The 2nd International Doctoral Conference on Advances in Chemistry – Book of Abstracts

The 2nd International Doctoral Conference on Advances in Chemistry Partners of the conference The 2nd International Doctoral Conference on Advances in Chemistry Book of abstracts of the 2nd International Doctoral Conference on Advances in Chemistry 1st edition, November 2025 Published and distributed by: The University of Chemistry and Technology, Prague 2025 Technická 5 166 28 Praha 6 Czech Republic Number of pages: 114 Graphic Editor: Eva Pospíšilová Proceedings Editor: Nina Nováková Editorial board: Sára Festová and Jan Vališ The responsibility for the content of each individual abstract lies on the respective authors. ISBN 978-80-7592-317-2 DOI 10.5281/zenodo.17503043 IS University of Chemistry and Technology, Prague This work may be used in accordance with the international Creative Commons Attribution License 4.0 (http://creativecommons.org/licenses/by/4.0), which allows unlimited use, distribution, and copying of the work using any media provided that the original authors and the sources are duly attributed. Program Friday, 7th of November (13:30 – 18:00) 13:30 – 14:00 Registration 14:00 – 14:15 Welcome speech 14:15 – 14:55 Invited lectures 14:15 – 14:35 Soňa Hříbalová, Ph. D. 14:35 – 14:55 Prof. Jiří Barek 15:00 – 17:45 Networking opportunity, University tour From 18:00 Informal social evening Saturday, 8th of November (09:00 – 18:00) 9:00 – 9:30 Registration 9:30 – 10:30 Talks in parallel sessions I. Break 11:00 – 12:00 Talks in parallel sessions II. Lunch 13:00 – 14:00 Talks in parallel sessions III. Break 14:30 – 15:30 Talks in parallel sessions IV. Break 16:00 – 17:00 Talks in parallel sessions V. 17:15 – 18:00 Closing remarks, Awards The 2nd International Doctoral Conference on Advances in Chemistry 5 Table of Contents Invited Lectures.......................................................................................................................................................... 8 Inorganic Chemistry................................................................................................................................................... 9 Rare Earth-Zinc Complexes: Crafting Tomorrow’s Catalytic Superstars ................................................. 10 Catalytic chemical recycling of polybutadiene into propylene.............................................................. 12 Investigating the thin film growth of [Ni(HVanox)2] by microscopic and spectroscopic techniques .......... 14 Chelidamic acid under control: effects of reaction conditions on copper(II) complex formation .............. 16 Organic Chemistry ....................................................................................................................................................18 Green Chemistry in the Coatings Industry ........................................................................................... 19 New NHC ligands based on optically pure helicenes for sustainable H2-driven C–C bond forming reactions ........................................................................................................................................................ 21 Synthesis and properties of helicene-indenofluorenes ......................................................................... 23 Smart Nanocarriers for Targeted Radiotherapy of Hypoxic Tumours ..................................................... 25 Homoaromatic molecules in the excited state ..................................................................................... 27 Biochemistry .............................................................................................................................................................29 Effects of natural convection gas drying on the bioactive compounds of five varieties of mango (mangifera indica.) grown in Senegal. ................................................................................................................. 30 From Lab to Field: Sandwich Immunochromatographic Test for the Detection of Human Growth Hormone in Seized Doping Supplements ........................................................................................................... 32 Chasing Novel Cannabinoids: Development of a Rapid Test for the Detection of HHC .............................. 33 Electrochemical Screening of Ergosterol in Mold-Contaminated Food Using Square-Wave Voltammetry . 35 Garlic-Derived Allicin in Biofilm Disruption: Comparative Delivery Approaches ...................................... 37 When Curcumin Meets the Lung: Modelling Pulmonary Drug Delivery in the Lab .................................... 39 Environmental Chemistry .........................................................................................................................................41 Hydrodeoxygenation of lignin-derived phenolics using Ni(Mo)-based catalysts...................................... 42 The 2nd International Doctoral Conference on Advances in Chemistry 6 Recovery of critical metals from spent lithium batteries ...................................................................... 44 CeO2 Nanoscissors: Hydrolytic Cleveage of Environmentally and Bioologically Relevant Molecules ......... 46 Photocatalysts based on TiO2 and molybdenum clusters – one step closer towards solar light-driven water remediation ..................................................................................................................................... 48 Invisible Forces, Visible Effects: Magnetically Structured MOF Hybrids in Pebax® 1657 ........................... 50 The effect of Cu:Zn ratio in CuZnAl mixed oxides for catalytic transfer hydrogenation of furfural ............ 52 Synthesis of highly dispersed Cu/SiO₂ catalysts for biomass-derived platform conversion: The role of the preparation method on catalyst performance ..................................................................................... 54 Enhancing Hydrogenolysis Performance via Tailored Cu Catalysts ........................................................ 56 Investigation of electrochemical degradation of pharmaceutical pollutants in 3D-printed lab-scale cells. 58 Fabrication of Nanofibrous Membranes by Electrospinning and Hybridspinning for GEN3 LIBs Separator Applications ..................................................................................................................................... 60 Analytical, Physical and Computational Chemistry .................................................................................................62 CS2+: A complex model for spectroscopic applications .......................................................................... 63 TiO₂ nanoparticles bio-decorated with natural secretions .................................................................... 65 Empowering near-patient diagnostics in surgical room through electrochemical sensing ....................... 67 Modification of silver solid amalgam electrodes with copper film for sensitive voltammetric analysis ..... 68 Lighting Smarter, Not Hotter: Safer and Better Medical Raman Spectroscopy by Design ......................... 70 Membrane Core: Carbon Nanotubes, Ionic Liquid, and the CO₂ Glow-Up ................................................ 72 Development of flow-through electrochemical cell RaFEC for oxidation state adjustment of superheavy elements homologues – progress report ............................................................................................. 74 Study of the effect of interface defect Layers (IDL1 and IDL2) on CsGeI3 perovskite solar cells by SCAPS 1D simulation ........................................................................................................................................ 76 Simulations of resonance Raman optical activity for transition metal EDDS complexes .......................... 78 Chemical Engineering and Technology ....................................................................................................................80 Ru/TiO2 catalysts for the 5-Hydroxymethylfurfural hydrodeoxygenation .............................................. 81 Hydrodeoxygenation of guaiacol over Ni/Al2O3 and Cu/Al2O3 catalysts: studies on the effect of metal sites83 The 2nd International Doctoral Conference on Advances in Chemistry 7 From Blue to White: Electrospun Fibers for High-Speed Visible-Light Communication ............................ 84 Effects of acid catalyst on the nanostructure of nickel sulfide thin films prepared by spin coating method ........................................................................................................................................................ 86 Leaching treatment of biomass for biofuel production with brewery wastewater .................................. 88 Recycling silicon from spent photovoltaic panels for use in electric car batteries ................................... 90 From Bulk to Beads: How Polymerization Method Drives MIP Performance............................................ 91 The Effect of Initial Layout and Friction Coefficient on the Brazil-nut effect in a Vertical Two-Bladed Mixer ........................................................................................................................................................ 93 Data Analysis and AI in Science and Technology......................................................................................................95 The Importance of Incorporating Advanced Forecasting Tools in Budget Planning and Strategic Decision Making ............................................................................................................................................. 96 Raman in Focus: Ensuring Quality for Reliable Machine Learning ......................................................... 98 Improving the Process of Model Discovery in Sparse Identification of Nonlinear Dynamics ................... 100 Voice Pathology Detection: From Dataset to Patients......................................................................... 102 Modelling, Simulation and Optimization of Solid Rocket Motor........................................................... 103 Assessing the reusability of microcentrifugal filters in serum analysis using FT-IR and machine learning 105 Software Sensors for Advanced Bioprocess Monitoring ...................................................................... 107 The influence of vowel selection on voice pathology classification ...................................................... 108 Raman in Focus: Autoencoder and Where to Find Them – A Neural Approach to Spectral Analysis ......... 110 Optimization of Risk Management of Selected Infrastructure Elements in Relation to Unconventional Aspects of Terrorist Attacks ............................................................................................................. 112 List of Presenters.....................................................................................................................................................113 The 2nd International Doctoral Conference on Advances in Chemistry 8 Invited Lectures Prof. Jiří Barek Jiří Barek is a professor at the Department of Analytical Chemistry of Charles University in Prague. He earned his undergraduate degree in Chemistry in 1972 and his PhD in Analytical Chemistry in 1977 at the same institution. His main research interest lies in electroanalytical chemistry, in particular the detection of biologically active organic compounds (pollutants, drugs, metabolites) using electrochemical sensors, flow-injection analysis with electrochemical detection, and the development of novel electrode materials. He leads or is affiliated with the UNESCO Laboratory of Environmental Electrochemistry and the UNESCO Trace Element Satellite Centre at Charles University, underlining his strong commitment to environmental and trace-analysis research. Professor Barek is also active internationally: he is affiliated with the International Union of Pure and Applied Chemistry (IUPAC) Analytical Chemistry Division, is a Fellow of the Royal Society of Chemistry (UK) and participates on editorial boards of major journals in analytical chemistry. Soňa Hříbalová, Ph.D. Soňa Hříbalová is a researcher at the University of Chemistry and Technology in Prague, Department of Glass and Ceramics, specializing in advanced functional ceramics and metamaterials. She earned her Ph.D. in Chemistry and Technology of Inorganic Materials, focusing on lead-free piezoelectric ceramics and transparent optical materials. Her research combines experimental and theoretical approaches to develop sustainable, high-performance materials. She is the author and co-author of several notable studies, including Describing the Effective Conductivity of Two-Phase and Multiphase Materials (2019) and Transparent Pyrochlore Ceramics – Optical Properties and Light Scattering Study (2024). Soňa Hříbalová is a Fulbright-Masaryk Scholar with research experience at Pennsylvania State University, USA, and a recipient of the UCT Rector’s Award for Outstanding Creative Achievement. Beyond her research, she has been active in academic leadership, serving on the university’s Ethics Committee and Faculty Academic Senate, and co-founding the Electronic PhD Guide, initiative to support early career researchers. The 2nd International Doctoral Conference on Advances in Chemistry 9 Inorganic Chemistry Session chair: Oldřich Cicvárek, UCT Prague The 2nd International Doctoral Conference on Advances in Chemistry 16 Chelidamic acid under control: effects of reaction conditions on copper(II) complex formation Zuzanna Walkowiak1,*, Jan Janczak2, Tomasz Rojek3 and Agnieszka Wojciechowska1 1 Institute of Advanced Materials, Faculty of Chemistry, Wroclaw University of Science and Technology University, 27 Wybrzeże Stanisława Wyspiańskiego St., 50-370 Wroclaw, Poland 2 Institute of Low Temperature and Structure Research Polish Academy of Sciences, Okólna 2, 50-422 Wroclaw, Poland 3 Department of Analytical Chemistry and Chemical Metallurgy, Faculty of Chemistry, Wroclaw University of Science and Technology University, 27 Wybrzeże Stanisława Wyspiańskiego St., 50-370 Wroclaw, Poland * zuzanna.walko[email protected]du.pl 4-Hydroxypyridine-2,6-dicarboxylic acid, known as chelidamic acid (H3cda, chel), is a heterocyclic organic compound of increasing importance in coordination chemistry. The growing interest in this ligand arises from the presence of four potential donor centres: the nitrogen atom in the pyridine ring, two oxygen atoms from the carboxyl groups, and one oxygen atom from the hydroxyl group. Depending on the pH of the medium, chelidamic acid may exist in various protonation states (H3cda, H2cda-, Hcda2-, cda3-) as well as in two tautomeric forms – the enol (4-hydroxypyridine) and the keto (4-pyridone) (Fig. 1). The equilibrium between these forms has a significant influence on the ligand’s coordination behaviour and on the structure of the resulting complexes [1]. Figure 1: a) Structural formula and b) tautomeric forms of chelidamic acid [1] To date, known coordination compounds of chelidamic acid encompass both discrete molecular complexes and coordination polymers with metal ions. In most cases, the ligand occurs in the enol form, forming stable systems with a tridentate (O, N, O) coordination motif [2]. The stepwise deprotonation of the carboxyl groups facilitates the controlled formation of metal-ligand-metal bridges, resulting in the formation of one-, two-, and three-dimensional coordination networks [3]. Chelidamic acid coordination compounds exhibit interesting physicochemical properties, including proton conductivity, luminescence, and magnetic behaviour. It has been demonstrated that some of these complexes form porous frameworks with high proton conductivity, making them promising candidates for application in fuel cells [4]. Other heterometallic systems (e.g., Ag/Cu) display optical and magnetic properties, suggesting their potential utility in optoelectronic technologies and sensors [5]. a) b) The 2nd International Doctoral Conference on Advances in Chemistry 17 The research focuses on the synthesis and characterization of novel copper(II) coordination compounds based on chelidamic acid and co-ligands: 1,10-phenanthroline (phen) and imidazole (Im). Particular attention is devoted to elucidating how reaction parameters i.e. pH, stoichiometry and type of co-ligand affect the self-organization of crystal structure, and physicochemical properties of the resulting compounds. A combination of crystallographic (single-crystal and powder X-ray diffraction) and spectroscopic methods (UV-Vis-NIR, FT-IR, FT-FIR, FT-Raman, EPR) was employed. Controlled modification of the reaction parameters resulted in the formation of two structural types of copper(II) coordination compounds: mononuclear [Cu(Hcda)(phen)(H2O)]∙H2O (1), [Cu(Hcda)(Im)(H2O)]∙0.5H2O (3) and trinuclear [Cu3(μ-O-cda)(cda)(phen)4]∙13H2O (2), [Cu3(cda)2(Im)2(H2O)6] (4) (Fig. 2). In the monomeric complexes, the Cu(II) ion adopts a coordination sphere defined by a tridentate (O,N,O) Hcda2ligand. In contrast, within the trinuclear assemblies, the metal centres are interconnected through bridging carboxylate groups (2) or phenolic oxygen atoms (4) originating from the fully deprotonated cda3anions. The obtained results provide valuable insights into structure-property relationships in chelidamic acid-based coordination compounds and contribute to the design of multifunctional coordination materials. Figure 2: Crystal structures of copper(II) coordination compounds with chelidamic acid and: (a) 1,10-phenanthroline (1,2); (b) imidazole [3,4] References [1] Ramić, A. E.; Eichel, R.A.; Dinse, K.