@article{MTMT:34797246,
	title = {In-silico method development and optimization of on-line comprehensive two-dimensional liquid chromatography via a shortcut model},
	url = {https://m2.mtmt.hu/api/publication/34797246},
	author = {Tirapelle, M. and Chia, D.N. and Duanmu, F. and Besenhard, M.O. and Mazzei, L. and Sorensen, E.},
	doi = {10.1016/j.chroma.2024.464818},
	journal-iso = {J CHROMATOGR A},
	journal = {JOURNAL OF CHROMATOGRAPHY A},
	volume = {1721},
	unique-id = {34797246},
	issn = {0021-9673},
	abstract = {Comprehensive two-dimensional liquid chromatography (LCxLC) represents a valuable alternative to conventional single column, or one-dimensional, liquid chromatography (1D-LC) for resolving multiple components in a complex mixture in a short time. However, developing LCxLC methods with trial-and-error experiments is challenging and time-consuming, which is why the technique is not dominant despite its significant potential. This work presents a novel shortcut model to in-silico predicting retention time and peak width within an RPLCxRPLC separation system (i.e., LCxLC systems that use reversed-phase columns (RPLC) in both separation dimensions). Our computationally effective model uses the hydrophobic-subtraction model (HSM) to predict retention and considers limitations due to the sample volume, undersampling and the maximum pressure drop. The shortcut model is used in a two-step strategy for sample-dependent optimization of RPLCxRPLC separation systems. In the first step, the Kendall's correlation coefficient of all possible combinations of available columns is evaluated, and the best column pair is selected accordingly. In the second step, the optimal values of design variables, flow rate, pH and sample loop volume, are obtained via multi-objective stochastic optimization. The strategy is applied to method development for the separation of 8, 12 and 16 component mixtures. It is shown that the proposed strategy provides an easy way to accelerate method development for full-comprehensive 2D-LC systems as it does not require any experimental campaign and an entire optimization run can take less than two minutes. © 2024 The Author(s)},
	keywords = {PH; PRESSURE; ARTICLE; liquid chromatography; liquid chromatography; controlled study; nonhuman; Multi-objective optimization; Column chromatography; correlation coefficient; Stochastic models; drug analysis; Two-dimensional liquid chromatography; Two-dimensional liquid chromatography; computer model; reversed phase liquid chromatography; flow rate; method development; Optimisations; Multiobjective optimization; Multiobjective optimization; Stochastic optimizations; Stochastic optimization; Retention time; In-silico; Separation systems; Comprehensive two-dimensional liquid chromatography; Multi-objectives optimization; 2D resolution; In-silico method development; 2d resolution; In-silico method development},
	year = {2024},
	eissn = {1873-3778}
}

@article{MTMT:34797216,
	title = {Model-based design of gradient elution in liquid-liquid chromatography: Application to the separation of cannabinoids},
	url = {https://m2.mtmt.hu/api/publication/34797216},
	author = {Gerigk, M. and Luca, S.V. and Schwarzenbach, S. and Minceva, M.},
	doi = {10.1016/j.chroma.2024.464888},
	journal-iso = {J CHROMATOGR A},
	journal = {JOURNAL OF CHROMATOGRAPHY A},
	volume = {1722},
	unique-id = {34797216},
	issn = {0021-9673},
	abstract = {Liquid-liquid chromatography (LLC) is a separation technique that utilizes a biphasic solvent system as the mobile and stationary phases. The components are separated solely due to their different distributions between the two liquid phases. Gradient change in the mobile phase composition during the chromatographic process is a powerful method for improving the resolution of separation or shortening the process time. Gradient elution readily applies to LLC with biphasic solvent systems in which the stationary phase composition remains nearly constant when the mobile phase composition changes. This work proposes a model-based approach to optimize gradients in LLC and circumvent tedious trial-and-error experiments. The solutes’ distribution constant depends on the mobile phase composition. Thus, the distribution constants were described as a function of the content of one of the solvents (= modifier) in the mobile phase. The dispersive and mass-transfer effects in the tubing and the column are modeled with a stage model. Only a few experiments are required to determine the model parameters. After the validation of the model and its parameters, the model can be used for LLC gradient optimization. The proposed approach was demonstrated for a gradient LLC separation of a mixture of four cannabinoids. Two different gradient shapes, one-step and linear gradient, were considered. For a pre-selected minimal purity requirement, the gradient was optimized for maximum process efficiency, defined as the product of productivity and yield. An experiment conducted with the optimized gradient conditions was in good agreement with the simulation, showing the potential of the proposed method. © 2024},
	keywords = {CANNABINOIDS; Optimization; liquid chromatography; Solvents; Phase composition; Mass transfer; Optimisations; Gradient elution; centrifugal partition chromatography; centrifugal partition chromatography; Mobile-phase composition; Countercurrent chromatography; Countercurrent chromatography; Linear gradients; Biphasic solvent system; Liquid-liquids; Linear gradient; Step gradient; Step gradient},
	year = {2024},
	eissn = {1873-3778}
}

