ISSS 2020 - Invited speakers

Jeremy GlennonIreland

Presentation at ISSS 2020
Core-shell separation and sensing at the boron-doped diamond electrode

Institution: Irish Separation Science Cluster (ISSC), Innovative Chromatography Group, Analytical Chemistry Division, Department of Chemistry & the Analytical and Biological Research Facility (ABCRF), University College Cork (UCC), Western Road, Cork, Ireland

Tomislav BolančaCroatia

Presentation at ISSS 2020
The role of separation techniques in determination of fate and behavior of the emerging contaminants in water

A priori knowledge of the retention time of a given analyte simplifies the determination of separation conditions therefore quantitative structure retention relationship (QSRR) modelling might be considered a reasonable selection. The first problem in QSRR modelling is to select the most informative descriptors from among a large number of mutually correlated descriptors, while the second one is to build the core model of isocratic and/or gradient elution retention. A lot of conventional methods have been elaborated that are mainly based on different types of regression and simple variable selection methodology (i.e. principal component analysis), showing rather questionable prediction ability. This work reveals recent results on development of artificial intelligence (AI) hybrid methodology implementing all three AI paradigms: artificial neural networks, genetic algorithms and fuzzy logic. The developed models were fully optimized and validated with external set of compounds showing significant improvement of generalization ability. Furthermore, recent demands for increasing the productivity using the gradients, in combination with ever growing complexity of analyzed samples, are introducing an additional request on the analytical system – beside being fairly separated, the peaks are required be as “smoothly” shaped as possible to ensure their precise quantification. In other words, the analysts are becoming interested in peak shapes and peak shape modelling as well. This work also discusses recent developments is peak shape modelling based on QSRR modelling. The developed models are based on generalized logistic distribution and hybrid AI systems. The external validation results show promising predictive ability, but still indicate that there is much to be done before QSRR based optimization strategy could be efficiently built into a useful commercial software.

Presenting author:
Tomislav Bolanča
University of Zagreb, Faculty of Chemical Engineering and Technology, Marulićev trg 19, 10000 Zagreb, Croatia
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Authors:
Tomislav Bolanča - University of Zagreb, Faculty of Chemical Engineering and Technology, Marulićev trg 19, 10000 Zagreb, Croatia
Šime Ukić - University of Zagreb, Faculty of Chemical Engineering and Technology, Marulićev trg 19, 10000 Zagreb, Croatia
Mirjana Novak Stankov - University of Zagreb, Faculty of Chemical Engineering and Technology, Marulićev trg 19, 10000 Zagreb, Croatia
Marko Rogošić - University of Zagreb, Faculty of Chemical Engineering and Technology, Marulićev trg 19, 10000 Zagreb, Croatia

Institution: Department of Analytical Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Zagreb, Croatia

Virginia ComanRomania

Presentation at ISSS 2020
Liquid-phase microextraction of pharmaceuticals in biological fluids and environmental samples

Pharmaceuticals are micropollutants belonging to the main sources of water pollution due to their relative persistence and toxicity in the water body. These compounds are used to treat human and animal diseases and come in the surface waters from the industrial production, hospitals and incompletely metabolized drugs. During the last time an increased resistance of human and animal bodies to drugs was registered that leads to some unexpected health effects. This fact is caused by the uncontrolled input of pharmaceuticals in surface waters that determined the European Union to pay a special attention to this topic. Thus the European Parliament amending the Water Framework Directive (2000/60/EC) is preoccupied to introduce some anti-inflammatory drugs, namely diclofenac and 17beta-estradiol, in the list of emerging pollutants and to establish their maximum allowable concentration in surface waters. In this work, the authors present the results of one year monitoring (July 2014-June 2015) of some classes of pharmaceuticals (nonsteroidal anti-inflammatories, hormones, antibiotics, anticancers) widely used for the human and veterinary treatments, in Tisza River and some of its tributaries on Romanian territory. The isolation of studied pharmaceuticals from water matrices was achieved by solid-phase extraction (SPE) on Strata C18-U and Strata X cartridges. The pharmaceutical analysis was performed by high performance liquid chromatography coupled with diode array detector and/or mass spectrometer. The SPE-HPLC-DAD/MS procedures were used for the determination of the target compounds in river water samples collected from the Romanian Tisza River Watershed during four seasons. The developed procedures were validated and studies of statistical significance of the obtained results were done. Among the target pharmaceuticals found in the investigated river water samples were diclofenac and ibuprofenas anti-inflammatories; estrone and 17beta-estradiol as hormones and tetracycline, doxycycline, ceftazidime and ceftriaxone as antibiotics. The monitoring results show the importance of the study of pharmaceuticals in surface waters for a better risk assessment.