-P.; Titz, A.; Schmidt, B. Complexation of Copper(II)−Chelidamate: A Multifrequency-Pulsed Electron Paramagnetic Resonance and Electron Nuclear Double Resonance Analysis. J. Phys. Chem. B 2006, 110, 20655. DOI: 10.1007/s10953-022-01164-0. [2] Uçar, İ.; Vural, H.; Küçük, E. Two new chelidamate complexes with the 4-methoxypyridine: A combined theoretical and experimental study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2015, 151, 667. DOI: 10.1016/j.saa.2015.07.023. [3] Lin, W.-F.; Wu, M.-F.; Dai, S.-C.; Dai, W.-L.; Zou, J.-P. A novel (4,6)-connected 3D metal-organic framework based on chelidamic acid: Synthesis, crystal structure and photoluminescence. Inorganic Chemistry Communications 2013, 35, 326. DOI: 10.1016/j.inoche.2013.07.008. [4] Lu, Y.-B.; Huang, J.; Yuan, X.-R.; Liu, S.-J.; Li, R.; Liu, H.; Liu, M.-P.; Wen, H.-R.; Zhu, S.-D.; Xie, Y.-R. A Three-Dimensional Porous Mn(II)-Metal-Organic Framework Based on a Caged Structure Showing High Room-Temperature Proton Conductivity. Cryst. Growth Des. 2022, 22, 1045. DOI: 10.1021/acs.cgd.1c00872. [5] Zou, J.-P.; Zhou, G.-W.; Zhang, X.; Wang, M.-S.; Lu, Y.-B.; Zhou, W.-W.; Zhang, Z.-J.; Guo, G.-C.; Huang, J.-S. A novel heterometal–organic coordination polymer with chelidamic acid: nonlinear optical and magnetic properties. CrystEngComm 2009, 11, 972. DOI: 10.1039/B900727J. (2) (3) (4) (1) The 2nd International Doctoral Conference on Advances in Chemistry 18 Organic Chemistry Session chair: Killiann Heinz, UCT Prague The 2nd International Doctoral Conference on Advances in Chemistry 19 Green Chemistry in the Coatings Industry Shady Azir1,* 1 Chemist at International Group for Modern Coatings (MIDO) * [email protected] The growing global emphasis on sustainability has transformed green chemistry from an emerging concept into a core industrial priority, especially within the paints and coatings sector. Green chemistry—defined as the design of chemical products and processes that minimize or eliminate hazardous substances offers a framework for innovation that reduces environmental impact while maintaining product performance. Guided by twelve key principles, it focuses on improving energy efficiency, reducing toxicity and waste, and promoting the use of renewable resources. The coatings industry, historically reliant on solvent-based systems and heavy metals, faces challenges such as volatile organic compound (VOC) emissions, toxic by-products, and non-biodegradable waste. These issues have prompted stricter environmental regulations and growing consumer demand for sustainable alternatives. Green chemistry provides viable solutions through the development of low-VOC waterborne coatings, the use of biodegradable and bio-based raw materials, and the introduction of advanced coating technologies such as powder and UV-curable coatings. Adopting green chemistry practices brings multiple benefits. Environmentally, it reduces pollution, conserves resources, and enhances worker safety. Economically, it supports regulatory compliance, cuts energy and waste disposal costs, and drives competitiveness by meeting the rising demand for eco-friendly products. Additionally, sustainable coatings often demonstrate superior performance in durability, application ease, and drying efficiency. The transition to greener coatings requires collaboration among manufacturers, raw material suppliers, regulatory agencies, and consumers. Industry associations such as the American Coatings Association (ACA) and the European Coatings Association (ECA) play key roles in advancing sustainability through research, certification, and best practice dissemination. Ultimately, green chemistry is redefining the future of the paints and coatings industry. By integrating sustainable materials and technologies, companies can achieve environmental responsibility without compromising quality or profitability. This shift is not merely a regulatory necessity but a strategic opportunity to build a resilient, innovative, and environmentally conscious industry. The 2nd International Doctoral Conference on Advances in Chemistry 20 References [1] “Green chemistry creates coatings from nature: Turning biomass into highquality coatings.” University of Groningen & AkzoNobel. Science Advances (2020). — using biomass (furfural) with light, oxygen & UV to create new coatings/monomers replacing acrylates. [2] Jensma, A., Elders, N., Van den Berg, K. J., & Feringa, B. L. (2024). Waterborne polymers and coatings from biobased butenolides. Green Chemistry, 26, 9676. — development of biobased acrylate replacements for solventborne and UVcuring coatings; moving toward waterborne dispersions. The 2nd International Doctoral Conference on Advances in Chemistry 21 New NHC ligands based on optically pure helicenes for sustainable H2-driven C–C bond forming reactions Nikola Broftová1,2,3, Isabel Gay-Sanchez1, Irena G. Stará1, Ivo Starý1 and Johannes F. Teichert3,* 1 Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences (IOCB Prague), Flemingovo nám. 542/2, 160 00 Praha 6-Dejvice, Czechia 2 University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia 3 Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz, Germany * [email protected] Helicenes are rigid, helically shaped π-conjugated structures, and thus provide an excellent platform for the design of chiral ligands for asymmetric catalysis [1], [2]. Their well-defined three-dimensional architecture makes them particularly attractive for incorporation into N-heterocyclic carbene (NHC) ligands — one of the most versatile and robust ligand families in transition-metal catalysis [3]. In this work, we present the design, synthesis, and first catalytic applications of new helicene-based chiral NHC ligands in stereoselective hydrogen-driven C–C bond forming reactions. The target reaction, a copper(I)-catalysed reductive coupling between alkynes and allylic chlorides (Figure 1), represents a sustainable alternative to traditional C–C bond forming methods as it employs molecular hydrogen (H₂) as a reducing agent, avoiding stoichiometric organometallic reagents [4]. Figure 1: Asymmetric H2-driven reductive coupling reaction with chiral helicene-derived NHC ligands Optically pure oxahelicenes were synthesized via a diastereoselective [2+2+2] cycloisomerization strategy using a chiral auxiliary approach [5], providing helicene derivatives with excellent stereochemical purity without the need for HPLC separation. These helicenes were further functionalized to form bis-helicene imidazolium salts, which serve as precursors to novel chiral NHC ligands. The 2nd International Doctoral Conference on Advances in Chemistry 22 The prepared ligands were evaluated in Cu(I)-catalyzed asymmetric reductive couplings under H₂ atmosphere. The first catalytic results confirmed the activity of the helicene-based NHC systems and demonstrated their potential for stereoinduction in this challenging transformation. References [1] Shen, Y.; Chen, C.-F. Helicenes: Synthesis and Applications, Chem. Rev. 2012, 112 (3), 1463–1535. [2] Sánchez, I. G.; Šámal, M.; Nejedlý, J.; Karras, M.; Klívar, J.; Rybáček, J.; Buděšínský, M.; Bednárová, L.; Seidlerová, B.; Stará, I. G.; Starý, I., Oxahelicene NHC ligands in the asymmetric synthesis of nonracemic helicenes. Chemical Communications 2017, 53 (31), 4370-4373. [3] Hopkinson, M. N.; Richter, C.; Schedler, M.; Glorius, F., An overview of N-heterocyclic carbenes. Nature 2014, 510 (7506), 485-496. [4] Brechmann, L. T.; Kaewmee, B.; Teichert, J. F. H₂-Mediated Copper-Catalyzed C–C Coupling Reactions: Selective Formation of Skipped Dienes, ACS Catal. 2023, 13 (19), 12634–12642. [5] Žádný, J.; Jančařík, A.; Andronova, A.; Šámal, M.; Vacek Chocholoušová, J.; Vacek, J.; Pohl, R.; Šaman, D.; Císařová, I.; Stará, I. G.; Starý, I. A General Approach to Optically Pure [5]-, [6]-, and [7]Heterohelicenes, Angew. Chem. Int. Ed. 2012, 51 (24), 5857–5861. The 2nd International Doctoral Conference on Advances in Chemistry 23 Synthesis and properties of helicene-indenofluorenes Katsiaryna Kutsenka1,2*, Lucie Bednárová1, Irena G. Stará1 and Ivo Starý1 1 Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nám. 2, 166 10 Prague, Czechia 2 Department of Organic Chemistry, Faculty of Science, Charles University, Hlavová 8, 128 00 Prague, Czechia * [email protected] Over the last two decades, interest in high-performance organic semiconductors, especially as active layers in organic field-effect transistors and organic light emitting diodes, has dramatically increased. Hybrids of helicenes with indenofluorenes – helicene-indenofluorenes (HIFs) – might serve as promising functional molecules. The helicene motif is known to enable chiral induced spin selectivity and circularly polarized luminescence while the indenofluorene core (an antiaromatic analogue of pentacene) can improve charge transport [1]. Here, we describe the synthesis and properties of HIF-diones 2a and 2b, baring nitrogen and sulfur moieties, respectively, along with the corresponding HIF hybrids 3a and 4a. (Figure 1). Enantiopure helicenes (M,R)-1a and 1b were obtained with excellent enantioand diastereoselectivity via diastereoselective [2+2+2] cyclotrimerization reaction of chiral aromatic triynes developed in our group [2]. From these precursors HIF-diones 2a and 2b were prepared in Suzuki cross-coupling with a bis(boronic acid pinacol ester) followed by intramolecular Friedel-Crafts acylation. The HIF-diones and their regioisomers show interesting chiroptical behaviour, including large Stokes shifts (ca. 200 nm) and dissent glum values (10-3). Nucleophilic addition of lithiated TIPS-acetylene to HIF-dione 2a with following dearomatization provided HIF 3a, while a Knoevenagel condensation yielded HIF 4a. The HIFdiones 2a and 2b together with regioisomers, and HIFs 3a and 4a are promising candidates for further exploration in molecular electronics. The 2nd International Doctoral Conference on Advances in Chemistry 24 ( M , M , R , R )- 3a >99% de , >99% ee ( M , R )- 1a X = N ( M , R )- 1b X = C-SMe + 2 minor regioisomers ( M , M , R , R )- 2a X = N ( M , M , R , R )- 2b X = C-SMe O X Tol Br O O O X O X Tol Tol ( M , M , R , R )- 4a O N O N Tol Tol TIPS TIPS O N O N Tol Tol NC CN CN NC CO2Me CO2Me Bpin pinB + Figure 1: Synthesis of HIF-diones and their derivatives This work was supported by the European Commission (Grant Agreement No. 859752), Czech Science Foundation (reg. No. 20-23566S and 24-10787S), and IOCB CAS (RVO:61388963). References [1] Frederickson C. ; Rose B.; Haley M. Explorations of the Indenofluorenes and Expanded Quinoidal Analogues. Acc. Chem. Res. 2017, 50, 977. DOI: 10.1021/acs.accounts.7b00004. [2] Šámal M.; Chercheja S.; Rybáček J.; Vacek Chocholoušová J.; Vacek J.; Bednárová L.; Šaman D.; Stará I.G.; Starý I. An Ultimate Stereocontrol in Asymmetric Synthesis of Optically Pure Fully Aromatic Helicenes J. Am. Chem. Soc. 2015, 137, 8469. DOI: 10.1021/jacs.5b02794. The 2nd International Doctoral Conference on Advances in Chemistry 25 Smart Nanocarriers for Targeted Radiotherapy of Hypoxic Tumours Denisa Skurková1,2,3,*, Miroslav Vetrík2, Edmond Gravel3, Eric Doris3 and Martin Hrubý2 1 Department of Polymers, Faculty of Chemistry and Technology, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia 2 Department of Supramolecular Polymer Systems, Institute of Macromolecular Chemistry, Czech Academy of Science, Prague, Heyrovského nám. 2, 162 00 Prague, Czechia 3 Université Paris-Saclay, CEA, Département Médicaments et Technologies pour la Santé, SCBM, 91191 Gif-surYvette, France * denisa.skurk[email protected]r Nanotechnology has shown great promise in medicine, particularly for targeted drug delivery. A major challenge is transporting therapeutic agents across biological barriers efficiently and safely, while overcoming issues like poor solubility, low stability, and limited bioavailability. Micelles, self-assembled structures with hydrophobic cores and hydrophilic shells, offer high loading capacity, extended circulation, and favourable biodistribution, making them ideal nanocarriers. Solid tumours often contain hypoxic regions due to abnormal vasculature and rapid cell proliferation. This low-oxygen environment reduces the generation of DNA-damaging reactive oxygen species during radiotherapy, causing radioresistance and poorer treatment outcomes. Designing nanocarriers that respond to hypoxia and deliver both oxygen and radioenhancing agents can overcome these limitations, improving therapeutic efficacy. The objective of this project is to design multifunctional micellar nanocarriers for enhanced radiotherapy and hypoxia-targeted therapy. These carriers are self-assembled micelles composed of amphiphiles with three main components: a hydrophilic PEG chain for biocompatibility and passive tumour targeting via the EPR effect, a perfluorinated core for efficient molecular oxygen transport, and stimuli-responsive linkers that trigger payload release under tumour-specific conditions. The stimuliresponsive linker is a hypoxia-sensitive azo bond cleaved by overexpressed azo-reductases. The micelles encapsulating gold nanoparticles act as radioenhancers, which amplifies radiotherapy through secondary electron generation and reactive oxygen species (ROS) formation. This integrated approach enables a multifaceted assault on tumour cells through oxygen delivery, ROS amplification, and controlled radioenhancer release. We prepared two types of amphiphiles, as shown in Figure 1, bearing either carbon or perfluorinated tails to compare their oxygen-loading capacity and micellar stability. Two amphiphilic azobenzenecontaining monomers, PFOA–azo–PEG and C18–azo–PEG, bearing either perfluorinated or aliphatic hydrophobic tails, were successfully synthesized and characterized. Both formed stable micelles through self-assembly in water, confirmed by the Tyndall effect and characterized by DLS and zeta potential analysis. The micelles exhibited narrow size distributions around 17–18 nm, suitable for passive tumour targeting via the EPR effect, and near-neutral surface charge, confirming colloidal The 2nd International Doctoral Conference on Advances in Chemistry 32 From Lab to Field: Sandwich Immunochromatographic Test for the Detection of Human Growth Hormone in Seized Doping Supplements Michelle Fialová1,*, Barbora Holubová1, Ludmila Karamonová1 and Martin Kuchař2 1 Department of Biochemistry and Microbiology, Faculty of Food and Biochemical Technology, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia 2 Forensic Laboratory of Biologically Active Substances, Department of Chemistry of Natural Compounds, Faculty of Food and Biochemical Technology, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia * fialov[email protected] The use of prohibited substances to enhance physical performance has become a widespread problem. Over the past decade, human growth hormone (HGH) has emerged as a frequently abused doping agent. This polypeptide hormone is popular among both professional and amateur athletes for its anabolic properties and lipolytic effects. Doping supplements containing HGH are available in various forms: injection vials, nasal sprays, or tablets. These products can be easily purchased on the black market or at gyms and fitness centres. The use of illegally obtained HGH can lead to serious side effects and adverse reactions, including death. Moreover, the concentration of HGH in these black-market preparations may differ from the amount indicated on the packaging, further increasing the health risks. In response to the widespread illegal distribution of HGH supplements, the police and customs authorities are stepping up controls and promoting the development of analytical methods to identify and quantify prohibited substances in seized doping products. In this study, we designed a gold nanoparticle–based sandwich immunochromatographic test for rapid detection of HGH in doping supplements, suitable for laboratory and field use. The test was assembled with commercially available antibodies: a monoclonal anti-HGH as the capture antibody and a rabbit polyclonal anti-HGH as the detection antibody. For visual evaluation of the results, gold nanoparticles were conjugated with a secondary goat anti-rabbit antibody. The developed system achieved a visual limit of detection of 5 ng/mL. Afterwards, the developed test was applied to a series of doping supplements that had been seized and provided by the Police of the Czech Republic. HGH was present in all supplements, and the results were subsequently confirmed by LC-MS. A newly developed test for detecting HGH in illegal preparations may prove to be an important tool for the police and customs authorities in the Czech Republic in combating the illegal trade in HGH. Acknowledgment This work was supported by a grant from the Ministry of the Interior of the Czech Republic No. VJ01010043 entitled Pharmacrime – forensic identification of prohormones and counterfeit drugs. The 2nd International Doctoral Conference on Advances in Chemistry 33 Chasing Novel Cannabinoids: Development of a Rapid Test for the Detection of HHC Adéla Chemišincová1,*, Barbora Holubová1, Martin Kuchař2 and Petr Palivec2 1 Department of Biochemistry and Microbiology, Faculty of Food and Biochemical Technology, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia 2 Forensic Laboratory of Biologically Active Substances, Department of Chemistry of Natural Compounds, Faculty of Food and Biochemical Technology, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia * [email protected] Hexahydrocannabinol (HHC) is a semi-synthetic cannabinoid that has recently gained significant attention as an emerging