@article{MTMT:34781448,
	title = {Chimeric AQP4-based immunosorbent for highly-specific removal of AQP4-IgG from blood},
	url = {https://m2.mtmt.hu/api/publication/34781448},
	author = {Wang, X. and Ji, F. and Jia, L.},
	doi = {10.1016/j.chroma.2024.464701},
	journal-iso = {J CHROMATOGR A},
	journal = {JOURNAL OF CHROMATOGRAPHY A},
	volume = {1717},
	unique-id = {34781448},
	issn = {0021-9673},
	abstract = {Anti-aquaporin-4 autoantibodies (AQP4-IgG) are implicated in the pathogenesis of neuromyelitis optica spectrum disorders (NMOSD), and their removal from the blood circulation is considered to be an effective method for acute treatment. An ideal extracorporeal AQP4-IgG removal system should have high specificity, which means that it can selectively remove AQP4-IgG without affecting normal immunoglobulins. However, the conventional tryptophan immobilized column lacks sufficient specificity and cannot achieve this goal. In this study, we successfully prepared a fusion protein chimeric AQP4, which consists of the complete antigenic epitopes of human AQP4 and the constant region of scaffold protein DARPin. Chimeric AQP4 was expressed and purified from Escherichia coli, and then immobilized on agarose gel as a ligand for selective capture of AQP4-IgG immunosorbent. The prepared immunosorbent had a theoretical maximum adsorption capacity of 20.48 mg/g gel estimated by Langmuir isotherm. In vitro plasma perfusion tests demonstrated that the chimeric AQP4 coupled adsorbent had remarkable adsorption performance, and could eliminate more than 85 % of AQP4-IgG under the gel-to-plasma ratio of 1:50. Moreover, it exhibited high specificity because other human plasma proteins were not adsorbed in the dynamic adsorption experiment. These results suggest that the chimeric AQP4 coupled immunosorbent can provide a new approach for specific immunoadsorption (IA) treatment of NMOSD. © 2024},
	keywords = {Humans; PLASMA; PROTEINS; BLOOD; GENETICS; ARTICLE; AUTOANTIBODIES; PREDICTION; Pathogenesis; human; chimeric protein; Escherichia coli; Escherichia coli; controlled study; epitope; in vitro study; Immunoglobulin M; ADSORPTION; ADSORPTION; Immunoglobulin A; albumin; unclassified drug; protein expression; Immunoglobulin G; Immunoglobulin G; Immunoglobulin G; binding affinity; Epitopes; amino acids; protein purification; mathematical model; ISOTHERMS; Aquaporin 4; Aquaporin 4; Aquaporin 4; Microsphere; plasma protein; Fusion protein; immunoadsorption; immunoadsorption; immunoadsorption; Blood Circulation; Aquaporins; agarose; neuromyelitis optica; scaffold protein; Scaffolds (biology); Langmuir isotherm; myelooptic neuropathy; myelooptic neuropathy; apheresis; neuromyelitis optica spectrum disorder; Immunosorbents; Immunosorbents; NMOSD; immunoadsorbent; immunoadsorbent; AQP4-IgG; AQP4-IgG; High specificity; immunosorbent; Spectra's; Chimeric AQP4; Chimeric AQP4; DARPin protein},
	year = {2024},
	eissn = {1873-3778}
}