Acknowledgements: This work has been performed in the frame of NATO Science for Peace 984440/2014-2017 Project.

Presenting author:
Virginia Coman
Babes-Bolyai University, Raluca Ripan Institute for Research in Chemistry, 30 Fantanele Street, 400294, Cluj-Napoca, Romania
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Authors:
Mihail Simion Beldean-Galea - Babes-Bolyai University, Faculty of Environmental Science and Engineering, 30 Fantanele Street, 400294, Cluj-Napoca, Romania
Florina Copaciu - Babes-Bolyai University, Raluca Ripan Institute for Research in Chemistry, 30 Fantanele Street, 400294, Cluj-Napoca, Romania
Miuta Filip - Babes-Bolyai University, Raluca Ripan Institute for Research in Chemistry, 30 Fantanele Street, 400294, Cluj-Napoca, Romania
Mihaela Vlassa - Babes-Bolyai University, Raluca Ripan Institute for Research in Chemistry, 30 Fantanele Street, 400294, Cluj-Napoca, Romania

Institution: Raluca Ripan Institute for Research in Chemistry, Babes-Bolyai University, Cluj-Napoca, Romania

Bogusław BuszewskiPoland

Rapid detection and identification of microorganisms is a challenging and important aspect in many areas of our life, beginning with medicine, ending with industry. Unfortunately, classical methods of microorganisms’ identification are based on time-consuming and labor-intensive approaches. Screening techniques require rapid and cheap grouping of bacterial isolates, however modern bioanalytics demands comprehensive bacterial studies on molecular level. The new approach to the rapid identification of bacteria is to use the electromigration techniques, especially capillary zone electrophoresis (CZE). CZE is an important technique used in the analysis of microorganisms. However, the analysis of microbial complexes using this technology still encounters several problems – uncontrolled aggregation and/or adhesion to the capillary surface. One way to resolve this issue is the CZE analysis of microbial cell with surface charge modification by bivalent metal ions (e.g. Ca2+aq, Zn2+aq). Under the above conditions, bacterial cells create compact aggregates, and fewer high-intensity signals are observed in electropherograms. The capillary electrophoresis of microbial aggregates approach with UV and matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI TOF MS) detection has been presented. The aim of this study was to characterize the charge and surface of the bacteria in order to determine their role in adhesion and aggregation phenomena during the electrophoretic separation. The use of experimental techniques, including electrochemical and electrophoretic allowed the description of the relationship between the acid-base properties of pathogens and their behavior. In this studies was performed the identification of bacterial via spectrometric techniques.

Acknowledgments:
This work was supported by the National Science Centre (NCN, Warsaw, Poland) projects No. 2013/08/W/NZ8/701 – Symfonia-1, Maestro-6 (2015-2017) and by European Social Found, Polish National Budget, Kuyavian-Pomeranian Voivodeship Budget (within Sectoral Operational Programme Human Resources) “Krok w przyszłość 2014-2015”

Presenting author:
Boguslaw Buszewski
Chair of Environmental Chemistry and Bioanalytics, Faculty of Chemistry & Centre for Modern Interdyscyplinary Technology Nicolaus Copernicus University, Gagarin 7, 87-100 Toruń, Pola
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Authors:
Bogusław Buszewski - Chair of Environmental Chemistry and Bioanalytics, Faculty of Chemistry & Centre for Modern Interdyscyplinary Technology Nicolaus Copernicus University, Gagarin 7, 87-100 Toruń, Pola
Viorica Railean-Plugaru - Chair of Environmental Chemistry and Bioanalytics, Faculty of Chemistry & Centre for Modern Interdyscyplinary Technology Nicolaus Copernicus University, Gagarin 7, 87-100 Toruń, Pola
Paweł Pomastowski - Chair of Environmental Chemistry and Bioanalytics, Faculty of Chemistry & Centre for Modern Interdyscyplinary Technology Nicolaus Copernicus University, Gagarin 7, 87-100 Toruń, Pola

Institution: Chair of Environmental Chemistry and Bioanalytics, Faculty of Chemistry, Nicolaus Copernicus University, Torun, Poland

Václav KašičkaCzech Republic

Presentation at ISSS 2020
Capillary electrophoretic separation of enantiomers of diquats and estimation of binding constants of their complexes with sulfated cyclodextrins

