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Adsorption Isotherm Parameter Estimation in Nonlinear Liquid Chromatography
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Matematisk-datavetenskapliga sektionen, Institutionen för informationsteknologi, Avdelningen för teknisk databehandling. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Matematisk-datavetenskapliga sektionen, Institutionen för informationsteknologi, Numerisk analys.
2005 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
Abstract [en]

This thesis concerns the development and validation of methods for the industrially important area of adsorption isotherm parameter estimation in preparative, nonlinear high performance liquid chromatography (HPLC). Preparative chromatography is a powerful separation method to get pure compounds from more or less complex liquid mixtures, e.g., mixtures of mirror-image molecules. Computer simulations can be used to optimize preparative chromatography, but then competitive adsorption isotherm parameters are usually required. Here two methods to estimate adsorption isotherm parameters are treated: (i) the perturbation peak (PP) method and (ii) the inverse method (IM).

A new theory for the PP method was derived and led to a new injection technique which was validated experimentally. This injection technique solved the severe problem with vanishing peaks and enabled us to use the PP method to estimate binary competitive adsorption isotherms valid over a broad concentration range. Also, the injection technique made it possible to estimate competitive adsorption isotherms for a quaternary mixture for the first time. Finally, an interesting perturbation peak phenomenon, known as the “Helfferich Paradox”, was experimentally verified for the first time.

The IM is a relatively new method to determine adsorption isotherm parameters. It has the advantage of requiring very small samples, but also requires an advanced computer algorithm. An improved implementation of this computer algorithm was developed and tested experimentally. Also, a variant of the IM called “the inverse method on plateaus” was tested experimentally and the estimated adsorption isotherm parameters were shown to be valid over a broader concentration range than those estimated with the standard IM.