@article{MTMT:34763415,
	title = {A chromatogram decomposition method and its associated calibration for quantitative analysis},
	url = {https://m2.mtmt.hu/api/publication/34763415},
	author = {Yarman, C.E.},
	doi = {10.1016/j.chroma.2024.464798},
	journal-iso = {J CHROMATOGR A},
	journal = {JOURNAL OF CHROMATOGRAPHY A},
	volume = {1720},
	unique-id = {34763415},
	issn = {0021-9673},
	abstract = {We present a new chromatogram decomposition method for Gas Chromatography (GC) which represents a chromatogram as a sum of template functions inspired by the analytic solution of mass balance equation. The proposed method starts by approximating GC response of a single gas by these template functions. Consequently, it utilizes the temporal translation and dilation of this approximate response to approximate GC responses of other gases of interest. The results are demonstrated on lab data using calibration bottles containing mixtures of C1-C5. Correlation of the amplitudes of the decomposed responses and injected concentrations indicates linear calibration curves are sufficient to estimate C1-C5 concentrations. The performance of the method is demonstrated by a ratio test where a calibration bottle with C1 concentration 300 times larger than C2 and C3 concentrations is injected into GC. © 2024 Elsevier B.V.},
	keywords = {PERFORMANCE; CALIBRATION; Gas chromatography; Bottles; Chromatographic analysis; Template functions; Analytic solution; Decomposition methods; Ratio test; Mass balance equations; Linear calibration curve; Translation and dilation},
	year = {2024},
	eissn = {1873-3778}
}

@article{MTMT:34763400,
	title = {Two-dimensional liquid chromatography with reversed phase in both dimensions: A review},
	url = {https://m2.mtmt.hu/api/publication/34763400},
	author = {Aly, A.A. and Górecki, T.},
	doi = {10.1016/j.chroma.2024.464824},
	journal-iso = {J CHROMATOGR A},
	journal = {JOURNAL OF CHROMATOGRAPHY A},
	volume = {1721},
	unique-id = {34763400},
	issn = {0021-9673},
	abstract = {Two-dimensional liquid chromatography (2D-LC), and in particular comprehensive two-dimensional liquid chromatography (LC×LC), offers increased peak capacity, resolution and selectivity compared to one-dimensional liquid chromatography. It is commonly accepted that the technique produces the best results when the separation mechanisms in the two dimensions are completely orthogonal; however, the use of similar separation mechanisms in both dimensions has been gaining popularity as it helps avoid difficulties related to mobile phase incompatibility and poor column efficiency. The remarkable advantages of using reversed phase in both dimensions (RPLC×RPLC) over other separation mechanisms made it a promising technique in the separation of complex samples. This review discusses some physical and practical considerations in method development for 2D-LC involving the use of RP in both dimensions. In addition, an extensive overview is presented of different applications that relied on RPLC×RPLC and 2D-LC with reversed phase column combinations to separate components of complex samples in different fields including food analysis, natural product analysis, environmental analysis, proteomics, lipidomics and metabolomics. © 2024 The Authors},
	keywords = {liquid chromatography; Molecular Biology; Two-dimensional liquid chromatography; Two-dimensional liquid chromatography; Reversed phase; Reversed phase; method development; method development; Optimisations; Separation mechanism; Comprehensive two-dimensional liquid chromatography; complex samples; Method optimization; Method optimization; Two-Dimensional liquid chromatography (2D-LC); 2D-LC applications; 2d-LC application},
	year = {2024},
	eissn = {1873-3778}
}

@article{MTMT:34753113,
	title = {Automatic procedure for modelling, calibration, and optimization of a three-component chromatographic separation},
	url = {https://m2.mtmt.hu/api/publication/34753113},
	author = {Espinoza, D. and Tallvod, S. and Andersson, N. and Nilsson, B.},
	doi = {10.1016/j.chroma.2024.464805},
	journal-iso = {J CHROMATOGR A},
	journal = {JOURNAL OF CHROMATOGRAPHY A},
	volume = {1720},
	unique-id = {34753113},
	issn = {0021-9673},
	abstract = {The current landscape of biopharmaceutical production necessitates an ever-growing set of tools to meet the demands for shorter development times and lower production costs. One path towards meeting these demands is the implementation of digital tools in the development stages. Mathematical modelling of process chromatography, one of the key unit operations in the biopharmaceutical downstream process, is one such tool. However, obtaining parameter values for such models is a time-consuming task that grows in complexity with the number of compounds in the mixture being purified. In this study, we tackle this issue by developing an automated model calibration procedure for purification of a multi-component mixture by linear gradient ion exchange chromatography. The procedure was implemented using the Orbit software (Lund University, Department of Chemical Engineering), which both generates a mathematical model structure and performs the experiments necessary to obtain data for model calibration. The procedure was extended to suggest operating points for the purification of one of the components in the mixture by means of multi-objective optimization using three different objectives. The procedure was tested on a three-component protein mixture and was able to generate a calibrated model capable of reproducing the experimental chromatograms to a satisfactory degree, using a total of six assays. An additional seventh experiment was performed to validate the model response under one of the suggested optimum conditions, respecting a 95 % purity requirement. All of the above was automated and set in motion by the push of a button. With these results, we have taken a step towards fully automating model calibration and thus accelerating digitalization in the development stages of new biopharmaceuticals. © 2024 The Author(s)},
	keywords = {PURIFICATION; automation; automation; Ion chromatography; Chromatographic analysis; Chromatographic separations; Ion exchange; Multiobjective optimization; Three-component; Preparative chromatography; Preparative chromatography; Digital devices; Model calibration; Model calibration; Biopharmaceuticals; digital twin; development stages; Automatic procedures; model optimization; 'current; Chromatography modeling; Chromatography modelling},
	year = {2024},
	eissn = {1873-3778}
}

