholar 

  11. Hanai T (2003) J Chromatogr A 989:183–196

    Google Scholar 

  12. Hanai T (2004) J Chromatogr A 1030:13–16

    Google Scholar 

  13. Hanai T, Mizutani Chi, Homma H (2003) J Liq Chromatogr Rel Technol 26:2031–2039

    Google Scholar 

  14. Hanai T (2005) J Chromatogr A (in press)

Download references

Author information

Authors and Affiliations

  1. Health Research Foundation, Institut Pasteur 5F, Sakyo, Kyoto

    Toshihiko Hanai

Authors
  1. Toshihiko Hanai
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Toshihiko Hanai.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Hanai, T. Chromatography in silico, basic concept in reversed-phase liquid chromatography. Anal Bioanal Chem 382, 708–717 (2005). https://doi.org/10.1007/s00216-005-3069-8

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s00216-005-3069-8

Keywords

  • QSRR
  • Computational chemistry
  • Liquid chromatography
  • Molecular mechanics
  • Atom partial charge
  • pKa