psychoactive substance on the consumer market. Although HHC was first synthesized in the 1940s, it remained largely obscure for decades; until now. Since 2021, HHC has rapidly entered the global drug market, and its presence in Europe was first reported in 2022. As a hydrogenated analogue of THC, HHC exhibits similar structural features (Fig. 1) and potential psychoactive effects, making it a popular legal alternative to THC despite limited knowledge of its pharmacology and metabolism. As evidenced by several cases of poisoning, particularly among children and adolescents, HHC is a potentially dangerous substance. All these factors only emphasize the importance of developing rapid and sensitive method for HHC detection. Figure 1: Structural difference between THC (a.) and HHC (b.) In this work, we developed a gold nanoparticle-based immunochromatographic test for the detection of HHC. For this purpose, a commercial THC-BSA conjugate and antibodies against THC were used, since no commercial antibodies against HHC are currently available. This approach was feasible due to the high structural similarity between HHC and THC, resulting in significant cross-reactivity of the anti-THC antibodies with HHC. Two competitive lateral-flow systems were assembled using different monoclonal anti-THC antibodies, achieving visual detection limits of 100 ng/mL for (9R)-HHC and 80 ng/mL for Δ9-THC. Developing two systems proved advantageous, as they differed in the degree of cross-reactivity with other derivatives tested. Future work will focus on the synthesis of an HHC-BSA conjugate and the subsequent production of antibodies specific to HHC, in order to improve assay selectivity and sensitivity. Ultimately, the test is intended for the detection of HHC in human saliva samples. The 2nd International Doctoral Conference on Advances in Chemistry 34 Acknowledgment This work is supported by the Ministry of the Interior of the Czech Republic under Grant No. VB02000042, Development of field immunochemical tests from saliva to detect intoxication with Kratom and new phytocannabinoids. The 2nd International Doctoral Conference on Advances in Chemistry 35 Electrochemical Screening of Ergosterol in Mold-Contaminated Food Using Square-Wave Voltammetry Dominik Novák1*, Milan Sýs2, Iveta Brožková1, Marian Vojs3, Tomáš Mikysek2 and Lucie Korecka1 1 Department of Biological and Biochemical Sciences, Faculty of Chemical Technology, University of Pardubice, Studentská 573, 532 10 Pardubice, Czech Republic 2 Department of Analytical Chemistry, Faculty of Chemical Technology, University of Pardubice, Studentská 573, 532 10 Pardubice, Czech Republic 3 Institute of Electronics and Photonics, Faculty of Electrical Engineering and Information Technology, Slovak University of Technology in Bratislava, Ilkovičova 3, Bratislava SK-812 19, Slovak Republic * [email protected] Ergosterol [ergosta-5,7,22-trien-3β-ol], an essential molecule for fungi, is integrated into the plasma membrane belonging to the group of mycosterols. The molecular structure of ergosterol closely resembles that of cholesterol [1]. The differences are a methyl group on the first ring and two double bonds. From this analogy, its chemical properties can be inferred. Similar to cholesterol, ergosterol is crucial for membrane fluidity, permeability, and structural integrity. All this behaviour depends on the ergosterol content. Besides fungi, ergosterol is also present in animal cells, where it serves as the precursor of vitamin D, and it is called provitamin D2 [1-3]. The main producers of ergosterol are fungi, which are widely distributed in the environment. For this reason, ergosterol is a commonly encountered substance. In the past, ergosterol was used as a precursor of vitamin D for industrial production. Now, it is used in the pharmaceutical and cosmetic industries, thanks to its antioxidant, anti-cancer, and anti-inflammatory potential [1,4]. While microbiological methods are traditionally used for this purpose, they are often time-consuming, particularly due to complexity of food matrices. In comparison, detection of the ergosterol is faster and does not have a problem with the food matrix [4,5]. Therefore, ergosterol could be utilized as a reliable biomarker for assessing fungal contamination in food products. High-performance liquid chromatography (HPLC) and gas chromatography (GC) are commonly used for the detection of ergosterol, both frequently coupled with mass spectrometry (MS) [5]. Other detection methods are electronic nose or electrochemical methods. This is possible due to the presence of hydroxyl group in ergosterol structure, which can be oxidized or reduced. The used electrochemical methods include voltammetry, especially square wave voltammetry with use of the glassy carbon electrode (GC) or boron-doped diamond electrode (BDDE) [6]. The aim of our study was to detect ergosterol in food samples contaminated with molds. Firstly, the extraction procedure of ergosterol from the food matrix was optimized for our purposes. Consequently, we had to optimize the measuring conditions for different electrodes. Thereafter, newly developed The 2nd International Doctoral Conference on Advances in Chemistry 36 screen-printed sensors with boron-doped diamond working electrode (SP-BDDE) were used for the electrochemical measurements. Acknowledgment This research has been supported by the project of the Faculty of Chemical Technology, University of Pardubice SGS_2025_004. References [1] Rangsinth, P.; Sharika, R.; Pattarachotanant, N.; Duangjan, C.; Wongwan, C.; Sillapachaiyaporn, C.; Nilkhet, S.; Wongsirojkul, N.; Prasansuklab, A.; Tencomnao, T.; et al. Potential beneficial effects and pharmacological properties of ergosterol, a common bioactive compound in edible mushrooms. Foods 2023, 12, 2529. https://doi.org/10.3390/foods12132529 [2] Tanwar, S.; Kalra, S.; Bari, V. K. Insights into the role of sterol metabolism in antifungal drug resistance: a mini-review. Front Microbiol 2024, 15, 1409085. DOI: 10.3389/fmicb.2024.1409085 [3] Jordá, T.; Puig, S. Regulation of ergosterol biosynthesis in Saccharomyces cerevisiae. Genes 2020, 11, 795. DOI: 10.3390/genes11070795 [4] Rodrigues, M. L. The multifunctional fungal ergosterol. MBio 2018, 9, e01755-18. DOI: 10.1128/mbio.01755-18 [5] Parsi, Z.; Górecki, T. Determination of ergosterol as an indicator of fungal biomass in various samples using non-discriminating flash pyrolysis. J. Chromatogr. A 2006, 1130 (1), 145–150. DOI: 10.1016/j.chroma.2006.07.045 [6] Vukojević, V.; Djurdjić, S.; Švorc, Ľ.; et al. Analytical approach for detection of ergosterol in mushrooms based on modification free electrochemical sensor in organic solvents. Food Anal. Methods 2018, 11, 2590–2596. DOI: 10.1007/s12161-018-1249-3. The 2nd International Doctoral Conference on Advances in Chemistry 37 Garlic-Derived Allicin in Biofilm Disruption: Comparative Delivery Approaches Nina Nováková1,*, Dominik Maršík2, Lucie Mašková1, Olga Maťátková2, Ondřej Kašpar1 and Viola Tokárová1 1 Department of Chemical Engineering, Faculty of Chemical Engineering, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia 2 Department of Biotechnology, Faculty of Food and Biochemical Technology, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia * [email protected] Biofilm formation represents a significant barrier to the treatment of chronic bacterial infections, as microorganisms embedded in the biofilm matrix exhibit increased tolerance to antibiotics and immune defences due to the protective extracellular polymeric substances and altered metabolic activity. Pseudomonas aeruginosa is an important opportunistic pathogen capable of causing persistent respiratory tract infections in patients with cystic fibrosis. Innovative therapeutic strategies are therefore needed to overcome biofilm-related resistance. Allicin is a biologically active compound characteristic of the Allium genus, especially garlic. This substance is known for its strong antimicrobial properties and has been shown to inhibit the quorum sensing process in bacteria [1], thereby affecting their ability to form biofilms. Thanks to these versatile properties, allicin is a promising candidate for combination therapies aimed at treating infections caused by antibiotic-resistant biofilms. The synthetic preparation of allicin is complicated by its high instability – allicin easily decomposes into other organosulfur derivatives. For this reason, its direct use in practice is limited, and attention is focused primarily on its in-situ formation through an enzymatic reaction between alliin and alliinase [2]. To mimic this natural mechanism, we use spray-dried particle systems with a core-shell architecture that spatially separates the two precursors, alliin and alliinase. Upon exposure to moisture, diffusion through the cell allows them to interact, leading to the controlled formation and release of allicin [3]. This biomimetic approach enables localized formation of the active compound in the liquid or gas phase as needed, potentially enhancing its ability to disrupt biofilm while maintaining stability during storage and delivery. This work compares different strategies for delivering allicin in terms of their release and antimicrobial efficacy against Pseudomonas aeruginosa biofilms. At the same time, we aim to simulate the relevant pulmonary environment by evaluating the activity of allicin in combination with selected commercial so-called last-resort antibiotics. By combining natural enzymatic synthesis principles with engineered particle systems, we aim to develop an effective and biocompatible method for biofilm distribution. The 2nd International Doctoral Conference on Advances in Chemistry 38 Acknowledgements This research has been supported by the Ministry of Education, Youth and Sports of the Czech Republic grant Talking microbes - understanding microbial interactions within One Health framework (CZ.02.01.01/00/22_008/00045), by the Czech Science Foundation (GAČR), project No. 23-07356S and by the departmental grant A1_FCHI_2025_004. References [1] Alum, E. U.; Gulumbe, B. H.; Izah, S. C.; Uti, D. E.; Aja, P. M.; Igwenyi, I. O.; Offor, C. E. Natural productbased inhibitors of quorum sensing: A novel approach to combat antibiotic resistance. Biochemistry and Biophysics Reports 2025, 43. DOI: 10.1016/j.bbrep.2025.102111. [2] Jánská, P.; Knejzlík, Z.; Perumal, A. S.; Jurok, R.; Tokárová, V.; Nicolau, D. V.; Štěpánek, F.; Kašpar, O. Effect of physicochemical parameters on the stability and activity of garlic alliinase and its use for insitu allicin synthesis. Plos one 2021, 16(3), e0248878. DOI: 10.1371/journal.pone.0248878. [3] Mašková, L.; Jánská, P.; Klimša, V; Knejzlík, Z.; Tokárová, V.; Kašpar, O. Development of compartmentalized antibacterial systems based on encapsulated alliinase. Advanced Powder Technology 2021, 32(8), 2720-2732. DOI: 10.1016/j.apt.2021.05.045. The 2nd International Doctoral Conference on Advances in Chemistry 39 When Curcumin Meets the Lung: Modelling Pulmonary Drug Delivery in the Lab Kateřina Slaninová1,*, Lenka Vyhlídalová1 and Denisa Lizoňová1 1 Department of Chemical Engineering, Faculty of Chemical Engineering, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia * [email protected] The lungs offer an attractive route for drug delivery due to their large surface area, extensive vascularization, and relatively low biological barriers [1]. These features enable both local and systemic administration, making pulmonary delivery particularly suitable for compounds with poor oral bioavailability. However, traditional studies often rely on animal models, which raise ethical and translational concerns. This has driven the development of in vitro systems that replicate key aspects of the lung epithelial barrier (Figure 1). Figure 1: Example of an advanced in vitro alveolar model on a Transwell® insert In this study, we established a simplified in vitro lung barrier model using a Transwell® insert containing a polycarbonate membrane with 0.4 µm pores. This configuration enables cell growth on both sides of the membrane and supports air–liquid interface (ALI) culture, mimicking physiological conditions in the alveoli. The human alveolar epithelial cell line A549 (immortalized and cancer-derived) was seeded onto the membrane, and after reaching confluence, the apical medium was removed to initiate ALI culture. Immunofluorescent staining confirmed the presence of the tight junction protein zonula occludens-1 and expression of surfactant protein C (SP-C) after 14 days in culture, indicating epithelial differentiation under ALI compared to submerged conditions (SUB). The 2nd International Doctoral Conference on Advances in Chemistry 40 Barrier properties were evaluated through Trans-Epithelial Electrical Resistance (TEER) and paracellular permeability measurements. TEER values reached approximately 20 Ω·cm²after 10 days of culture, while apparent permeability (P_app) for the marker Lucifer yellow was 5 × 10⁻⁵ cm/s for ALI cultures and 6.6 × 10⁻⁵ cm/s for submerged cultures. Although the A549 monolayer does not form a very tight barrier [2], it still shows important features of the lung epithelium, such as the production of surfactant. This makes it a useful model for studying how drugs pass through the lung epithelial barrier. Phospholipid-stabilized curcumin nanocrystals (CCNC) were then prepared, achieving an average particle size of about 170 nm [3]. A resazurin cell viability test showed that 25 µg/mL was a safe concentration for permeability experiments. Initial tests with crude curcumin showed that “drug” transfer across the membrane increased when both lipids and proteins were present in the acceptor compartment of the insert, likely because these components improved curcumin’s solubility and interactions. These same conditions, together with a protein-only control, were later used for experiments with CCNC. The amount of curcumin detected in the acceptor compartment was highest when both lipids and proteins were included, and permeability was slightly greater in submerged cultures compared to ALI cultures. This difference may have been caused by interactions between the surfactant and the nanocrystals or by changes in the stiffness of the barrier. Since the experiments were carried out in suspension rather than through aerosol delivery, it is also possible that part of the surfactant layer was removed or formed micelles that trapped some of the curcumin. In summary, we developed and tested a simple lung epithelial model based on A549 cells grown in a Transwell® insert. The model reproduces key properties of the alveolar barrier, including the presence of tight junctions and surfactant production. Although the barrier was only moderately tight, it offers a practical and ethical in vitro system for studying how drugs and nanocarriers move across the lung epithelium. Our findings also show that the surfactant layer and the composition of the surrounding medium play an important role in curcumin transport and should be considered when developing inhaled drug delivery systems. References [1] Yanamadala, Y.; Muthumula, C. M. R.; Khare, S.; Gokulan, K. Strategies to Enhance Nanocrystal Formulations for Overcoming Physiological Barriers Across Diverse Routes of Administration. Int J Nanomed 2025, 20, 367-402. DOI: [10.2147/Ijn.S494224]. [2] Srinivasan, B.; Kolli, A. R.; Esch, M. B.; Abaci, H. E.; Shuler, M. L.; Hickman, J. J. TEER Measurement Techniques for In Vitro Barrier Model Systems. Jala-J Lab Autom 2015, 20(2), 107-126. DOI: [10.1177/2211068214561025]. [3] Lizonová, D.; Hládek, F.; Chvíla, S.; Baláz, A.; Stanková, S.; Stepánek, F. Surface stabilization determines macrophage uptake, cytotoxicity, and bioactivity of curcumin nanocrystals. Int J Pharmaceut 2022, 626. DOI: [10.1016/j.ijpharm.2022.122133]. The 2nd International Doctoral Conference on Advances in Chemistry 41 Environmental Chemistry Session chair: Annelie Kadlecová, UCT Prague The 2nd International Doctoral Conference on Advances in Chemistry 48 Photocatalysts based on TiO2 and molybdenum clusters – one step closer towards solar light-driven water remediation Marek Dubovský1,2*, Kaplan Kirakci1, Jiří Henych1,2 and Martin Šťastný1 1 Department of Materials Chemistry, Institute of Inorganic Chemistry, Czech Academy of Sciences, 250 68 Husinec-Řež, Czechia 2 Department of Environmental Chemistry and Technology, Faculty of Environment, Jan Evangelista Purkyně University in Ústí nad Labem, Pasteurova 3632/15, 400 96 Ústí nad Labem, Czechia * [email protected] The presence of harmful pollutants in the environment is an issue that is increasing in severity each year. One of the most promising solutions to the problem seems to be a group of materials known as nanostructured metal oxides (MOx), which exhibit excellent properties in terms of pollutant removal from water [1]. These properties include, but are not limited to, photocatalysis and reactive sorption for some materials (for example the ability of CeO2 to decompose sulfonamide drugs) [2]. However, such technology still possesses significant drawbacks, mainly due to the inability of MOx to sufficiently absorb visible light, making their use ineffective and costly. Finding ways to modify and improve their properties is therefore crucial. To achieve the aforementioned goal, i.e. photocatalytic materials with improved visible light absorption, composites of TiO2, a well-known photocatalyst, with octahedral molybdenum clusters (Mo6) were prepared. Mo6 are a new type of phosphorescent dyes that exhibit promising visible light absorption properties, which are nowadays studied for their potential uses in biomedicine and other fields of research [3]. It is theorized that Mo6 should act