@article{MTMT:34733376,
	title = {HPLC method development for the quantification of a mixture of reacting species: The case of lactose},
	url = {https://m2.mtmt.hu/api/publication/34733376},
	author = {Trespi, Silvio and Mazzotti, Marco},
	doi = {10.1016/j.chroma.2023.464553},
	journal-iso = {J CHROMATOGR A},
	journal = {JOURNAL OF CHROMATOGRAPHY A},
	volume = {1715},
	unique-id = {34733376},
	issn = {0021-9673},
	abstract = {Preparative and analytical chromatography are impaired by analytes that undergo a chemical reaction during the chromatographic separation, leading to peak distortion and systematic errors during the subsequent quantification phase. The pitfalls are highlighted through a combination of analytical results and numerical simulations. Two different quantification strategies for partially overlapping and reacting peaks are compared. A novel method development strategy based on the valley-to-peak ratio instead of the more common resolution is proposed. The method has been used to experimentally investigate the chromatographic behavior of a mutarotating sugar, lactose. The separation of the unprotected lactose isomers, a and /3, has been optimized using a C18 column and pure water as the mobile phase. Phase dewetting phenomena during method development have also been studied and discussed.},
	keywords = {PHASE; ISOMERS; SEPARATION; PERFORMANCE LIQUID-CHROMATOGRAPHY; EQUILIBRIUM; DEPENDENCE; Anomers; Biochemical Research Methods; beta-Lactose; mutarotation},
	year = {2024},
	eissn = {1873-3778}
}

@article{MTMT:34732928,
	title = {Dimethyl carbonate as a green alternative to acetonitrile in reversed-phase liquid chromatography. Part II: Purification of a therapeutic peptide},
	url = {https://m2.mtmt.hu/api/publication/34732928},
	author = {Bozza, Desiree and De, Luca Chiara and Felletti, Simona and Spedicato, Matteo and Presini, Francesco and Giovannini, Pier Paolo and Carraro, Marco and Macis, Marco and Cavazzini, Alberto and Catani, Martina and Ricci, Antonio and Cabri, Walter},
	doi = {10.1016/j.chroma.2023.464530},
	journal-iso = {J CHROMATOGR A},
	journal = {JOURNAL OF CHROMATOGRAPHY A},
	volume = {1713},
	unique-id = {34732928},
	issn = {0021-9673},
	abstract = {Preparative liquid chromatography in reversed phase conditions (RPLC) is the most common approach adopted in the downstream processing for the purification of therapeutic peptides at industrial level. Due to the strict requirements on the quality imposed by the Regulatory Agencies, routinary methods based on the use of aqueous buffers and acetonitrile (ACN) as organic modifier are commonly used, where ACN is practically the only available choice for the purification of peptide derivatives. However, ACN is known to suffers of many shortcomings, such as drastic shortage in the market, high costs and, most importantly, it shows unwanted toxicity for human health and environment, which led it among the less environmentally friendly ones. For this reason, the selection of a suitable alternative becomes crucial for the sustainable downstream processing of peptides and biopharmaceuticals in general. In this paper, a promising green solvent, namely dimethyl carbonate (DMC) has been used for the separation of a peptide not only in linear conditions but also for its purification through non-linear overloaded chromatography. The performance of the process has been compared to that achievable with the common method where ACN is used as organic modifier and to that obtained with two additional solvents (namely ethanol and isopropanol), already used as greener alternatives to ACN. This proof-of-concept study showed that, thanks to its higher elution strength, DMC can be considered a green alternative to ACN, since it allows to reduce method duration while reaching good purities and recoveries. Indeed, at a target purity fixed to 98.5 %, DMC led to the best productivity with respect to all the other solvents tested, confirming its suitability as a sustainable alternative to ACN for the purification of complex biopharmaceutical products.},
	keywords = {solvent; Preparative liquid chromatography; Green analytical chemistry; Dimethyl carbonate; Biochemical Research Methods; green solvents},
	year = {2024},
	eissn = {1873-3778},
	orcid-numbers = {De, Luca Chiara/0000-0002-8001-3287; Felletti, Simona/0000-0002-4192-2074; Presini, Francesco/0000-0003-4502-6434; Ricci, Antonio/0000-0003-1086-5852}
}