sted, utgiver, år, opplag, sider
Uppsala: Acta Universitatis Upsaliensis , 2005. , s. 24
Serie
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 96
Emneord [en]
High performance liquid chromatography (HPLC), Preparative chromatography, Competitive adsorption isotherm parameters, Perturbation peak (PP) method, Inverse method (IM), Computer simulation, Parameter estimation, Numerical method
HSV kategori
Forskningsprogram
Beräkningsvetenskap
Identifikatorer
URN: urn:nbn:se:uu:diva-5971ISBN: 91-554-6355-X (tryckt)OAI: oai:DiVA.org:uu-5971DiVA, id: diva2:167042
Disputas
2005-10-19, Room B21, Uppsala Biomedical Centre, Husargatan 3, Uppsala, 10:15 (engelsk)
Opponent
Veileder
Tilgjengelig fra: 2005-09-27 Laget: 2005-09-27 Sist oppdatert: 2018-01-23bibliografisk kontrollert
Delarbeid
1. Theoretical and experimental study of binary perturbation peaks with focus on peculiar retention behaviour and vanishing peaks in chiral liquid chromatography
Åpne denne publikasjonen i ny fane eller vindu >>Theoretical and experimental study of binary perturbation peaks with focus on peculiar retention behaviour and vanishing peaks in chiral liquid chromatography
2003 (engelsk)Inngår i: Journal of Chromatography A, ISSN 0021-9673, E-ISSN 1873-3778, Vol. 991, s. 31-45Artikkel i tidsskrift (Fagfellevurdert) Published
Emneord
perturbation method, adsorption isotherms, enantiomer separation, retention behaviour
HSV kategori
Identifikatorer
urn:nbn:se:uu:diva-91957 (URN)10.1016/S0021-9673(03)00213-9 (DOI)
Tilgjengelig fra: 2004-09-01 Laget: 2004-09-01 Sist oppdatert: 2018-01-23bibliografisk kontrollert
2. Validation of the Accuracy of the Perturbation Peak Method for Determination of Single and Binary Adsorption Isotherm Parameters in LC
Åpne denne publikasjonen i ny fane eller vindu >>Validation of the Accuracy of the Perturbation Peak Method for Determination of Single and Binary Adsorption Isotherm Parameters in LC
2004 (engelsk)Inngår i: Analytical Chemistry, ISSN 0003-2700, E-ISSN 1520-6882, Vol. 76, s. 4856-4865Artikkel i tidsskrift (Fagfellevurdert) Published
HSV kategori
Identifikatorer
urn:nbn:se:uu:diva-91958 (URN)10.1021/ac0497407 (DOI)
Tilgjengelig fra: 2004-09-01 Laget: 2004-09-01 Sist oppdatert: 2018-01-23bibliografisk kontrollert
3. Validation of the Accuracy of the Perturbation Peak Method for Determination of Multicomponent Adsorption Isotherm Parameters in LC
Åpne denne publikasjonen i ny fane eller vindu >>Validation of the Accuracy of the Perturbation Peak Method for Determination of Multicomponent Adsorption Isotherm Parameters in LC
2004 (engelsk)Inngår i: Analytical Chemistry, ISSN 0003-2700, E-ISSN 1520-6882, Vol. 76, s. 5472-5478Artikkel i tidsskrift (Fagfellevurdert) Published
HSV kategori
Identifikatorer
urn:nbn:se:uu:diva-91959 (URN)10.1021/ac049632k (DOI)
Tilgjengelig fra: 2004-09-01 Laget: 2004-09-01 Sist oppdatert: 2018-01-23bibliografisk kontrollert
4. Experimental Proof of a Chromatographic Paradox: Are the injected molecules in the peak?
Åpne denne publikasjonen i ny fane eller vindu >>Experimental Proof of a Chromatographic Paradox: Are the injected molecules in the peak?
2004 (engelsk)Inngår i: Analytical Chemistry, ISSN 0003-2700, E-ISSN 1520-6882, Vol. 76, s. 953-958Artikkel i tidsskrift (Fagfellevurdert) Published
HSV kategori
Identifikatorer
urn:nbn:se:uu:diva-96953 (URN)10.1021/ac030268j (DOI)
Tilgjengelig fra: 2008-04-04 Laget: 2008-04-04 Sist oppdatert: 2018-01-23bibliografisk kontrollert
5. An improved algorithm for solving inverse problems in liquid chromatography
Åpne denne publikasjonen i ny fane eller vindu >>An improved algorithm for solving inverse problems in liquid chromatography
2006 (engelsk)Inngår i: Computers and Chemical Engineering, ISSN 0098-1354, E-ISSN 1873-4375, Vol. 30, s. 1381-1391Artikkel i tidsskrift (Fagfellevurdert) Published
Emneord
inverse problem, inverse method, PDE, liquid chromatography (LC), adsorption isotherms
HSV kategori
Identifikatorer
urn:nbn:se:uu:diva-95291 (URN)10.1016/j.compchemeng.2006.03.004 (DOI)000239163300005 ()
Tilgjengelig fra: 2006-12-22 Laget: 2006-12-22 Sist oppdatert: 2018-01-23bibliografisk kontrollert
6. Accurate and rapid estimation of adsorption isotherms in liquid chromatography using the inverse method on plateaus
Åpne denne publikasjonen i ny fane eller vindu >>Accurate and rapid estimation of adsorption isotherms in liquid chromatography using the inverse method on plateaus
2005 (engelsk)Inngår i: Journal of Chromatography A, ISSN 0021-9673, E-ISSN 1873-3778, Vol. 1099, s. 167-174Artikkel i tidsskrift (Fagfellevurdert) Published
Emneord
inverse method, numerical method, LC, competitive adsorption isotherms
HSV kategori
Identifikatorer
urn:nbn:se:uu:diva-95292 (URN)10.1016/j.chroma.2005.10.043 (DOI)
Tilgjengelig fra: 2006-12-22 Laget: 2006-12-22 Sist oppdatert: 2018-01-23bibliografisk kontrollert

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