as photosensitizers to TiO2 and improve upon their properties using electron transfer. The synthesis of the composites was specifically made to be straightforward and simple to perform, utilizing nothing but simple electrostatic interaction between TiO2 and Mo6. The composites then underwent experiments trying to determine their photocatalytic properties on some chosen water pollutants, namely bisphenols-A, S and phenol. Overall, the modifications made to the TiO2 nanoparticles seem to be a major improvement over its pure form. Results from the photocatalytic experiments show that all composites were able to vastly outperform TiO2 in all instances, improving upon both the amount of removed pollutant and the removal rate. Photophysical measurements further show an overall decrease in the luminescence lifetime and formation of singlet oxygen, which point to efficient electron transfer and therefore an improvement in photocatalytic properties. Experiments using coumarin also show an increase in the production of hydroxyl radicals, which are thought to be the main driving force behind the removal process. The 2nd International Doctoral Conference on Advances in Chemistry 49 Although the initial results of the experiments show great promise, there are still a lot of unknowns that require answering, such as the stability of the materials in water, the exact mechanism and extent of the occurring processes and the matter of reproducibility and reusability. Further testing is therefore needed. References [1] Henych, J.; Šťastný, M.; Bavol, D.; Tolasz, J.; Bezdička, P.; Čundrle, J.; Kormunda, M.; Dimitrov, I.; Janoš, P.; Kirakci, K. Interfacial behavior of ceria grown on graphene oxide and its use for hydrolytic and photocatalytic decomposition of bisphenols A, S, and F. Environmental Science Nano 2025, 12, ISSN 2051-8161. DOI: 10.1039/D4EN00787E. [2] Henych, J.; Šťastný, M.; Kříženecká, S.; Čundrle, J.; Tolasz, J.; Dušková, T.; Kormunda, M.; Ederer, J.; Stehlík, Š.; Ryšánek, P.; Neubertová, V.; Janoš, P. Ceria-Catalyzed Hydrolytic Cleavage of Sulfonamides. Inorganic Chemistry 2024, 63(4), ISSN 0020-1669. DOI: 10.1021/acs.inorgchem.3c04367. [3] Kirakci, K.; Pola, R.; Rodrigues Tavare, M.; Pechar, M.; Přibyl, T.; Křížová, I.; Zelenka, J.; Ruml, T.; Etrych, T.; Lang, K. Radiosensitizing molybdenum iodide nanoclusters conjugated with a biocompatible N-(2-hydroxypropyl)methacrylamide copolymer; a step towards radiodynamic therapy. Materials Advances 2023, 23, ISSN 2663-5409. DOI: 10.1039/d3ma00577a. The 2nd International Doctoral Conference on Advances in Chemistry 50 Invisible Forces, Visible Effects: Magnetically Structured MOF Hybrids in Pebax® 1657 Jana Floreková1,*, Saeed Ashtiani1 and Karel Friess 1 1 Department of Physical Chemistry, Faculty of Chemical Engineering, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia * [email protected] The capture and selective separation of CO2 represents one of the most pressing challenges in modern science, as researchers strive to mitigate the impacts of climate change [1]. Human activity— particularly the combustion of fossil fuels—accounts for nearly 80% of total CO2 emissions, amounting to more than 8 billion tons annually [2]. The reduction of CO₂ emissions using membrane technologies is considered a clean and cost-effective approach compared to other techniques [3]. In this context, mixed matrix membranes (MMMs) emerge as a promising solution, synergistically combining the CO2-selective polymer Pebax® 1657 with the functional properties of metal–organic frameworks (MOFs), such as molecular sieving and specific gas interactions. In this study, we focus on the synthesis, fabrication, and characterization of Pebax® 1657-based MMMs containing 0 (neat polymer), 5, 10, 15, and 20 wt% of hybrid magnetic nanoparticles (MNPs) composed of aminefunctionalized UiO-66 (Zr-MOF) and Mn–Fe oxides. Every material holds a silent potential—it only needs to be organized. By applying magnetic fields, we introduce a new kind of order into the membrane world—one not born of randomness, but of controlled orientation at the level of atoms and domains. When applied during membrane fabrication, the magnetic field transforms the internal structure, converting a random dispersion into a precisely aligned structure that minimizes nanoparticle aggregation and ensures uniform distribution within the polymer matrix (Fig. 1). Permeation tests revealed that such structural control translates directly into performance: CO2 permeability increased from 71.5 to 245 Barrer, CO2/N2 selectivity from 43.6 to 73.3, and O2/N2 from 2.0 to 6.4. The application of a magnetic field during fabrication significantly enhanced the gas separation properties. Unlike conventional MMMs with randomly dispersed Pebax/Zr-MOF fillers, Pebax/MNP composites exhibited a simultaneous increase in both CO2 and O2 permeability and selectivity. This approach opens a new pathway for the development of advanced membranes with superior gas separation efficiency and the potential to reduce the overall carbon footprint. This improvement arises from a chemo-magnetic synergy: Amino-functional MOF domains enhance CO2 interactions via hydrogen bonding and polar affinity, while ferimagnetic Mn–Fe nanoparticles preferentially interact with paramagnetic O2 over diamagnetic N2—pushing the limits of O2/N2 selectivity. The 2nd International Doctoral Conference on Advances in Chemistry 51 Membranes were characterized using FTIR, SEM, XRD, TGA, and DSC analyses, confirming successful integration and interconnection between the MOF and Mn–Fe oxide components. The result is a nextgeneration membrane—a material that responds to magnetic fields, optimizes its internal structure, and separates gases with precision once dictated not by design, but by chance. Figure 1: Magnetic-field-induced organization of hybrid Zr–MOF/Mn–Fe fillers in Pebax®1657 mixed matrix membrane Acknowledgment This research was supported by the Czech Science Foundation (GAČR, grant No. 24-11041S) and the student research project A2_FCHI_2024_048. References [1] Sheraz, M.; Deyi, X.; Ahmed, J.; Ullah, S.; Ullah, A. Moderating the effect of globalization on financial development, energy consumption, human capital, and carbon emissions: evidence from G20 countries. Environmental Science and Pollution Research 2021, 28 (26), 35126-35144. [2] Bose, B. K. Global warming: Energy, environmental pollution, and the impact of power electronics. IEEE Industrial Electronics Magazine 2010, 4 (1), 6-17. [3] Yeo, Z. Y.; Chew, T. L.; Zhu, P. W.; Mohamed, A. R.; Chai, S.-P. Conventional processes and membrane technology for carbon dioxide removal from natural gas: A review. Journal of Natural Gas Chemistry 2012, 21 (3), 282-298. The 2nd International Doctoral Conference on Advances in Chemistry 52 The effect of Cu:Zn ratio in CuZnAl mixed oxides for catalytic transfer hydrogenation of furfural Evgeniya Grechman1*, Oleg Kikhtyanin2 and David Kubička1,2 1 Department of Sustainable Fuels and Green Chemistry, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia 2 Technopark Kralupy, University of Chemistry and Technology Prague, nám. G. Karse 7/2, 278 01 Kralupy nad Vltavou, Czechia * [email protected] Furfural (FF) has considerable potential as a feedstock for the sustainable production of bio-based chemicals [1]. Its annual production is about 300,000 tons, and 65% is used to obtain furfuryl alcohol (FA) [2]. FA is an important intermediate between pentoses and bio-based furan derivates. It is generally produced by direct FA hydrogenation with molecular hydrogen. However, pure H2 is difficult to transport and store, additionally it is produced from fossil reserves [3]. A promising environmentally and economically beneficial approach for FF hydrogenation is catalytic transfer hydrogenation (CTH) using alcohols as H2 donors. But a lot of work is necessary to develop highly active and selective catalysts for this process. In this study, we investigated the influence of Cu/Zn ratio on the physicochemical properties of CuZnAl hydrotalcite-like materials (HTCs, atomic ratio M2+/M3+=3), as well as the activity and selectivity of derived CuZnAl mixed oxides (MOs) in FF hydrogenation. All precursors were prepared by a coprecipitation method by varying Cu/Zn ratio in a reactive gel (Cu/(Cu+Zn)=0.1-1). CuZnAl MOs were obtained by the calcination of the HTC precursors at T=350 °C. The properties of all prepared samples were examined by several methods (AAS, XRD, SEM, N2 physisorption, H2-TPR, N2O chemisorption). The performance of CuZnAl MOs was evaluated in FF hydrogenation at mild reaction conditions and N2 atmosphere (T=135 °C and pN2=5 bar, t=4 hours) using Parr stirred autoclave and isopropanol as an H2 donor. SEM evidenced the layered morphology of the prepared materials and proved that synthesis conditions affected the size and morphology of HTC platelets. XRD showed that, in the all range of coprecipitation variables, the CuZnAl precursors were phase-pure HTCs, while the XRD patterns of calcined samples showed typical diffraction peaks of mixed metal oxides. BET surface area, determined by N2 physisorption, for non-calcined samples was in the range 41-93 m2/g. After calcination, it increased to 82-102 m2/g. H2-TPR profiles for MOs with lower Cu content showed one reduction peak at a temperature around 250 °C, i.e. higher than the typical value for CuO reduction. This proved that Cu atoms were embedded in the MO structure. With an increase in Cu content and a corresponding decrease in Zn content, two reduction peaks gradually appeared, which might be the result of a stronger interaction between CuO and Al. For MOs prepared from HTC precursors with a Cu/Zn ratio of 0.1-1, FF conversion under CTH conditions increased linearly with growing Cu content in the range of Cu/(Cu+Zn)=0.1-0.8, reaching the maximum value of 96.7% after 4 h. Nevertheless, the further growth in the Cu content did not improve the performance of the CuZnAl MOs, what could be attributed to the The 2nd International Doctoral Conference on Advances in Chemistry 53 agglomeration of Cu atoms during calcination and reduction steps. In all cases, FA selectivity was above 90%, thus evidencing the high efficiency of the CuZnAl MOs in the CTH of FF to FA. Additionally, the stability of the CuZnAl catalysts in the reaction was evaluated using a fixed-bed reactor. The obtained results proved the prospects of CuZnAl MOs as catalysts for the CTH of FF to FA at mild conditions in N2 atmosphere using isopropanol as an H2 donor. References [1] Avanthi, A.; Sanjeev, K.; Chhunji, S. K.; and Banerjee, R. Bioconversion of hemicelluloses of lignocellulosic biomass to ethanol: an attempt to utilize pentose sugars. Biofuels 2017, 8 (4), 431-444. DOI: 10.1080/17597269.2016.1249738. [2] Hoydonckx, H. E.; Van Rhijn, W. M.; Van Rhijn, W.; De Vos, D. E.; Jacobs, P. A. Furfural and Derivatives. In Ullmann's Encyclopedia of Industrial Chemistry. [3] Liu, Z.; Zhang, Z.; Wen, Z.; Xue, B. High Efficiency Catalytic Transfer Hydrogenation of Furfural to Furfuryl Alcohol Over Metallic Oxide Catalyst. Catalysis Letters 2022, 152 (12), 3537-3547. DOI: 10.1007/s10562-022-03924-5. The 2nd International Doctoral Conference on Advances in Chemistry 54 Synthesis of highly dispersed Cu/SiO₂ catalysts for biomass-derived platform conversion: The role of the preparation method on catalyst performance Keren Nderitu1* and Jaroslav Aubretch1 1 Department of Sustainable fuels and Green Chemistry, Faculty of Environmental technology, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia * [email protected] The transition from fossil-based to biomass-derived chemical production represents a critical step toward sustainable manufacturing. Copper-based catalysts offer an economically viable alternative to noble metal catalysts for hydrogenation and hydrogenolysis reactions, operating under milder conditions while maintaining high selectivity towards desired products. However, catalyst performance is strongly influenced by copper particle size and dispersion, which are directly determined by the preparation method employed. This study explores how different catalyst preparation methods influence the formation, dispersion, and catalytic performance of copper particles on silica supports. The research aims to establish clear structure-activity relationships in Cu particle size, dispersion and catalytic activity in two key biomass conversion reactions: dimethyl adipate (DMA) hydrogenolysis to 1,6-hexanediol and 5-hydroxymethylfurfural (HMF) hydrogenation to 2,5-bis(hydroxymethyl)furan (BHMF). Cu/SiO₂ catalysts containing 8 wt.% Cu were prepared using four methods: wet impregnation (WI), incipient wetness impregnation (IWI), deposition-precipitation (DP), and chemisorption-hydrolysis (CH). Five commercial silica supports with varying surface areas (125-850 m²/g) were used. The WI method was further optimized by adding citric acid as a capping agent and employing a mechanochemical approach, specifically ball milling. Catalysts were characterized using XRD, TPR, N₂O-chemisorption, XRF, and FTIR to assess CuO particle size, copper surface area, reducibility, and metal-support interactions. The preparation method significantly influenced CuO particle size and dispersion. DP-derived catalysts exhibited the smallest particles (<3 nm by XRD), the highest copper surface areas (4.7-6.4 m²/gcat), and optimal reducibility with complete reduction below 250°C. The dispersion was confirmed by in situ COFTIR, where CO adsorption on reduced Cu⁰ species showed a peak at 2111 cm⁻¹, and the intensities correlated well with Cu surface areas, following the order: Cu/SiO₂-DP (27), Cu/SiO₂-CWI (9.2), Cu/SiO₂CH (5), and Cu/SiO₂-IWI (1.7). The IWI method produced larger agglomerated particles (9-18 nm) with poor dispersion (<1 m²/gcat), requiring higher reduction temperatures (>270 °C). To optimize the WI method, citric acid addition reduced particle size to 3.9 nm (CWI), while mechano-chemical ball milling achieved <3 nm particles. Silica surface area showed minimal effect compared to the preparation method. The 2nd International Doctoral Conference on Advances in Chemistry 55 In DMA hydrogenolysis (250 °C, 100 bar H₂, 3h), DP catalysts achieved 32% conversion with 22% HDOL selectivity, significantly outperforming CWI (25%), CH (15%), and IWI (2%). A Clear inverse correlation between particle size and conversion was established. While DP showed highest conversion, CH exhibited superior intrinsic activity (TOF: 0.053 s⁻¹). For HMF hydrogenation (100 °C, 30 bar H₂, 3h), DP catalysts reached complete conversion with 100% BHMF yield after 60 minutes, compared to CWI (56% conversion), CH (19%), and IWI (2%). Remarkably, 100 °C proved optimal conditions for BHMF selectivity, while higher temperatures (180 °C) favoured over-hydrogenation to DMF. This research demonstrates that the selection and optimization of preparation methods affect the copper nanoparticle properties, directly translating to enhanced catalytic performance. The DP method is the most effective for creating highly dispersed active sites, while citric acid modification offers a practical route to improve the impregnation method. The established structure-activity relationships provide insights for preparing efficient non-noble metal catalysts for biomass valorisation, contributing to the development of sustainable chemical production pathways. The 2nd International Doctoral Conference on Advances in Chemistry 56 Enhancing Hydrogenolysis Performance via Tailored Cu Catalysts Sharmistha Saha1*, Jaroslav Aubrecht1 and David Kubička1, 2 1 Department of Sustainable Fuels and Green Chemistry, Faculty of Environmental Technology, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia 2 Technopark Kralupy, Náměstí G. Karse 7/2, 278 01 Kralupy nad Vltavou, Czechia * [email protected] Heterogeneous Cu-based catalysts are widely used in the hydrogenolysis, hydrocracking, and biomass hydrodeoxygenation reactions, due to the reduced Cu0/ (Cu0+Cu+) active sites. To avoid the sintering effect of these active sites, metal oxide supports such as ZnO, ZrO2, and Al2O3, are used [1, 2]. Two of the important parameters for achieving high performance from the Cu-based catalyst are the fine dispersion of Cu nanoparticles on supports and the optimal of Cu+/Cu0 ratio [2]. To achieve higher dispersion, support with a high surface area, for example, SiO2, is often considered rather than CeO2 or ZrO2. SiO2 is anticipated a suitable support as it is fairly inert and will produce less undesired products. On the other hand, due to weak CuO-SiO2 interaction, CuO crystallite size are larger and CuO easily reduces to the Cu0 leaving small portion of Cu+ sites which limits the achieving of high catalytic performance [3]. Therefore, the addition of a promoter such as ZnO, ZrO2, CeO2, Al2O3, TiO2, or MgO, might improve the Cu dispersion, avoid agglomeration, and boost the activity of the Cu/SiO2 catalyst. For instance, Scheur et al. mentioned the small amount of ZnO prevented agglomeration in Cu/ZnO/SiO2 catalyst [4], Lam et al. reported the dramatic effect of Zr4+ sites in Cu/ZrO2/SiO2 in the methanol formation from CO2 [5], Huang et al. reported that the addition of rare earth metal such as CeO2 in Cu/SiO2 controls the sintering of Cu-metal in glycerol hydrogenolysis [6]. In conclusion, there have been several studies on the addition of promoters to Cu/SiO2 catalysts, showing that the higher the Cu dispersion, the better the catalyst activity. But there is still an area to discuss regarding the oxidation state (Cu2+/Cu+1/Cu0/mixed state) of the Cu metal in the presence of a promoter in Cu/SiO2 when the promoters also tend to reduce with the Cu metal. Therefore, we systematically thought through the presence of ZnO, ZrO2, CeO2, Al2O3, TiO2, and MgO in Cu/SiO2 catalyst as promoters for an ester hydrogenolysis reaction. To do so, first, 5 wt% of promoters were deposited on the commercially available precipitate SiO2 by surface-sensitive (SS) or deposition precipitation (DP) method based on the promoter precursors. Afterwards, 8 wt% of Cu metal was deposited on the prepared supports i.e., ZnO/SiO2, ZrO2/SiO2, CeO2/SiO2, Al2O3/SiO2, TiO2/SiO2, and MgO/SiO2 by DP. To compare the results one Cu/SiO2 catalyst was also prepared in the same way. All the prepared supports and catalysts were characterized by XRF, XRD, NH3-TPD and H2-TPR. The NH3-TPD of the pure supports showed that ZnO/SiO2 had the highest number of acidity, and CeO2/SiO2 had the lowest. The XRD data revealed that the crystallite size of Cu metal was beyond the detection limit, further indicating a smaller crystallite size. The activity of all the catalysts were investigated on the hydrogenolysis of methyl butyrate in an autoclave for 3 h of reaction time The 2nd International Doctoral Conference on Advances in Chemistry 57 where butanol was considered as targeted product along with butyl butyrate as transesterification product. In of all catalyst, Cu/ZnO/SiO2 presented higher conversion as well as the butanol formation where the Cu/Al2O3/SiO2 was the minimal. To explain this activity and selectivity of the catalysts the effect of promoters further pointing the acidity of supports and reduction state of the copper metal was postulated. Acknowledgement Financial support the Czech Science Foundation (project No. GA25-17746S) and student project grant (project No. A1-FTOP-2501-005) are greatly acknowledged. References [1] Gong, N., et al., Realizing and revealing complex isobutyl alcohol production over a simple Cu–ZrO2 catalyst. ACS Catalysis, 2023. 