uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
Comparison of theoretical and experimental models for characterizing solvent properties using reversed phase liquid chromatography
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry.
2011 (English)In: Analytica Chimica Acta, ISSN 0003-2670, E-ISSN 1873-4324, Vol. 702, no 1, 37-44 p.Article in journal (Refereed) Published
Abstract [en]

Theoretical and experimental quantitative structure-retention relationships (QSRR) models are useful for characterizing solvent properties and column selectivity in reversed phase liquid chromatography (RPLC). The chromatographic behavior of a model analyte. the herbicide atrazine, in a system derived from nine organic solvents and three chromatographic columns was used for developing QSRR models. Multiple linear regression (MLR) and partial least squares regression (PLSR) were used as statistical approaches. The similarities and differences between linear solvation energy relationships (LSER), and semi-empirical and theoretical molecular models were demonstrated. QSRR models show high predictive power, and can successfully predict retention factor (log k) for new solvents. The models are useful for solvent optimization and reducing time for method development in RPLC. The herbicide atrazine can be readily analyzed at a low level, and all three columns provided good resolution, high-performance and symmetrical peaks. The method is suitable for analysis of atrazine in water samples.

Place, publisher, year, edition, pages
2011. Vol. 702, no 1, 37-44 p.
Keyword [en]
Global LSER, PLSR, QSRR, RPLC, Atrazine
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-160733DOI: 10.1016/j.aca.2011.06.039ISI: 000295245200003OAI: oai:DiVA.org:uu-160733DiVA: diva2:452790
Available from: 2011-10-31 Created: 2011-10-31 Last updated: 2011-10-31Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Nicholls, Ian A.
By organisation
Department of Biochemistry and Organic Chemistry
In the same journal
Analytica Chimica Acta
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 141 hits
ReferencesLink to record
Permanent link

Direct link