@article{MTMT:34731421,
	title = {Chiral recognition without π−π-interactions: Highly efficient chiral strong cation exchangers lacking an aromatic unit in the molecular structure},
	url = {https://m2.mtmt.hu/api/publication/34731421},
	author = {Labíková, M. and Svoboda, J. and Tůma, J. and Lindner, W. and Kohout, M.},
	doi = {10.1016/j.chroma.2024.464729},
	journal-iso = {J CHROMATOGR A},
	journal = {JOURNAL OF CHROMATOGRAPHY A},
	volume = {1719},
	unique-id = {34731421},
	issn = {0021-9673},
	abstract = {Current state-of-the-art chiral stationary phases (CSPs) enable chiral resolution of almost any racemic mixture of choice. The exceptions represent ionizable and ionized substances that fail at any attempts to resolve on commercially available CSPs. These compounds, however, can be efficiently separated on chiral ion exchangers. Commercially available Cinchona alkaloids-based chiral weak ion-exchangers are typically used for chiral resolution of organic acids, while zwitterion ion-exchangers are efficient in the resolution of acids, bases, and zwitterions. The latter possess in their structure a cation exchange unit, which alone can serve as a cornerstone of chiral strong cation exchangers facilitating chiral separation of various basic racemic mixtures. Although chiral strong cation exchangers (cSCX) are efficient CSPs, their structural variations have not been thoroughly studied so far. It was assumed that the mechanism of chiral recognition of basic compounds by cSCX is based predominantly on π-π-interactions, hydrogen bonding and steric interactions (CSP I). To verify this assumption, we aimed in our study on the design and synthesis of cSCX first lacking lateral polar substituents on the aromatic unit in the selector's structure (CSP II), and second, to replace the aromatic unit by a cyclohexane ring (CSP III and IV), thereby to omit completely the π-π-interactions. We hypothesized that this structural change should lead to a partial or complete loss of enantiorecognition power of the selectors. Surprisingly, the non-aromatic cSCXs have shown chiral recognition capability comparable to that of previously described chiral cation exchange-type CSPs: from 16 analytes screened, 11 analytes were baseline resolved and 5 partially resolved on CSP I, while non-aromatic CSP III resolved 10 analytes baseline and 6 partially. We discuss the structural motifs of the known cSCX and the novel non-aromatic selectors in a relationship with their chromatographic performance using a set of basic analytes. Moreover, we present a theory of an effective chiral recognition mechanism by two novel non-aromatic cSCXs based on the chromatographic results and quantum mechanical calculations. © 2024 Elsevier B.V.},
	keywords = {CHIRAL SEPARATION; CHROMATOGRAPHY; STEREOCHEMISTRY; CHIRALITY; CHIRAL STATIONARY PHASES; CHIRAL RECOGNITION; CHIRAL RECOGNITION; Chiral separations; Quantum Theory; aromatization; Chiral stationary phase; Aromatic compounds; Positive ions; Hydrogen bonds; Analytes; Molecular shapes; π–π interaction; Cation exchangers; Chiral strong cation exchangers; Molecular shape of selectors; π−π-interactions; Aromatic units; Chiral strong cation exchanger; Molecular shape of selector},
	year = {2024},
	eissn = {1873-3778}
}

@article{MTMT:34730019,
	title = {Structural elucidation of derivatives of polyfunctional metabolites after methyl chloroformate derivatization by high-resolution mass spectrometry gas chromatography. Application to microbiota metabolites},
	url = {https://m2.mtmt.hu/api/publication/34730019},
	author = {Bajo-Fernández, M. and Montero, G. and Alonso-Herranz, V. and Barbas, C. and Rey-Stolle, F. and García, A.},
	doi = {10.1016/j.chroma.2024.464656},
	journal-iso = {J CHROMATOGR A},
	journal = {JOURNAL OF CHROMATOGRAPHY A},
	volume = {1717},
	unique-id = {34730019},
	issn = {0021-9673},
	year = {2024},
	eissn = {1873-3778}
}