Institution: Academy of Sciences of the Czech Republic, Institute of Organic Chemistry and Biochemistry Laboratory of Electromigration Methods, Prague, Czech Republic

Erwin RosenbergAustria

Presentation at ISSS 2020
Revisiting the van Deemter equation: Various ways to speed up gas chromatography

Plant secondary metabolites are organic compounds produced by plants, which are not involved in the growth, photosynthesis, reproduction and other primary functions of the plants but are believed to have a role in defence mechanisms, such as protection against herbivores, pests and pathogens. Phenolic compounds are one of the main classes of secondary metabolites and because are widely distributed in the plant kingdom form an integral part of human diet. In addition to confer specific sensorial characteristics to plant-derived foods and/or beneficial effects on human health, phenolic compounds are also biomolecules with pharmacological activity employed in phytotherapeutic medicine. The identification and quantification of these target compounds in plants tissues and agro-food matrices is a challenging task, continuously requesting the development of more robust, efficient and sensitive instrumental analytical techniques. This communication discusses fundamental and practical aspects of both reversed phase high performance liquid chromatography (RP-HPLC) and capillary zone electrophoresis (CZE) tailored for the analysis of plant secondary metabolites. The communication reports the results of our recent studies carried out to evaluate the influence of various operational parameters and experimental conditions employed in CZE and in RP-HPLC on the separation performance of phenolic compounds and other secondary metabolites in plant tissues and agro-food matrices. Because both RP-HPLC and CZE require the use of a liquid phase, whose composition plays a fundamental role on the separation mechanisms and performance, most of our investigations has been focused on the selection of the proper composition of the liquid phase, which, in the case of RP-HPLC, has been optimized by a quality by design approach.

Presenting author:
Danilo Corradini
National Research Council, Institute of Chemical Methodologies, Area della Ricerca di Roma 1, 00015 Monterotondo, Rome, Italy
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Authors:
Danilo Corradini - National Research Council, Institute of Chemical Methodologies, Area della Ricerca di Roma 1, 00015 Monterotondo, Rome, Italy
Isabella Nicoletti - National Research Council, Institute of Chemical Methodologies, Area della Ricerca di Roma 1, 00015 Monterotondo, Rome, Italy
Imre Molnár - Molnár-Institute Schneegloeckchenstrasse 47, 10407 Berlin, Germany

Institution: Vienna University of Technology, Institute of Chemical Technologies and Analytics, Vienna, Austria

Dušan BerekSlovakia

Presentation at ISSS 2020
Full-retention and full-retention/elution procedures in HPLC of complex samples

Advanced synthetic polymers represent important group of modern, high-performance materials. Here belong complex polymers (COP) and complex polymer systems (CPS). COP exhibit more than one dispersity (distribution) in their molecular characteristics - molar mass, chemical structure and physical architecture. Their typical representatives are various kinds of copolymers and functional macromolecules. CPS comprise the two and multicomponent blends of macromolecules and block copolymers containing their parent homopolymers. Molecular characterization of both COP and CPS is an exacting analytical challenge because the analytes must be separated. At present, size exclusion chromatography/gel permeation chromatography (SEC/GPC) dominates the area. Though SEC/GPC is a marvelous method, it cannot give quantitative data on molecular characteristics of COP and of most CPS because the size of macromolecules in solution depends on all molecular characteristics of macromolecules to be separated. Moreover, the separation selectivity of SEC/GPC is fairly limited and both low detector sensitivity and sample capacity of SEC/GPC does not enable to characterize minor (solve the problem, coupled methods of polymer HPLC were introduced, which combine exclusion – entropic, and interaction – enthalpic retention separation mechanisms. Two of the coupled methods of polymer HPLC, namely liquid chromatography under critical conditions (LC CC) and liquid chromatography under limiting conditions (LC LC) of enthalpic interactions will be presented, compared and critically evaluated in the contribution with the conclusion that LC CC is preferable for oligomers and for binary blends of macromolecules with molar mass below about 10 kg/mol whereas LC LC has no upper molar mass limit but its performance may be not sufficient for low oligomers. The sample recovery represents an important limitation of LC CC of macromolecules with high molar mass. In contrast to LC CC, LC LC is robust and user-friendly. LC LC enables to separate even four-component CPS in one single step and can be easily engaged in the two-dimensional polymer LC.