13(6): p. 3563-3574. [2] Xu, S., et al., Synergistic role of Cu0 and acidic sites in Cu/Al2O3 catalysts for enhanced furfural hydrogenation to furfuryl alcohol. Chemical Engineering Journal, 2025: p. 167587. [3] Wang, X., et al., Cu/ZnO/SiO2 catalyst synthesized by reduction of ZnO-modified copper phyllosilicate for dimethyl ether steam reforming. Applied Catalysis A: General, 2017. 540: p. 37-46. [4] van de Scheur, F.T. and L.H. Staal, Effects of zinc addition to silica supported copper catalysts for the hydrogenolysis of esters. Applied Catalysis A: General, 1994. 108(1): p. 63-83. [5] Lam, E., et al., Zr (IV) surface sites determine CH3OH formation rate on Cu/ZrO2/SiO2-CO2 hydrogenation catalysts. Chinese Journal of Catalysis, 2019. 40(11): p. 1741-1748. [6] Huang, Z., et al., Effects of the precipitation agents and rare earth additives on the structure and catalytic performance in glycerol hydrogenolysis of Cu/SiO2 catalysts prepared by precipitation-gel method. Catalysis Today, 2014. 234: p. 223-232. The 2nd International Doctoral Conference on Advances in Chemistry 64 Figure 1: Potential energy curves of six lowest laying elecronic states of CS2+ The resulting dataset enables the simulation of CS²⁺ spectra under a variety of physical conditions (temperature, pressure), making it possible to compare theoretical predictions with observations from both laboratory experiments and astrophysical sources—from planetary ionospheres to galactic coronas. References [1] Ziurys, L. M.; The chemistry in circumstellar envelopes of evolved stars: Following the origin of the elements to the origin of life. Preceedings of the National Academy of Sciences, 103, 12274 (2006). DOI: 10.1073/pnas.0602277103. [2] Cabezas, C.; Cernicharo, J.; Kolesniková, L.; et al. Discovery of propenethial (CH2CHCHS) in TMC-1. Astronomy & Astrophysics., L24, 696, (2025). DOI: 10.1051/0004/6361/202554670. [3] Cologne Database for Molecular Spectroscopy https://cdms.astro.uni-koeln.de/classic/entries/ (accessed on 27.10. 2025). [4] Gu, H.; Cui, J.; Niu, D.; et al. Observation of CO2++ dication in the dayside Martian upper atmosphere. Earth and Planetary Physics, 4: 396-402. (2020) DOI: 10.6464/epp2020036. The 2nd International Doctoral Conference on Advances in Chemistry 65 TiO₂ nanoparticles bio-decorated with natural secretions Anna Laguta1,2,* 1 Department of Organic Chemistry, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia 2 Education and Research Institute of Chemistry, V. N. Karazin Kharkiv National University, Svoboda Square 4, Kharkiv 61022, Ukraine * [email protected]a TiO₂ exhibits promising functionality and potential in the field of biological engineering. The nano-TiO₂ stability is dependent on the pH of the medium. Under in vivo conditions (lysozyme, LSZ, sodium cholate, NaCh, and sodium deoxycholate, NaDCh, etc.), the nanoparticles encounter a complex milieu of proteins, and it is the resulting nanoparticle–polypeptide complexes—not the bare nanoparticles themselves—that predominantly govern colloidal behaviour. The investigation is organized as follows: (i) characterization of the colloidal properties of LSZ-, Ch-, and DCh-coated TiO₂-nanospecies at pH = 5.8; (ii) analysis of the colloidal stability of LSZ-coated nano-TiO₂ in electrolyte systems containing NaCl, CaCl₂, Na₂SO₄, and sodium cholate (NaCh); (iii) evaluation of the colloidal stability of NaCh-coated TiO₂-nanoparticless in the presence of NaCl, CsI, CaCl₂, Sr(NO₃)₂, and LSZ; and (iv) assessment of the interactions of NaDCh-coated nano-TiO₂ with NaCl and CaCl₂. These biological secretions are presumed to play a pivotal role in establishing and modulating the electrical double layer surrounding the nanospecies. The interaction between the nano-TiO₂ and electrolytes in an aqueous system was examined through coagulation kinetics analysis, which provides insights into the mechanisms governing colloidal behaviour. Dynamic and Electrophoretic Light Scattering Techniques were involved. The conceptual framework rests on the premise that the stability of hydrophobic colloids in such systems is primarily determined by two opposing processes: (i) steric stabilization, arising from the presence of adsorbed biomolecular layers, (ii) electrolyte-induced coagulation, resulting from the compression and attenuation of the electrical double layer in high ionic strength environments. An initial bare sample of TiO2 was characterized by a mean size of about 74 nm from the TEM images and 75 nm (by particle number) with ζ = –52 mV at pH = 6.65 by DLS.1 Nano-TiO2 is colloidally unstable in distilled water at pH = 5.8, the biological secretions were injected into the two-phase aqueous system before ultrasound treatment. The particle size in the systems with LSZ, NaCh, and NaDCh is 79 ± 2 nm, 85 ± 2 nm, and 122 ± 5 nm (by particle number). An effective modification of the nanoparticles by surface coating results in the ζ of 29 ± 3 mV, –(36 ± 3) mV and –(33 ± 1) mV, respectively. The ζ vs c(NaCl) dependences correspond to surface charge density of modified particles of 0.049, 0.075, and 0.066 elemental charges per nm in systems LSZ, NaCh and NaDCh. The surfaces exhibited proflavine The 2nd International Doctoral Conference on Advances in Chemistry 66 adsorptive properties, as evidenced by solvatochromism: λmax shifted from 444 nm to 440 nm, 439 nm, and 441 nm in TiO2 dispersion with LSZ, NaCh, and NaDCh. At a certain NaCl concentration, the systems are destabilized and coagulated. The critical coagulation concentrations for NaCl and CaCl2 in system LSZ display an ionic strength influence on the electric double layer compression. The coagulation mode corresponds to a decrease in the diffusion of counterions into the bulk phase, which reduces the absolute value of zeta and particle repulsion. The critical coagulation concentrations for NaCl decrease in the series of LSZ > NaCh > NaDCh, demonstrating that LSZ exhibits greater effectiveness in stabilizing colloidal systems than the bile salts, despite the slightly lower surface charge density. The ratio of critical coagulation concentrations for mono and divalent counterions is smaller than the predicted effect by the classical DLVO theory. The bile anion has a greater affinity to be adsorbed on the lysozyme-coated surface than lysozyme has for the bile anion-modified surface. In both cases, the addition of the biological secretions as a counterion leads to adsorption with overcharging. Overcharging with lysozyme leads to a stable colloidal system. In summary, the biological secrets are adsorbed non-covalently onto the surface of TiO2 in vitro. The change in the surface was observed empirically. The systems remained stable at the colloidal level during several weeks of observation. The modified surface is useful for the adsorption of drugs, etc. The steric hindrance of the coated surface usually implies protection from the short-range attraction of nanoparticles. However, the critical coagulation concentrations are not high. This result is predictable if one takes into account the fact that a major part of native biological secretions is hydrophobic. Bile salts have a hydrophilic α-side, a hydrophobic β-side, and a negatively charged terminus under physiological conditions.2 NaDCh is less hydrophilic than sodium cholate.3 LSZ has an 83% hydrophobic surface.4 TiO₂ surface-active sites interact with biological secretion functional groups via noncovalent electrostatic and hydrogen-bonding interactions, exposing their hydrophobic regions at the interface. References [1] Usenko, E.; Glamazda, A.; Valeev, V.; Svidzerska, A.; Laguta, A.; Petrushenko, S.; Karachevtsev, V., Effect of TiO2 nanoparticles on the thermal stability of native DNA under UV irradiation. Applied Physics A 2022, 128 (10), 900. [2] di Gregorio, M. C.; Cautela, J.; Galantini, L., Physiology and Physical Chemistry of Bile Acids. International Journal of Molecular Sciences 2021, 22 (4), 1780. [3] Monte, M. J.; Marin, J. J.; Antelo, A.; Vazquez-Tato, J., Bile acids: chemistry, physiology, and pathophysiology. World journal of gastroenterology: WJG 2009, 15 (7), 804. [4] Cao, J.; Pham, D.; Tonge, L.; Nicolau, D., Predicting surface properties of proteins on the Connolly molecular surface. Smart Mater. Struct. 2002, 11 (5), 772. The 2nd International Doctoral Conference on Advances in Chemistry 67 Empowering near-patient diagnostics in surgical room through electrochemical sensing Anastasios Papavasileiou1,*, Lukas Dekanovsky1 and Zdenek Sofer1,** 1 Department of Inorganic Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia * [email protected] , ** [email protected] Surgical operations are complex and invasive procedures that demand continuous monitoring of vital signs and biological fluids in order to detect potential complications and abnormalities. However, existing chemical analysis methods cannot satisfy the need for rapid, on-site analysis in surgical operation rooms because of their high equipment costs and lack portability. The development of Point of Care (PoC) compatible method will provide healthcare professionals with real-time patient diagnostic results, eliminating the need for paperwork, test ordering, and receiving lab reports. As a result, clinicians will be able to coordinate care more effectively, minimize the risk of medical errors, make quicker and better-informed decisions, and actively participate in treatment planning— ultimately leading to improved patient outcomes and higher-quality care. To this end, we present the development of a disposable compact fully-3D printed electrochemical cell, as novel approach to electrochemical sensing, that enables drop-volume voltammetric analysis and continuous amperometric monitoring of chemical substances. This portable, facile, and reliable sensing platform can be produced on-demand with a desktop-sized 3D printer at a very low cost (0.40 € per sensor). Fabrication, characterization and analytical utility in determination of epinephrine as a model analyte will be presented. References [1] Papavasileiou, A.; Dekanovsky, L.; Sofer, Z.; Lab-on-a-Scalpel: Medical Tool Incorporating a Disposable Fully 3D-Printed Electrochemical Cell Promoting Drop-Volume Chemical Analysis in the Operating Theater. Anal. Chem. 2025, 97 (20), 10709–10719 DOI: 10.1021/acs.analchem.5c00599. The 2nd International Doctoral Conference on Advances in Chemistry 68 Modification of silver solid amalgam electrodes with copper film for sensitive voltammetric analysis Svetlana Pucovski1,*, Vlastimil Vyskočil1 1 Department of Analytical Chemistry, Faculty of Science, Charles University, UNESCO Laboratory of Environmental Electrochemistry, Hlavova 2030/8, 128 00 Prague 2, Czech Republic * [email protected] Polished silver solid amalgam electrodes (p-AgSAE) are widely used in sensitive voltammetric analysis, offering a non-toxic alternative to the traditional hanging mercury drop electrode (HMDE) in electrochemical measurements. Modification of p-AgSAE can be achieved by applying a mercury meniscus, resulting in the mercury meniscus-modified silver solid amalgam electrode (m-AgSAE), which also serves as a non-toxic alternative to the traditional HMDE. Another approach to modifying pAgSAE involves using the amalgam intermetallic phase that forms on the surface of these electrodes, enabling the electrochemical accumulation of noble metals. This new method of “doping” process alters the electrode surface properties, enhancing the adsorption of specific analytes and thereby increasing the sensitivity of their voltammetric determination. Less-noble metals suitable for such accumulation include copper (Hg/Ag-Cu phase), bismuth (Hg/Ag-Bi phase), and gold (Hg/Ag-Au phase) [1]. This pilot study investigates the development of a copper film-modified silver solid amalgam electrode (CuF-AgSAE) as an advanced voltammetric tool for the determination of genotoxic environmental pollutants. Fluoren-9-one (FL), a representative genotoxic and electrochemically active compound, was chosen as the model substance (Figure 1). The electrochemical behaviour of FL was investigated using a three-electrode system, including both p-AgSAE and CuF-AgSAE as working electrodes. Direct current voltammetry (DCV) and differential pulse voltammetry (DPV) were used to assess the electrochemical responses of FL on both types of working electrodes. Figure 1: Structural formula of the model compound fluoren-9-one FL analyte solutions were prepared in an optimum 1:1 (v/v) mixture of organic and aqueous phases, with a concentration of 5×10⁻⁵ mol L⁻¹. For p-AgSAE, the optimum medium for FL voltametric determination was investigated in Britton-Robinson (BR) buffer solutions, with pH values ranging from 2.0 to 12.0. The observed peak corresponded to the irreversible reduction of FL to fluoren-9-ol. The optimum media for FL determination were found to be ethanol–BR buffer (1:1) at pH 6.0 and pH 10.0 for DCV, and at pH 5.0 and pH 12.0 for DPV. In both media, the repeatability of the voltammetric The 2nd International Doctoral Conference on Advances in Chemistry 69 determination of FL was examined, and calibration curves were constructed to achieve the lowest limits of detection (LOD) and quantification (LOQ). The applicability of the newly developed voltammetric methods for the determination of FL was verified on authentic samples of drinking water and river water with FL in the 10−6 and 10−5 mol L−1 concentration ranges. After measuring FL on the p-AgSAE, copper film deposition parameters were optimized as a preliminary step to ensure the formation a stable copper film layer. Once optimized, subsequent experiments were performed under optimal conditions as for the p-AgSAE. Copper film deposition on the p-AgSAE was achieved using copper (II) chloride in hydrochloric acid, with deposition carried out under varying parameters (deposition potential, deposition times, and copper (II) chloride concentration) (Figure 2) [2]. Figure 2: AgSAE electrodes before and after copper film deposition (p-AgSAE on the left side and CuF-AgSAE on the right side) Electrochemical characterization of FL on the newly formed CuF-modified surfaces was performed using DCV and DPV techniques. Initial results indicated that the copper film on the p-AgSAE surface significantly enhanced the electrode performance, showing higher peak currents, leftward shifts in peak potentials, and improved stability. The next step was to choose the appropriate film based on peak height, potential shift, and film formation. The primary objective of this research was to compare the performance of FL determination on unmodified (p-AgSAE) and modified (CuF-AgSAE) electrodes. After optimizing conditions for copper film formation, the optimum medium for the voltammetric determination of FL was investigated using BR buffer solutions with pH values ranging from 2.0 to 12.0, as done previously on p-AgSAE. Five consecutive measurements were performed without electrode regeneration. It was found out that pH 3.0 and pH 11.0 were identified as optimum for DCV and DPV, respectively. Signal stability over twenty consecutive measurements was evaluated, followed by the construction of calibration dependences to determine the lowest LOD and LOQ. The applicability of the newly developed voltammetric method was verified on real samples, including tap water from our faculty and river water from Vltava. References [1] Vyskočil V, Navrátil T, Polášková P, Barek J (2010) Electroanalysis 22(17-18):2034-2042. [2] Kolar M, Oražem T, Jovanovski V, Hočevar SB (2021) Sens Actuators B: Chem 330:129338. The 2nd International Doctoral Conference on Advances in Chemistry 70 Lighting Smarter, Not Hotter: Safer and Better Medical Raman Spectroscopy by Design Jorge A. Servert Lerdo de Tejada1,*, Derren J. Heyes2 and Jaleel A. Miyan1 1 Division of Neuroscience, School of Biological Sciences, Faculty of Biology, Medicine \& Health, The University of