Determination of parameters for the steric mass action model—A comparison between two approaches

Osberghaus, Anna; Hepbildikler, Stefan; Nath, S.; Haindl, Markus; Lieres, Eric von; Hubbuch, Jürgen

doi:10.1016/j.chroma.2012.02.004

Cited by 78 publications

(53 citation statements)

References 29 publications

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“…In both cases, the model parameters are regressed to a limited number of experimental measurements. For ion exchange chromatography several isotherm models are available including Langmuir [1][2][3][4][5], steric mass action (SMA) [6][7][8], and statistical thermodynamic (ST) models [9][10][11]. Similarly, various rate models are available including models that assume the adsorption is kinetically limited, lumped rate models based on a linear driving force approximation, and the general rate model that describes the detailed mechanisms associated with diffusional mass transfer [12][13][14].…”

Section: Introductionmentioning

confidence: 99%

“…However, such an approach can be limited to predicting conditions that are close to those used to fit the elution peaks if the isotherm model applied does not describe faithfully adsorption equilibrium over a broader range of conditions. For example, Osberghaus et al [8] observed that different isotherm parameters were determined dependent on whether they were obtained by regressing the results of independent gradient elution and frontal analysis experiments or by fitting a mechanistic model directly to overloaded chromatographic data. The authors determined that although the model parameters could be adjusted to yield an accurate representation of an elution peak, the isotherm parameters were dependent on column characteristics, suggesting that these parameters were not true thermodynamic properties.…”

Section: Introductionmentioning

confidence: 99%

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Systematic interpolation method predicts protein chromatographic elution from batch isotherm data without a detailed mechanistic isotherm model

Creasy

Barker

Yan

et al. 2015

Biotechnology Journal

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A method is developed to predict protein chromatographic behavior from batch isotherm using a a systematic empirical interpolation (EI) scheme and without relying on a mechanistic description of the dependence of protein binding on protein and salt concentration. Coupled with a lumped kinetic model with rate parameters determined from HETP measurements for non-binding conditions, the EI scheme is used to numerically predict the column behavior. For two experimental cation exchange systems considered in this work, lysozyme on SP-Sepharose-FF and a monoclonal antibody on POROS XS, predictions based on the EI scheme are in excellent agreement with experimental elution profiles under highly overloaded conditions without using any adjustable parameters. A qualitative study of the sensitivity of predicting protein elution profiles to the precision, granularity, and extent of the batch adsorption data is conducted. Based on the results for a hypothetical system, whose properties are comparable to those found in practice for protein cation exchange chromatography the results of this show that the interpolation scheme is relatively insensitive, requiring only that the ranges of protein and salt concentrations in the experimental dataset overlap those under which the protein actually elutes from the column and along with a 10% measurement precision.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Systematic interpolation method predicts protein chromatographic elution from batch isotherm data without a detailed mechanistic isotherm model

Creasy

Barker

Yan

et al. 2015

Biotechnology Journal

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“…for cytochrome c (53.4) and Osberghaus et al. for lysozyme (29.7–36.8) and cytochrome c (28.7–40.8) .…”

Section: Resultsmentioning

confidence: 94%

Deconvolution of high‐throughput multicomponent isotherms using multivariate data analysis of protein spectra

Baumann

Huuk

Hahn

et al. 2015

Engineering in Life Sciences

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Gaining a more profound understanding of biopharmaceutical downstream processes is a key demand of the Quality by Design (QbD) guidelines. One of the most dominant approaches to gain process understanding is the extensive use of experimental high‐throughput formats, such as batch chromatography on robotic liquid handling stations. Using these high‐throughput experimental formats, the generation of numerous samples poses an enormous problem to subsequent analytical techniques. Here, a high‐throughput case study for batch chromatographic multicomponent isotherms is presented. To debottleneck the subsequent analytics, a noninvasive technique using UV spectra and multivariate statistics was adapted to a batch chromatographic format. Using this approach, it was possible to integrate the entire analytical setup into the robotic workflow. As a case study, batch isotherms for sulfopropyl sepharose fast flow and the model proteins cytochrome c and lysozyme at various pH values and ionic strengths were recorded. A successful examination of the quality of the analytical procedure compared to classical single wavelength photometry was carried out. To address the growing demand for a more profound process understanding, the experimental data were fitted to the steric mass action isotherm, getting a more detailed insight into the competitive binding behavior at various pH values and ionic strengths.

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“…The inverse method is commonly used in various areas of engineering to indirectly study underlying phenomena, for example in mechanistic modeling of chromatography to partially or fully determine parameters with comparably good success [22]. However, for the purpose of estimating parameters of SFE model structures it has been argued that an individual extraction curve contains relatively little information on its own to calibrate multiple…”

Section: Abrahamsson Et Al / J Of Supercritical Fluids 111 (2016)mentioning

confidence: 99%

“…In either case the material is contained in an extraction vessel with frits on either side to ensure that the material is kept in place [1]. [14][15][16][17][18][19][20][21][22][23][24][25][26][27] http://dx.doi.org/10.1016/j.supflu.2016.01. 006 2…”

Section: Introductionmentioning

confidence: 99%

Method development in inverse modeling applied to supercritical fluid extraction of lipids

Abrahamsson

Andersson

Nilsson

et al. 2016

The Journal of Supercritical Fluids

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Modeling of the supercritical fluid extraction of solid materials is an important aspect in order to understand and predict the process. A comparison of two empirical models, two semi-empirical models and two mechanistic models is performed using calibration of single experiments. It is concluded that the best fit is obtained using a simple empirical expression. Furthermore, single calibrations did not generate reliable parameters with physical meaning and a methodology is proposed for inverse modeling with complete calibration using several experiments. The experimental dataset contained 29 extractions of lipids from crushed linseeds with varying temperatures, pressures and flow rates.A general rate model and a proposed extension of the hot ball model were evaluated for this purpose. The methodology includes data acquisition, model structure estimation, model calibration and a cross-validation. In general, it was found that the solubility model of Sovová outperformed the other evaluated correlations, and for the general rate model the Toth partition isotherm was also found in the top model structures. However, no generalization could be made regarding the correlations describing the Nernst diffusion layer and diffusivity. AbbreviationsBPR, back-pressure regulator; CV, cross-validation; DLT, diffusion-layer theory; DOE, design of experiments; EHBM, extended hot ball model; ELSD, evaporative light scattering detector; GA, genetic algorithm; GRM, general rate model; HBM, hot ball model; LHS, Latin hypercube sampling; ODE, ordinary differential equation; PSO, particle swarm optimization; RMSE, root mean square error; RMSEC, root mean square error of calibration; RMSECV, root mean square error of cross-validation; scCO2, supercritical carbon dioxide; SFE, supercritical fluid extraction

show abstract

Determination of parameters for the steric mass action model—A comparison between two approaches

Cited by 78 publications

References 29 publications

Systematic interpolation method predicts protein chromatographic elution from batch isotherm data without a detailed mechanistic isotherm model

Systematic interpolation method predicts protein chromatographic elution from batch isotherm data without a detailed mechanistic isotherm model

Deconvolution of high‐throughput multicomponent isotherms using multivariate data analysis of protein spectra

Method development in inverse modeling applied to supercritical fluid extraction of lipids

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