Presenting author:
Dušan Berek
Polymer Institute, Slovak Academy of Sciences, Dúbravská cesta 9, 84541 Bratislava, Slovakia
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Authors:
Dušan Berek - Polymer Institute, Slovak Academy of Sciences, SIovakia

Institution: Polymer Institute, Slovak Academy of Science, Bratislava, Slovakia

Imre KlebovichHungary

Presentation at ISSS 2020
Radiochromatography in the pharmacokinetic and metabolism research (GC-RD, HPLC-RD, HPTLC/OPLC-RD, nuclear imaging technics)

Institution: Department of Pharmaceutics, Faculty of Pharmacy, Semmelweis University, Budapest, Hungary

Milan HuttaSlovakia

Presentation at ISSS 2020
Recent developments in characterization of operationally defined analytes by combined separation and detection methods

Institution: Comenius University, Bratislava, Slovakia

Koen SandraBelgium

Presentation at ISSS 2020
Pushing the limits of chromatography in biopharmaceutical analysis

Institution: Research Institute for Chromatography, Kortrijk, Belgium

Attila FelingerHungary

Presentation at ISSS 2020
The role of thermodynamics and kinetics in liquid chromatography

The study of the details of mass transfer in liquid chromatography is of central interest. We apply the microscopic (or molecular dynamic) model of chromatography to study the reversed phase separation of small and large molecules. The microscopic theory of chromatography describes the evolution of a chromatographic peak as the random migration of the molecules along the column combined with adsorption–desorption processes that occur at random, too. The molecular dynamic model is rather straightforward to comprehend and it can furnish direct answers when one tries to understand the development of chromatographic peaks. We show that the microscopic model can be rather simply used to estimate the fundamental characteristics of the separation process. We can estimate the rate a molecule is adsorbed on the surface of the stationary phase while it migrates along the column. When combining the general rate model with the molecular dynamic model, one can consider and compare the kinetics of the transfer of solute molecules between the flowing and stagnant zones of mobile phase, the pore diffusion, etc. We analyze the peak shapes recorded under linear conditions, and can characterize the heterogeneity of the surface of the stationary phase. With a peak shape analysis that is based on the molecular dynamic model of chromatography, we can identify the presence of heterogeneous mass transfer or adsorption kinetics. We can, furthermore calculate the amount of retention due to the individual adsorption sites. The general rate model of chromatography, which is a macroscopic model, offers the most detailed description of the separation process. We compare the results provided by both microscopic and macroscopic analysis of the peak shapes and statistical moments. In this paper we discuss the influence of wide pore-size distributions. We present results obtained on nonporous, fully porous, and fused-core particles. Furthermore, mass transfer in supercritical fluid chromatography and reversed-phase liquid chromatography are compared.

Presenting author:
Attila Felinger
University of Pécs
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Authors:
Attila Felinger - University of Pécs

Institution: Department of Analytical and Environmental Chemistry, University of Pécs, Pécs, Hungary

Doo Soo ChungRepublic of Korea

Presentation at ISSS 2020
In-tube microextraction: Simplest possible headspace extraction for capillary electrophoresis/mass spectrometry

Institution: Department of Chemistry, Seoul National University, Seoul, Republic of Korea

Günther BonnAustria

Presentation at ISSS 2020
Advanced enrichment and separation technologies for natural product research – applications in phytopharmacy, phytocosmetics and phytonutrition

Institution: Institute of Analytical Chemistry and Radiochemistry, Leopold-Franzens University of Innsbruck, Innsbruck, Austria

Živoslav TešićSerbia

Presentation at ISSS 2020
UHPLC-MS of polphenols as possible markers for botanical origin of honey

Institution: Faculty of Chemistry, University of Belgrade, Belgrade, Serbia

Gérard HopfgartnerSwitzerland

Presentation at ISSS 2020
Hyphenation of liquid chromatography to mass spectrometry for targeted and untargeted analysis in biological samples: Challenges and opportunities

Institution: Life Sciences Mass Spectrometry, Department of Inorganic and Analytical Chemistry, University of Geneva, Geneva, Switzerland

Yong Nam PakRepublic of Korea

Presentation at ISSS 2020
All that about selenium and our health

Institution: Korea National University of Education, Cheongju, Republic of Korea

Modest GertsiukUkraine

Presentation at ISSS 2020
Hexachlorobenzene pollution investigation of the industrial zone of Kalush city

