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Original Articles

Computational Chemical Simulation of Chromatographic Retention of Phenolic Compounds

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Pages 2031-2039 | Received 19 Jan 2003, Accepted 12 Feb 2003, Published online: 16 Aug 2006

References

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  • CAChe™ from Fujitsu (former from Oxford Molecular)
  • Hanai , T. , Koizumi , K. and Kinoshita , T. 2000 . Prediction of retention factors of phenolic and nitrogen‐containing compounds in reversed‐phase liquid chromatography based on log P and pK a obtained by computational chemical calculation . J. Liq. Chromatogr. Rel. Technol. , 23 : 363 – 385 .
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  • Hanai , T. , Koizumi , K. , Kinoshita , T. , Arora , R. and Ahmed , F. 1997 . Prediction of pK a values of phenolic and nitrogen‐containing compounds by computational chemical analysis compared to those measured by liquid chromatography . J. Chromatogr. A , 762 : 55 – 61 .
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