Manchester, Oxford Rd, Manchester, M13 9PL, UK 2 Manchester Institute of Biotechnology, Faculty of Science and Engineering, The University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK * [email protected] Spatially Offset Raman Spectroscopy (SORS) offers non-invasive, molecularly specific access to subsurface tissues, showing strong potential for biomedical diagnostics 1. However, clinical translation remains limited by the need to balance Raman signal strength with laser safety constraints2. This study introduces an open-source, Python-based framework integrating photon transport simulation, probe geometry optimization, and photothermal safety modeling within a unified workflow. Monte Carlo photon transport is coupled with Pennes’ bioheat and Arrhenius/CEM43 thermal damage models to assess four SORS configurations—conventional puck-point, ring-collector, inverse SORS (iSORS), and a new reinforced iSORS (riSORS) (Represented in Figure 1)—on a multilayer skin model. Results show that ring-based illumination markedly reduces thermal loading, extending safe laser exposure times by one to two orders of magnitude relative to point illumination, thus permitting up to 60–100× greater Raman energy accumulation before predicted damage onset. Among tested geometries, riSORS achieved the best trade-off between subsurface selectivity and photon collection efficiency, outperforming conventional designs in both signal yield and safety margin. Sensitivity analyses across optical properties further demonstrate robustness to patient variability. Although simplified assumptions require experimental validation, this framework quantitatively links probe design to safety-limited performance, offering a practical roadmap for clinically viable, thermally safe SORS system design. The 2nd International Doctoral Conference on Advances in Chemistry 71 Figure 1: Comparison of SORS modalities and their photon collection geometries. (A) Simulated photon detection profiles for four SORS configurations: Traditional SORS (point source and puck-like collector), Ring Receptor SORS (point source with annular collector), iSORS (annular source with central collector), and riSORS (reinforced iSORS with both central and annular collectors). The yellow-red corresponds to the laser and the blue to the collectors. (B) Cross-sectional schematic illustrating photon migration and collection pathways for each modality. The number of effective collection points increases from one in Point Point SORS to two in Ring Receptor SORS and riSORS, and three in iSORS. Notably, the fluence is fully enclosed by the detector geometry in Ring Receptor SORS and riSORS, maximizing photon capture. In contrast, iSORS allows some of the photon fluence to escape detection due to its open configuration, leading to partial signal loss. References [1] Mosca, S., Conti, C., Stone, N. & Matousek, P. Spatially offset Raman spectroscopy. Nature Reviews Methods Primers 1, (2021). [2] Nicolson, F., Kircher, M. F., Stone, N. & Matousek, P. Spatially offset Raman spectroscopy for biomedical applications. Chemical Society Reviews vol. 50 556–568 DOI: 10.1039/d0cs00855a (2021). The 2nd International Doctoral Conference on Advances in Chemistry 72 Membrane Core: Carbon Nanotubes, Ionic Liquid, and the CO₂ Glow-Up Josef Schneider1,*, Jana Floreková1, Petr Rudolf2 and Karel Friess1 1 Department of Physical Chemistry, Faculty of Chemical Engineering, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia 2 Department of Analytical Chemistry, Faculty of Chemical Engineering, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia * [email protected] Okay, so carbon-based materials? Total icons in the membrane game [1,2]. They’ve got that high flux, low drama processing, and they don’t crack under pressure, literally [3]. In this study, we went full extra and built hybrid membranes using single-walled carbon nanotubes (CNTs), cellulose triacetate (CTA), and a spicy amount of ionic liquid (IL) – EMIM-DCA, aka 1-ethyl-3-methylimidazolium dicyanamide. The goal? Make CO₂ separation not just work but pop off. We used vacuum filtration (because why not be bougie) to layer CNTs with a CTA/EMIM-DCA blend. Then we hit it with single-gas permeability and sorption tests using some high-key fancy gear (integral permeameter + McBain quartz spirals, no cap). The real MVP? A membrane with 50 wt.% EMIM-DCA that didn’t just perform, it yeeted past the Robeson 2008 upper bound [4] for CO₂/N₂. Like, it didn’t come to play. More IL = more permeability. CO₂/CH₄ selectivity? Still vibing. CO₂/N₂ selectivity? Literally glowing up. To figure out what was going on behind the scenes, we pulled out the full analytics squad: TGA (thermogravimetric analysis), FTIR (Fourier transform infrared spectroscopy), XPS (X-ray photoelectron spectroscopy), CSI (coherent scanning interferometry), SEM-EDX (scanning electron microscopy with energy-dispersive X-ray spectroscopy), BDS (broadband dielectric spectroscopy), ICP-MS (inductively coupled plasma mass spectrometry), and CHN (elemental analysis). These tools spilled the tea on how the ILs were living inside the membrane and how they were changing the vibe—thermal stability, solvent retention, all of it. TL;DR: This membrane system is giving next-gen energy. CO₂ separation just got a glow-up. Acknowledgments This work was supported from the grant of Specific university research – grant No A2_FCHI_2025_055. References [1] Niu, Z.; He, N.; Yao, Y.; Ma, A.; Zhang, E.; Cheng, L.; Li, Y.; Lu, X., Chem. Eng. J., 494, 152912, 2024. https://doi.org/10.1016/j.cej.2024.152912 [2] Yin, J. kun; Zhang, C.; Ding, S. ying; Du, H.; Tan, Z. liang; Li, M. min; Wang, B.; Wang, T., Mater. Today Energy, 49, 101811, 2025. https://doi.org/10.1016/j.mtener.2025.101811 The 2nd International Doctoral Conference on Advances in Chemistry 73 [3] Chen, M.; Jiang, H.; Wang, W.; Song, C.; Liu, Y., Braz. J. Chem. Eng, 42 (3), 807–824, 2025. https://doi.org/10.1007/s43153-025-00531-w [4] Robeson, L. M., J. Membr. Sci., 1-2, 390-400, 2008. https://doi.org/10.1016/j.memsci.2008.04.030 Copilot AI kindly provided help with making the abstract cooler. The 2nd International Doctoral Conference on Advances in Chemistry 80 Chemical Engineering and Technology Session chair: Nina Nováková, UCT Prague The 2nd International Doctoral Conference on Advances in Chemistry 81 Ru/TiO2 catalysts for the 5-Hydroxymethylfurfural hydrodeoxygenation Sharmistha Saha1, Evgeniya Grechman2, Babar Amin1*, Snehasis Dutta1 and David Kubička1,2 1 Department of Sustainable Fuels and Green Chemistry, University of Chemistry and Technology, Technická 5, 166 28 Prague 6, Czech Republic 2 Technopark Kralupy, Náměstí G. Karse 7/2, 278 01 Kralupy nad Vltavou, Czech Republic * [email protected] Biomass is regarded as an alternative energy and chemical source owing to its economical cost and extensive availability. Lignocellulose can be hydrolysed into platform chemicals, such as 5hydroxymethylfurfural (5-HMF) [1]. 5-HMF is identified as the most promising chemical because it contains three distinct functional groups: C=O, C=C, and C-O. Catalytic hydrogenation or hydrogenolysis of these groups produces value-added components, including 5-methylfurfural (5-MF) and 2,5-diformylfuran (2,5-DFF) [2]. TiO2 is a well-established material utilised in the design of supported catalysts, owing to its low cost, high surface area, and abundance of Lewis sites. Reports have indicated the use of anatase TiO2-supported metallic catalysts for the hydrodeoxygenation of 5HMF, although the behaviour of pure anatase TiO2 and the nature of TiO2 in dispersing Ru in the conversion of 5-HMF remains inadequately understood. In this study, we synthesised two different TiO2 and compared them with a commercial TiO2. We also loaded 1 wt% Ru on these TiO2 supports using the deposition-precipitation method. The physicochemical properties were assessed using XRF, XRD, BET, and TPR methods. Then, pure supports as well as Ru-loaded catalysts were tested in a batch reactor at 220 °C with a 70 bar H2 pressure in THF as the solvent for 3 hours to assess the 5-HMF conversion. Reaction mixtures were analysed using GCFID. We found that 5-HMF can be converted into 5-MF and 2,5-DFF through the intermolecular hydride (-H) transfer, which takes place over the acid sites through a disproportionation reaction. At the same time, Ru/TiO2 catalysts favour only the hydrogenolysis of 5-HMF into the 5-MF reaction pathway. Our work provides insightful information about the exploitation of the potential of anatase-TiO2's intrinsic properties in the valorisation of biomass-derived chemicals. This study also emphasises the importance of the surface characteristics of the TiO2 support in the development of Ru catalysts. The results provide valuable guidance for enhancing Ru/TiO2 catalysts, particularly in applications where factors such as Ru dispersion, oxidation state, support interactions, and the acidity of pure supports significantly impact catalytic performance. Acknowledgement: Financial support for the student project grants (project Nos. A1-FTOP-2025-005 and A2-FTOP-2025007) is greatly acknowledged. The 2nd International Doctoral Conference on Advances in Chemistry 82 References: [1] Niakan, M.; Qian, C.; Zhou, S. Highly Efficient One-Pot Conversion of Glucose to 5Hydroxymethylfurfural over Acid–Base Bifunctional MCM-41 Mesoporous Silica under Mild Aqueous Conditions. Energy & Fuels 2023, 37 (21), 16639-16647. DOI: 10.1021/acs.energyfuels.3c02878. [2] Jiang, Z.; Zeng, Y.; Hu, D.; Guo, R.; Yan, K.; Luque, R. Chemical transformations of 5hydroxymethylfurfural into highly added value products: present and future. Green Chemistry 2023, 25 (3), 871-892. The 2nd International Doctoral Conference on Advances in Chemistry 83 Hydrodeoxygenation of guaiacol over Ni/Al2O3 and Cu/Al2O3 catalysts: studies on the effect of metal sites Snehasis Dutta1*, J. Aubrecht1, K. Karásková2, K. Pacultová2 and D. Kubička1,3 1 Department of Sustainable Fuels and Green Chemistry, UCT Prague, Czech Republic 2 Institute of Environmental Technology, VSB-TUO, Ostrava, Czech Republic 3 Technopark Kralupy, Kralupy nad Vltavou, Czech Republic * [email protected] Phenolic compounds derived from lignin-depolymerization may be valorised to valuable chemicals and biofuels through hydrodeoxygenation (HDO), i.e., removing oxygen from the feedstock using hydrogen. This study investigates the effect of metallic sites in Ni/Al2O3 on the hydrogenation and deoxygenation reactions of guaiacol, a molecule derived from lignin. Here, we have seen that with the increase in metal-loading from 1 to14% Ni in the catalyst, the number of metallic sites (m2 Ni/g catalyst) increases, without altering the size of the Ni crystallites. Besides, as the metal-loading was increased, the number of acidic sites provided by the Al2O3 support decreased. This resulted in the increase in the rate of aromatic-ring hydrogenation of guaiacol with the increase in Ni loading from 1 to10 wt.% Ni, followed by a decrease for 10-14 wt% Ni/Al2O3 [2]. Previously we have shown that aromatic ring hydrogenation is followed by deoxygenation reactions [1]. Consequently, the rate of the deoxygenation showed similar trend with the variation in Ni loading. Apart from removal of oxygen, it is important to prevent the loss of carbon from the feedstock during HDO. This was achieved by transferring the methyl groups present in the methoxy group attached to the aromatic ring of guaiacol. Demethylation (breakage of O-CH3 bond), followed by methylation of the aromatic ring occurred during adsorption of phenolic molecules over the acidic sites of Al2O3 [1]. It was observed as only a minor reaction for guaiacol HDO over Ni/Al2O3. However, here we show that the (de)methylation reactions may be carried out selectively over Cu/Al2O3 catalysts. We have achieved about 65 % molar conversion of guaiacol selectively towards the formation of catechol, phenol, methylated catechols-phenols, and small quantities of methyl benzenes (like toluene, xylene etc). Studying various metal loadings on Cu/Al2O3 catalysts, revealed that Cu sites provide active sites for guaiacol (de)methylation reactions in addition to lowering coke deposition. References [1] Dutta et al, J. Catal., 435 (2024) 115553 [2] Dutta et al., Catalysis Today, 2025. 459: p. 115404 The 2nd International Doctoral Conference on Advances in Chemistry 84 From Blue to White: Electrospun Fibers for High-Speed Visible-Light Communication Marharyta Hancharova1, *, Alina Szukalska1, Dorota Zając1, Lech Sznitko1 and Joanna Cabaj1 1 Soft Matter Optics Group, Faculty of Chemistry, Wrocław University of Science and Technology, wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland * marharyta.hancharov[email protected] Light fidelity (Li-Fi) is an emerging photonic communication technology that enables data transmission through visible light, offering enhanced security, high data density, and immunity to electromagnetic interference [1]. However, its practical implementation limited by the slow response of conventional materials used in white LEDs, typically based on rare-earth phosphors. The microsecond-scale fluorescence decay characteristic of these materials significantly restricts modulation speed and, consequently, the data transmission rates required for next-generation optical communication [2]. To address these limitations, we developed an organic luminescent platform based on electrospun microfibers of blue-emitting 5-(2-ethylhexyl)-1,3-di(thiophen-2-yl)-4H-thieno[3,4-c]pyrrole4,6(5H)dione (TAT). TAT exhibits an ultrafast fluorescence decay of approximately 0.64 ns, confirming its potential for high-speed Li-Fi modulation. The electrospinning process enables the fabrication of uniform, flexible fibers combining scalability with excellent mechanical and optical stability. The emission properties of TAT can be precisely tuned through electrochemical modification of the molecular structure (E-TAT), resulting in a blue-to-near-white spectral shift and demonstrating the system’s adaptability for practical lighting and optical communication applications. Furthermore, the incorporation of DCM dye (4-(dicyanomethylene)-2-methyl-6-(4-(dimethylamino)styryl)-4H-pyran) into the E-TAT matrix enables additional emission control toward warm white light, expanding the chromatic versatility of the material system. The combination of molecular design, ultrafast emission kinetics, and structural controllability positions electrospun TAT-based fibers as a new class of organic materials bridging the gap between solid-state lighting and optical data transmission technologies, supporting the development of sustainable, high-performance Li-Fi-compatible lighting systems. This research was financially supported by the National Science Center Poland, under the OPUS21 grant number 2021/41/B/ST5/01797. References [1] Li G, Tseng MC, Chen Y, Yeung FSY, He H, Cheng Y, et al. Color-conversion displays: current status and future outlook. Light: Science & Applications 2024 13:1 2024;13:1–21. https://doi.org/10.1038/s41377024-01618-8. The 2nd International Doctoral Conference on Advances in Chemistry 85 [2] Reineke S, Thomschke M, Lüssem B, Leo K. White organic light-emitting diodes: Status and perspective. Rev Mod Phys 2013;85:1245–93. https://doi.org/10.1103/RevModPhys.85.1245. The 2nd International Doctoral Conference on Advances in Chemistry 86 Effects of acid catalyst on the nanostructure of nickel sulfide thin films prepared by spin coating method Abdelghani Lakel1,* and Randa Slatnia1 1 Laboratory of Metallic and Semiconducting Materials, University of Biskra, BP 145 RP, 07000 Biskra, Algeria * [email protected] In this work, we report for the first time the effect of acidic medium on the structural, morphological, compositional, topographical and electrical properties of nickel sulfide thin films (NiS2). NiS2 thin films were deposited on a glass substrate by the spin coating method. The synthesized samples were characterized using Fourier transform infrared (FTIR), X-ray diffraction (XRD), scanning electronic microscopy (SEM), energy-dispersive X-ray (EDX) spectra, four-point probe measurement and atomic force microscopy (AFM). The presence of the relevant chemical bonds Ni–S–Ni, Ni–S and S–S were ascertained through FT-IR spectroscopy. XRD analysis revealed a nanostructured cubic phase of the grown (NiS2) nanostructure, where the crystallite size was in the range 7−10 nm. SEM revealed that the sample without a catalyst exhibited smaller pore sizes and a dense morphology with spherical grains. EDX analysis confirms the presence of all elements forming NiS2. The NiS2 thin film with acetic acid was found to have the smallest sheet resistance of 1.23×102 Ω/□. Atomic force microscopy analysis was used to confirm spherical surface morphology and current transport properties. (TUNA mode) provides information on the electrical conductivity of NiS2 thin films together with its spherical morphology in the nm range. The current-voltage (I–V) curves show ohmic behavior indicating high conductivity spread over the surface of the samples. This work, by investigating the connection between the electrical and nanostructural characteristics of NiS2 thin films, will pave the way for future device applications. 1. Synthesis of thin films To synthesize NiS2 thin films, nickel nitrate hexahydrate (Ni(NO3)2.6H2O) and thiourea (CS(NH2)2) were used as sources of Ni and S with 25% and 75% molar ratio, respectively [1:3]. 