State pollution of rivers and other surface water reservoirs in Ukraine is under the regular control of the State. This control is carried out by the Ministry of Environment, Ministry of Health, other governmental departments and agencies. In Ukraine developed an extensive regulatory documentation, which determine the procedures waters monitoring and methods of measurement. Monitoring of water quality include the following mandatory chemical parameters as pH, the presence of ammonia nitrogen, heavy metals, content of acid residues as nitrites, nitrates, chlorides, sulfates, phosphates, oxygen content, chemical, and biological oxygen demand, phenols, surfactants. The control of organic components, such as pesticides, pharmaceuticals and others, conducted in areas where there is a threat of such pollution. Chromatographic methods primarily used in this case. Assessment of surface water pollution is carried by a combined index - an index of pollution IWP, which is calculated by the formula : IWP = ∑(C / MAC)/n
C – actual concentration
MAC - Maximum allowable concentration
n – number of indications
By this indicator are set 5 levels of contamination: allowable, reasonable; increased; high; very high. Most of the surface waters in Ukraine have a reasonable level of pollution. A high and very high levels of surface waters pollution is determined in the south and east of Ukraine. This is due to the presence in these areas, the mining industry and intensive agriculture. In the western regions of Ukraine, in particular in the Transcarpathian region the level of surface waters contamination is allowable. These areas belong to the recreational areas and the number of enterprises which pollute the environment on this territory is insignificant.

Acknowledgements: This work has been performed in the frame of NATO Science for Peace 984440 Project.

Presenting author:
Mоdеst Gertsiuk
Institute of Environmental Geochemistry of the National Academy of Sciences of Ukraine, Kyiv, Ukraine
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Authors:
Mоdеst Gertsiuk - Dr
Georgiy Lysychenko - Dr

Institution: Institute of Environmental Geochemistry, National Academy of Sciences of Ukraine, Kyiv, Ukraine

Jean-Luc WolfenderSwitzerland

Presentation at ISSS 2020
High resolution semi-preparative profiling of complex natural extract for pseudo LC-NMR and bioactivity analysis – A perfect match with advanced UHPLC-HRMS/MS metabolite profiling

Analysing metabolomes from various natural sources is a task that requires methods providing high chromatographic resolution for detailed metabolite profiling or high throughput for rapid fingerprinting for metabolomics [1,2]. Furthermore these methods should give on-line spectroscopic information for the identification of each individual metabolite for dereplication purposes. In this respect the introduction of UHPLC has allowed a remarkable decrease in analysis time and increase in peak capacity, sensitivity and reproducibility compared to conventional HPLC. In complement to this powerful chromatographic method, the introduction of benchtop high resolution MS instruments that provide sensitive detection and accurate MS and MS/MS information for dereplication has been key for metabolomics. Recently the development of neural network mining methods for metabolite identification have revolutionized conventional MS/MS database search for establishing link between metabolites having similar fragmentation pattern that greatly help metabolite annotation. For unambiguous de-novo identification, LC-MS targeted isolation together with at-line microNMR approaches provide low microgram level of metabolites sufficient for acquiring a full set of 1D and 2D NMR spectra. Such information complements well the search in MS and chemotaxonomic data bases for dereplication. In addition to these methods, HPLC activity-based profiling provides information on the bioactivity of metabolites of interest, directly at the analytical scale, speeding up the drug discovery process in natural product research. The impact of these technologies in NP research studies and future trends will be discussed. This will be illustrated by examples or our latest metabolomics and bioactivity-guided isolation studies on plants and microorganisms.
1. Wolfender JL, Rudaz S, Choi YH, Kim HK. Plant metabolomics: from holistic data to relevant biomarkers. Curr. Med. Chem. 2013 20: 1056-90.
2. Wolfender J-L, Marti G, Thomas A, Bertrand S. Current approaches and challenges for the metabolite profiling of complex natural extracts. J Chromatogr A 2015 1382: 136-164.

Presenting author:
Jean-Luc Wolfender
School of Pharmaceutical Sciences, EPGL, University of Geneva, University of Lausanne, 30, quai Ernest-Ansermet, CH-1211 Geneva, Switzerland
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Authors:
Jean-Luc Wolfender - School of Pharmaceutical Sciences, EPGL, University of Geneva, University of Lausanne, 30, quai Ernest-Ansermet, CH-1211 Geneva, Switzerland

Institution: School of Pharmaceutical Sciences, EPGL, University of Geneva, University of Lausanne, Geneva, Switzerland

Danilo CorradiniItaly

Presentation at ISSS 2020
Reversed phase high performance liquid chromatography of plant secondary metabolites with health-promoting properties

Institution: Institute for Biological Systems, National Research Council, Rome, Italy

Invited speakers