0.2 mol (0.5816 g) of (Ni (NO3)2.6H2O) was dissolved in 10 ml methanol (CH3OH) and ethylene glycol mono methyl ether (C3H8O2) was added (1ml) to stabilize the solution viscosity on the glass substrates. After mixing for 15 minutes by stirring at 50°C, 0.6 mol (0.4567 g) (CS(NH2)2) was added to the mixture. Three different solutions were prepared, hereafter named S1, S2 and S3. S1 remains pristine (without any addition), while a few drops of acetic acid (CH3CO2H) and hydrochloric acid (HCl) were added to S2 and S3, respectively. These acids were used as catalysts to enhance the dissolution of (Ni(NO3)2.6H2O) and (CS(NH2)2) in the solvent. S2 and S3 were stirred by a magnetic stirrer at 50° C for 2 hours. The system eventually formed a green, transparent solution and were then aged for 24 hours. Before each deposition, the substrates (measuring 25 mm × 25.4 mm × 1.2 mm) were thoroughly cleaned multiple times using acetone, ethanol, and distilled water, followed by air drying. The precursor solution was then spin-coated on a well-cleaned glass substrate at a speed of 4000 rpm for 30 seconds. After each The 2nd International Doctoral Conference on Advances in Chemistry 87 coating, the samples are annealed at 200 °C for 10 minutes. The substrate was then left to cool for 4 minutes at room temperature before subsequent deposition. This process was repeated to obtain 8 layers before annealing at 300 °C for 2h. 2. Characterization methods A (ESEM) type Thermo Fisher Scientific Prisma E, working at 20 KV and an energy dispersive X-Ray spectrometer (EDAX) were used for microstructural investigations and micro-elemental analysis respectively. The structural investigation and phases identification were carried using a Bruker D8 Advance Diffractometer with a grazing incidence diffraction (GIXRD configuration) equipped with CuKα radiation source in the two-theta range 10 - 60°. A four-point probe, type CPS PROBE STATION/Keysight B1500A semiconductor parameter analyzer, was used to measure the electrical resistivity at room temperature. The vibrational bands of the starting solutions were investigated by using Fourier transform infrared spectroscopy with an ATR accessory type ZnSe diamond (model Agilent Cary 630 spectrometer) over a wavenumber range of 370–4000 cm-1. The topology and conductivity of the synthesized NiS2 nanostructures were studied using atomic force microscopy (Bruker dimension icon with scan asyst) in tapping mode/AC mode and tapping frequency 300 kHz. The preparation steps of the sol-gel spin coated NiS2 thin film are schematized in Fig.1. Figure 1: Schematic presentation of the experimental procedure of sol-gel spin coating References [1] Worku MY. Recent Advances in Energy Storage Systems for Renewable Source Grid Integration: A Comprehensive Review. Sustainability 2022;14:5985. DOI: 10.3390/su14105985. [2] Wantala K, Suwannaruang T, Palalerd J, Chirawatkul P, Chanlek N, Wannapaiboon S, et al. Influence of in-situ and ex-situ Cu-Fe doping in K-OMS-2 catalysts on dye degradation via Fenton-like reaction with focus on catalytic properties and performances. Surfaces and Interfaces 2021;23:101030. DOI: 10.1016/j.surfin.2021.101030. [3] Wang T, Chen HC, Yu F, Zhao XS, Wang H. Boosting the cycling stability of transition metal compounds-based supercapacitors. Energy Storage Materials 2019;16:545–73. DOI: 10.1016/j.ensm.2018.09.007. The 2nd International Doctoral Conference on Advances in Chemistry 88 Leaching treatment of biomass for biofuel production with brewery wastewater Lydia Mawar Ningsih1, Musa Bappah1, Nils Haneklaus2 Hynek Roubik1,* and Tatiana Alexiou Ivanova1 1 Department of Sustainable Technologies, Faculty of Tropical AgriSciences, Czech University of Life Sciences Prague, Kamýcká 129, 165 00 Prague, Czechia 2 Td-Lab Sustainable Mineral Resources, University for Continuing Education Krems, Dr.-Karl-Dorrek-Straße 30, 3500, Krems an der Donau, Austria * [email protected] This study evaluates the effectiveness of brewery wastewater as a biosolvent for mineral leaching from biomass using a soaking-time approach. The results show that apple branches soaking for 90 minutes reduced ash content from 7.70% to 6.98%, with the highest calorific value 19.11 MJ/kg observed at 120 minutes. Furthermore, leaching effectively reduced the inorganic content in apple branches, with the lowest Si (120 ppm) and Fe (199.67 ppm) observed at 90 minutes. In contrast, the minimum P (1808.33 ppm) and K (34,254.33 ppm) were reached at 60 minutes of soaking time. Thus, these findings suggest that brewery wastewater serves as an efficient, cost-effective, and environmentally friendly leaching agent, capable of improving biomass quality for biofuel production. Biomass often contains high levels of ash, alkali, and alkaline earth metals, which can lead to slagging, fouling, ash deposits, and corrosion during combustion and gasification processes [1]. Therefore, leaching treatment is required to lower the inorganic content and enhance the quality of biomass as a biofuel feedstock. This process offers several benefits for solid biofuels, including reducing alkali and alkaline earth content, lowering ash content, and deposition on boiler surfaces, and preventing slagging and fouling [2]. The leaching treatment used in this study is the soaking method by using brewery wastewater as a biosolvent to improve the quality of apple branches as a biosolid fuel raw material. Brewery wastewater was collected from the factory of the Technic faculty at the Czech University of Life Science Praha. First, the apple branches were cut into 4.4 cm pieces to increase the surface area and facilitate soaking. The biomass was placed in a container with brewery wastewater at a solid-to-liquid ratio of 1:10 (w/v) at room temperature. Time observation for soaking is 0, 5, 15, 30, 60, 90, and 120 minutes. Then, biomass is dried at 105°C overnight and stored in a desiccator for about 15 minutes. The highest ash content (9.43%) was observed at a soaking time of 5 minutes, while the lowest is 6.98% occurred at 90 minutes (Table 1). The elevated ash content observed after 5 minutes of soaking could be attributed to incomplete mineral leaching, as the limited soaking duration constrains the diffusion of soluble minerals into the liquid phase, resulting in partial removal of organic matter [3]. The increased ash content in the apple branch likely results from fertilizer application, which enriches the biomass with potassium and silica, a key contribution to ash formation [4]. Leaching treatment The 2nd International Doctoral Conference on Advances in Chemistry 89 increased the calorific value of apple branches, with the highest HCV 19.11 MJ/kg at soaking time 120 minutes, and the lowest is 18.57 MJ/kg at 5 minutes soaking time (Table 1). The leaching treatment is not only effective in decreasing ash content in apple branches, but also effectively reduces the inorganic content of ash formed. Table 1. ash content and calorific value in apple branches after leaching treatment Minutes Ash content (%) High Calorific value (MJ/kg) 0 7.71 17.57 5 9.43 18.57 15 7.88 18.96 30 7.08 18.81 60 8.72 18.6 90 6.98 19.05 120 7.07 19.11 Table 2. Inorganic content in apple branches after leaching treatment Element Soaking time (minutes) 5 15 30 60 90 120 Si (ppm) 2926.33 2770.33 2383.33 1246.33 1201 1922 P (ppm) 3837 2149 2263.67 1808.33 1854 2080.67 K (ppm) 79206 41547 42678.33 34254.33 34489.67 40003.67 Fe (ppm) 817.67 493 452.67 226 199.67 336.67 Leaching treatment with brewery wastewater significantly reduces the main elemental components of ash. The content of water-insoluble, acid-soluble inorganic materials is influenced by both soaking duration and biomass type [5]. The result of this study effectively lowered ash and elemental content while boosting the calorific value of biomass. The method is simple, eco-friendly, and uses readily available materials. References [1] Yu C, Thy P, Wang L, Anderson SN, Vandergheynst JS, Upadhyaya SK, et al. In fl uence of leaching pretreatment on fuel properties of biomass. J Fuel Process Technol. 2014;128:43–53. [2] Tanger P, Field JL, Jahn CE, Defoort MW, Leach JE. Biomass For Thermochemical Conversion : Targets and Challenges. J Front Plant Sci. 2013;4(July):1–20. [3] Hopkins EF, J.H. Gourley. A Study of the Ash Constituents of Apple Fruits During the Growing Season. 1933. [4] Runge T, Wipperfurth P, Zhang C. Improving Biomass Combustion Quality Using a Liquid Hot Water Treatment Improving Biomass Combustion Quality Using a Liquid Hot Water Treatment. J Biofuels. 2014;7269. [5] Liaw SB, Wu H. Leaching Characteristics of Organic and Inorganic Matter from Biomass by Water: Differences Between Batch and Semi-Continuous Operations. J Ind Eng Chem Res. 2013;52(11):4280–9. The 2nd International Doctoral Conference on Advances in Chemistry 96 The Importance of Incorporating Advanced Forecasting Tools in Budget Planning and Strategic Decision Making Bartłomiej Gawęda1, *, Edyta Kucharska1, Katarzyna Grobler-Dębska1 and Rafał Mularczyk1 2 Department of Automatics and Robotics, Faculty of Electrical Engineering, Automatics, Computer Science and Biomedical Engineering, AGH University of Krakow, al. Adama Mickiewicza 30, 30-059, Krakow, Poland * [email protected] Accurate forecasting is important for effective budget planning [1] and strategic decision making. However, the increasing dynamics of economic environments, global supply chain disruptions, and the nature of consumer behavior have significantly challenged traditional forecasting methods. Classical approaches, such as linear trend analysis or simple regression, often fail to capture nonlinear dependencies, seasonal variations, and complex interactions among economic variables. In this context, the integration of advanced forecasting tools is becoming an essential component in planning. My study explores the role and comparative advantages of such techniques, focusing on gradient boosting algorithms (XGBoost) [2], recurrent neural networks (LSTM) [3] and N-BEATS [4] as instruments to enhance the precision and adaptability of forecasting processes within budgetary frameworks. Machine learning–based techniques, such as N-BEATS, address these limitations by leveraging ensemble learning and nonlinear feature interactions. Their ability to integrate predictors like macroeconomic indicators, operational metrics or other external factors makes them powerful tools for constructing dynamic, data-driven forecasting pipelines. My studies have shown that mentioned models can outperform traditional statistical models in forecasting sales or cash flows when trained on high-dimensional datasets. However, their lack of transparency and the risk of overfitting necessitate careful model tuning and explainability-oriented validation, especially in corporate settings where decision accountability is very important. Despite the increasing digitalization of financial management, most Enterprise Resource Planning (ERP) systems still lack embedded advanced forecasting capabilities. Their built-in predictive modules are often limited to basic extrapolation or trend analysis, insufficient for capturing complex, nonlinear, or high-frequency dynamics of modern business environments. As a result, organizations increasingly rely on external Business Intelligence (BI) platforms and custom analytical workflows to extend ERP functionality. By integrating independent forecasting methods and simulation models developed in tools such as Python or other programming languages, companies can overcome these limitations, enabling more flexible, data-driven budget planning and scenario analysis. The 2nd International Doctoral Conference on Advances in Chemistry 97 Figure 1. Flow of data and information for budget planning process aided with advanced forecasting The practical implications of adopting these advanced forecasting tools extend beyond accuracy improvement. Integrating predictive analytics into the budgeting cycle supports proactive rather than reactive management, enabling decision makers to simulate alternative scenarios and assess the financial impact of strategic initiatives under varying assumptions. It is important to note that advanced simulations should include not only changes in numerical values but also shifts in environmental factors by incorporating additional types of variables, such as sales, promotional events, or public holidays. This multidimensional approach provides a more realistic representation of market dynamics and operational interdependencies. Consequently, the capability to detect emerging trends and anomalies early allows organizations to adjust their strategies in a timely manner, mitigating risks and making use of new opportunities. References [1] Bukh, P. N., Ringgaard, A., & Sandalgaard, N. (2024). Moving beyond Beyond Budgeting: A Case Study of the Dynamic Interrelationships between Budgets and Forecasts. European Accounting Review, 34(3), 1221–1247. DOI: 10.1080/09638180.2024.2362681 [2] Chen, T., & Guestrin, C. (2016). XGBoost: A Scalable Tree Boosting System. Proceedings of the 22nd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining. DOI: 10.1145/2939672.2939785 [3] Kong, Y., Wang, Z., Nie, Y., Zhou, T., Zohren, S., Liang, Y., Sun, P., & Wen, Q. (2024). Unlocking the Power of LSTM for Long Term Time Series Forecasting. AAAI Conference on Artificial Intelligence. DOI: 10.48550/arXiv.2408.10006 [4] Oreshkin, B.N., Carpov, D., Chapados, N., & Bengio, Y. (2019). N-BEATS: Neural basis expansion analysis for interpretable time series forecasting. ArXiv, abs/1905.10437. The 2nd International Doctoral Conference on Advances in Chemistry 98 Raman in Focus: Ensuring Quality for Reliable Machine Learning Daniela Janstová1,*, Jakub Tomeš1, Matyáš Garnol2, Veronika Spišská3, Jan Vališ2 and Jan Mareš1 1 Department of Mathematics, Informatics and Cybernetics, Faculty of Chemical Engineering, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia 2 Department of Analytical Chemistry, Faculty of Chemical Engineering, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia 3 Department of Physiology, Faculty of Science, Charles University, Viničná 7, 128 00 Prague 2, Czechia * [email protected] Raman spectroscopy has long been recognized for its potential to provide non-destructive biochemical characterization of biological tissues. However, practical application for tissue classification is limited by the complexity of spectral data and intrinsic variability of biological samples, which make manual or simple analytical assessment unreliable. Accurate discrimination between tissue types, such as tumour versus healthy tissue, requires advanced data analysis methods. Machine learning, particularly the development of neural network classifiers over recent decades, has progressively enabled automated analysis, classification, and feature extraction from Raman spectra, facilitating more consistent and scalable workflows [1,2]. A major limitation in applying these methods is the scarcity of large, high-quality spectral datasets. To address this, we initiated a project aimed at collecting a comprehensive Raman spectral dataset of Wistar rat tissues, including both tumour and healthy thymus samples. While some sources of spectral variability can be mitigated through preprocessing, such as baseline correction and normalization, many artefact (arising from fluorescence background, microcracks in cryosections, or uneven illumination) to curate the dataset and retain only high-quality spectra prior to model training (Figure 3). The proposed spectral quality selector employs a two-step hybrid filtering strategy to identify and exclude low-quality spectra while preserving meaningful biological variability. In the first step, rulebased threshold filtering applies physically interpretable limits to key spectral parameters, including minimum normalized intensity, signal-to-noise ratio (SNR), number of detectable peaks, baseline slope and curvature, and relative fluorescence contribution. Each parameter is scaled and combined into a composite quality score, enabling quantitative ranking of spectra and systematic selection of highquality data. This approach allows flexible tuning of thresholds and parameter weights for different tissue types or experimental setups and provides interpretable, physics-informed guidance for dataset curation. The second step leverages machine-learning-based filtering, via unsupervised outlier detection using Isolation Forest and related algorithms identifie spectra that deviate from typical patterns without requiring labelled data, offering an adaptive, data-driven complement to the rulebased thresholds. Both approaches were evaluated using statistical metrics including SNR The 2nd International Doctoral Conference on Advances in Chemistry 99 distributions, peak counts, baseline variability, and fluorescence content, as well as visualization in reduced dimensionality spaces to assess spectral diversity. The hybrid approach achieves a robust balance between interpretability, adaptability, and scalability, minimizing the inclusion of artefactual spectra while retaining biologically meaningful variability. The workflow, implemented entirely in Python, was applied to hundreds of spectra collected from 60 µm-thick Wistar rat tissue cryosections. Data analysis focused on evaluating spectral quality distributions, variability across tissue types, and the impact of filtering on downstream classification tasks. This work represents an important step toward building a large-scale, high-integrity Raman spectral dataset, facilitating the development of generalizable deep learning models and enabling transfer learning across tissue types. By integrating thresholds with modern unsupervised machine learning, this methodology establishes a robust, reproducible standard for Raman spectral dataset curation, supporting the broader adoption of AI-driven analytical workflows in biomedical spectroscopy and other spectroscopic modalities facing similar data quality challenges. Figure 2: Graphical abstract of the proposed hybrid spectral quality selection workflow References [1] Vališ, J.; Fousková, M.; Janstová, D.; Habartová, L.; Petrtýl, J.; Petruželka, L.; Synytsya, A.; Setnička, V. Automated classification pipeline for real-time in vivo examination of colorectal tissue using Raman spectroscopy. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2024, 313, 124152. DOI:10.1016/j.saa.2024.124152. [2] Janstová, D.; Tomeš, J.; Vališ, J.; Synytsya, A.; Kováčová, Z.; Petrtýl, J.; Setnička, V.; Mareš, J. Machine learning pipeline with custom grid search for colorectal Raman spectroscopy data. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2026, 345, 126749. DOI: 10.1016/j.saa.2025.126749. The 2nd International Doctoral Conference on Advances in Chemistry 100 Improving the Process of Model Discovery in Sparse Identification of Nonlinear Dynamics Martin Jež1,* and Jaromír Kukal1,2 1 Department of Mathematics, Informatics and Cybernetics, Faculty of Chemical Engineering, University of Chemistry and Technology, Prague, Technická 5, 166 28 Prague, Czechia 2 Department of Software Engineering, Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, Břehová 7, 115 19 Prague, Czechia * [email protected] In real dynamical system modeling, the goal is typically to construct a mathematical model that captures the structure and behavior of the system under study. Recent advances in system identification focus on data-driven methods where both the model structure and its parameters are inferred directly from experimental data. Creating accurate mathematical models is often a trade-off between predictive performance and interpretability. The Sparse Identification of Nonlinear Dynamics (SINDy) framework [1] addresses this challenge by constructing concise and interpretable models. It does so by estimating derivatives of the state variables from time series measurements and then performing sparse regression against a library of possible nonlinear terms. The resulting model provides a compact representation of the underlying dynamics and has been successfully applied in various areas including, but not limited to, chemical and biochemical reaction dynamics. It has the potential to discover reaction mechanisms purely from experimental data [2]. In this work, we focus on developing a new sparse regression technique tested on the identification of nonlinear discrete chaotic dynamical systems. Our aim is to improve robustness to noise with respect to accurate prediction of the model structure. Our approach combines iterative thresholding with penalized regression and introduces a heuristic for coefficient threshold selection. The algorithm begins by fitting a regression model with a modified LASSO penalty. The nature of the modification is such that coefficient magnitude penalty is smooth, which allows the calculation of coefficient covariance using the sandwich formula based on the Hessian of the criterion function. The penalization being included results in larger covariance estimate and thus lowers the threshold of terms to be discarded. This approach combines the variable selection powers of LASSO with sequential feature selection and has the potential to improve the discovery rate of the correct model structure. The 2nd International Doctoral Conference on Advances in Chemistry 101 References [1] Brunton, S. L.; Proctor, J. L.; Kutz, J. N. Discovering Governing Equations from Data by Sparse Identification of Nonlinear Dynamical Systems. Proceedings of the National Academy of Sciences 2016, 113 (15), 3932–3937. DOI: 10.1073/pnas.1517384113. [2] Hoffmann, M.; Fröhner, C.; Noé, F. Reactive SINDy: Discovering Governing Reactions from Concentration Data. J Chem Phys 2019, 150 (2), 025101. DOI: 10.1063/1.5066099. The 2nd International Doctoral Conference on Advances in Chemistry 102 Voice Pathology Detection: From Dataset to Patients Tomáš Jirsa1,*, Jakub Seiner1, Jakub Steinbach1 and Jan Vrba1 1 Department of Mathematics, Informatics and Cybernetics, Faculty of Chemical Engineering, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia * [email protected] Voice and speech production arise from a complex coordination of respiratory, phonatory, and articulatory mechanisms. Disruptions in these processes often indicate underlying neurological or structural pathologies. Automated analysis of pathological speech has therefore become an increasingly important research area, driven by advances in signal processing and machine learning. The objective is to develop objective and reproducible tools to support clinical assessment and early diagnosis of voice and speech disorders. Most research in Voice Pathology Detection (VPD) has focused on binary classification tasks using public datasets such as the Saarbrücken Voice Database (SVD). While such studies facilitate benchmarking, they offer only a limited view of model behavior. Performance differences across subgroups—defined by pathology type, age, or sex—are rarely analyzed, despite their potential to reveal systematic biases and provide valuable diagnostic insight. In this work, we revisit and extend our previous analyses to investigate these hidden effects. By examining classifier performance across speaker groups and pathology categories, we aim to identify dataset-specific artifacts and assess their implications for building reliable and generalizable VPD systems. Specifically, we evaluate the performance of commonly used machine learning classifiers, including Random Forest, Support Vector Machine, and k-Nearest Neighbors, on the SVD dataset. This database comprises recordings from more than 1,500 patients covering approximately 65 diagnostic categories. However, like many medical datasets, it is neither representative of the general population nor balanced across conditions, which poses important challenges for fair and robust model evaluation. In total, 3,600 well-performing classifiers were evaluated. The analysis showed that more than 45% of the recordings were correctly classified by all tested models, and nearly 75% could be reliably identified using a 90% majority-vote criterion. Conversely, fewer than 4% of the recordings were consistently misclassified, while approximately 15% were misclassified by the majority of classifiers. The 2nd International Doctoral Conference on Advances in Chemistry 103 Modelling, Simulation and Optimization of Solid Rocket Motor Hana Josífková1,* 1 Department of Mathematics, Informatics and Cybernetics, Faculty of Chemical Engineering, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia * jos[email protected] The development of solid rocket motors (SRMs) represents a complex, iterative process that requires a balance between performance, manufacturability, and safety. Traditional design relies heavily on experimental validation, making it costly and time-consuming. Computational modelling and optimization have therefore become indispensable tools, offering predictive insights that can significantly reduce the number of physical prototypes required. This work introduces a computational framework (Fig. 1) for modelling, simulating, and optimizing SRM design parameters. The framework integrates numerical combustion models, thermochemical analysis, and evolutionary optimization algorithms to generate efficient design candidates that meet defined performance targets. The system is intended to serve as a semi-automated design assistant that supports researchers and engineers in the early stages of SRM development. At the core of the program lies a one-dimensional internal ballistics model describing pressure evolution, mass flow, and thrust generation as functions of propellant burn rate and geometry regression. Propellant characteristics, including density and burn rate coefficients, are incorporated using experimentally validated data. Nozzle parameters are modelled through isentropic flow relations and efficiency corrections based on empirical coefficients. The simulation iteratively computes the chamber pressure and thrust of the motor over time with high temporal resolution and integrates the result to get impulse. For optimization, a genetic algorithm (GA) is implemented to explore the design space defined by geometric and material variables, such as grain configuration, nozzle throat diameter, and propellant composition. The objective function minimizes deviation from target thrust and burn duration while maximizing specific impulse and limiting total mass and pressure. This multi-objective optimization allows the system to propose several feasible configurations ranked by performance and manufacturability. The program was validated experimentally using a laboratory-scale solid rocket motor developed at the University of Chemistry and Technology Prague. The prototype motor was designed according to parameters obtained from the optimization module. A static firing test was performed on a horizontal thrust stand equipped with a strain-gauge-based load cell. The thrust-time curve obtained from the measurement was compared to the predicted output. The resulting data demonstrated strong agreement within 12% of the observed values in both magnitude and temporal evolution of the thrust, The 2nd International Doctoral Conference on Advances in Chemistry 104 confirming the model’s predictive capability and the optimization routine’s effectiveness in narrowing viable design solutions. In addition to predictive performance, the tool’s modular structure enables easy adaptation to various propellant formulations and nozzle designs, allowing it to be applied to a broad range of SRM scales— from laboratory demonstrators to UAV booster units. The framework also includes a data export and visualization module for post-processing and comparative analysis, facilitating the integration of experimental feedback for continuous model refinement. Overall, the presented approach demonstrates how the combination of numerical modelling and optimization algorithms can significantly reduce the design cycle of rocket motors. By replacing a part of the traditional trial-and-error process with simulation-driven decision-making, the system improves safety, reduces material costs, and accelerates development. Future work will extend the program to incorporate transient thermal and structural analysis, enabling fully coupled thermo-mechanical simulations that can predict material stresses during combustion and improve engine reliability. Figure 1: The design cycle. Schematic of the proposed program workflow showing the design, experimental testing and subsequent data-processing loop for adjusting simulation parameters The 2nd International Doctoral Conference on Advances in Chemistry 105 Assessing the reusability of microcentrifugal filters in serum analysis using FT-IR and machine learning Vasilisa Kostromina1*, Jan Vališ2, Daniela Janstová1, Jakub Tomeš1 and Jan Mareš1 1 Department of Mathematics, Informatics and Cybernetics, Faculty of Chemical Engineering, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia 2 Department of Analytical Chemistry, Faculty of Chemical Engineering, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague, Czechia * [email protected] Fourier Transform Infrared spectroscopy (FT-IR) is a promising method for human serum analysis, as it requires minimal sample preparation. However, high-molecular-weight components contained in serum can distort the spectral profile while contributing little to the diagnostic capability. Single-use microcentrifugal filters are commonly employed to remove these components. For economic and environmental reasons, these filters are often reused, however, there have been no studies investigating whether such reuse is actually feasible without compromising the analytical quality. Thus, we focused on analysing the reusability of these filters by means of FT-IR and machine learning (ML). To begin with, we used two sets of 100 kDa filters repeatedly – up to 4 times – to process a sample of human pooled serum (Fig. 1). Each filtrate was subsequently measured 9 times using FT-IR spectrometers. The resulting spectral dataset was pre-processed by aligning spectra to a consistent length and standardizing features. Dimensionality reduction was performed using Principal Component Analysis (PCA) to capture the most important variations in the spectra while reducing complexity. Various machine learning algorithms were applied to analyse the spectra and model performance was visualized through validation residuals plot for predictions (Fig. 2a) and ROC-AUC for classifications (Fig. 2b). The best performing model for the regression was Gaussian Process Regression (RMSE = 0.18, MSE = 0.03), while Support Vector Machine (SVM) achieved the best classification metrics (Accuracy = 100%, Precision = 100%, Weighted F1 Score = 100%). The results demonstrated that the trained models could reliably determine how many times each filter had been used, indicating significant differences in the serum spectra. The high degree of confidence in predictions by both the regressor and the classifier indicate that repeated use of microcentrifugal filters affects FT-IR spectra, suggesting that filter reuse should be avoided to maintain analytical reliability. The 2nd International Doctoral Conference on Advances in Chemistry 112 Optimization of Risk Management of Selected Infrastructure Elements in Relation to Unconventional Aspects of Terrorist Attacks Ondřej Vozňák1,* 1 Department of Safety Engineering, Faculty of Applied Informatics, Tomas Bata University in Zlín, Nad Stráněmi 4511, Zlín, Czechia * [email protected] The growing complexity of terrorist threats requires a systematic approach to the protection of critical infrastructure, especially in the context of unconventional attack scenarios. This study aims to develop a methodology for optimizing risk management of selected infrastructure elements, with emphasis on unconventional aspects of terrorism such as cyber-attacks on control systems, chemical or biological threats, and hybrid or multi-domain operations. The research design is based on a multi-step analytical framework. First, infrastructure elements are identified and classified according to their criticality, vulnerability, and potential cascading effects. Second, scenario-based modelling is applied to simulate unconventional terrorist attacks, incorporating both physical and cyber dimensions as well as their interdependencies. Third, quantitative risk assessment techniques are employed to evaluate the probability, exposure, and impact of each scenario, including uncertainty and sensitivity analyses. Finally, optimization methods are used to allocate limited resources (financial, technical, human) in a way that minimizes recovery time and maximizes overall system resilience. The expected contribution of the study lies in providing decision-makers and infrastructure managers with a structured tool for prioritizing preventive and protective measures. The proposed framework not only addresses the limitations of traditional risk management, which often underestimates unconventional threats [1], but also enhances preparedness and adaptive capacity in the face of asymmetric tactics. The findings are relevant for national and regional security policies, as well as for international cooperation in critical infrastructure protection [2]. References [1] Boin, A.; Rhinard, M. Managing Critical Infrastructure: Resilience, Security, and Governance in Europe. Journal of Contingencies and Crisis Management 2008, 16 (1), 1–12. DOI: 10.1111/j.14685973.2008.00529.x. [2] Reniers, G.; Dullaert, W.; Ale, B. Managing Domino Effects in Chemical Industry. Journal of Hazardous Materials 2009, 168 (1), 493–503. DOI: 10.1016/j.jhazmat.2009.02.067. The 2nd International Doctoral Conference on Advances in Chemistry 113 List of Presenters Abdelghani Lakel 0000-0001-5098-849X Amin Babar 0000-0002-7640-3506 Ariokot Rahael 0009-0007-7375-9535 Azir Shady 0009-0008-5207-7292 Ba Ibrahima Barek Jiří 0000-0003-3366-7349 Broftová Nikola 0009-0009-4028-6393 Bříza Ladislav 0009-0000-4870-8022 Čundrle Jan 0009-0007-5651-4800 Dubovský Marek 0009-0000-3070-6440 Dutta Snehasis 0000-0002-1038-5608 Fialová Michelle 0009-0009-9392-8820 Floreková Jana 0000-0001-6178-3633 Gawęda Bartłomiej 0009-0005-3878-2313 Grechman Evgeniya 0009-0008-6295-907X Hancharova Marharyta 0000-0002-2986-2347 Hrubčík Lukáš 0009-0003-6258-2245 Hříbalová Soňa 0000-0002-2000-1305 Chemišincová Adéla 0009-0001-1364-8354 Janstová Daniela 0000-0002-0300-3878 Jež Martin 0009-0004-8618-8039 Jirsa Tomáš 0000-0001-5228-9596 Josífková Hana 0009-0005-1761-6818 Kostromina Vasilisa 0009-0007-5189-7961 Kowaliński Adrian 0000-0002-0606-6129 Kutsenka Katsiaryna 0000-0002-0423-7350 Laguta Anna 0000-0002-0736-2923 The 2nd International Doctoral Conference on Advances in Chemistry 114 Mithilesh Mitali Ndao Cheikh Omar 0009-0009-0250-7255 Nderitu Keren 0009-0008-4440-1224 Ningsih Lydia Mawar 0000-0002-6629-8263 Novák Dominik 0009-0007-8465-7905 Nováková Nina 0000-0002-4622-6887 Ondra Daniel Papavasileiou Anastasios 0000-0001-8988-3628 Pucovski Svetlana 0009-0006-8807-7257 Saha Sharmistha 0009-0000-0811-7738 Sapre Atharva 0009-0008-1197-2813 Seiner Jakub 0009-0007-0899-5224 Servert Lerdo de Tejada Jorge 0009-0006-6673-5116 Schneider Josef 0000-0003-4489-2293 Skurková Denisa 0009-0006-7016-8484 Slaninová Kateřina 0000-0002-7557-5277 Sochor Jakub 0000-0002-6637-9549 Sow Alioune 0009-0001-7257-683X Šefčík Martin 0009-0007-2183-2673 Šmídová Anna 0009-0003-9401-4058 Špitálská Tereza Tolochenko Dmitrii 0000-0001-9086-2189 Tomeš Jakub 0000-0002-1643-6250 Vondráček František Vozňák Ondřej 0009-0001-1817-4522 Walkowiak Zuzanna 0090-0001-2838-9797 Zdráhala Jiří 0000-0001-8558-4153