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

The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
Pa ne s o he con e ence
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
Book o abs ac s o he 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
1s edi ion, No embe 2025
Published and dis ibu ed by:
The Uni e si y o Chemis y and Technology, P ague 2025
Technická 5 166 28 P aha 6
Czech Republic
Numbe o pages: 114
G aphic Edi o : E a Pospíšilo á
P oceedings Edi o : Nina No áko á
Edi o ial boa d: Sá a Fes o á and Jan Vališ
The esponsibili y o he con en o each indi idual abs ac lies on he espec i e au ho s.
ISBN 978-80-7592-317-2
DOI 10.5281/zenodo.17503043 IS
Uni e si y o Chemis y and Technology, P ague
This wo k may be used in acco dance wi h he in e na ional C ea i e Commons A ibu ion License 4.0
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P og am
F iday, 7 h o No embe (13:30 – 18:00)
13:30 – 14:00 Regis a ion
14:00 – 14:15 Welcome speech
14:15 – 14:55 In i ed lec u es
14:15 – 14:35 Soňa Hříbalo á, Ph. D.
14:35 – 14:55 P o . Jiří Ba ek
15:00 – 17:45 Ne wo king oppo uni y, Uni e si y ou
F om 18:00 In o mal social e ening
Sa u day, 8 h o No embe (09:00 – 18:00)
9:00 – 9:30 Regis a ion
9:30 – 10:30 Talks in pa allel sessions I.
B eak
11:00 – 12:00 Talks in pa allel sessions II.
Lunch
13:00 – 14:00 Talks in pa allel sessions III.
B eak
14:30 – 15:30 Talks in pa allel sessions IV.
B eak
16:00 – 17:00 Talks in pa allel sessions V.
17:15 – 18:00 Closing ema ks, Awa ds
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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Table o Con en s
In i ed Lec u es.......................................................................................................................................................... 8
Ino ganic Chemis y................................................................................................................................................... 9
Ra e Ea h-Zinc Complexes: C a ing Tomo ow’s Ca aly ic Supe s a s ................................................. 10
Ca aly ic chemical ecycling o polybu adiene in o p opylene.............................................................. 12
In es iga ing he hin ilm g ow h o [Ni(HVanox)2] by mic oscopic and spec oscopic echniques .......... 14
Chelidamic acid unde con ol: e ec s o eac ion condi ions on coppe (II) complex o ma ion .............. 16
O ganic Chemis y ....................................................................................................................................................18
G een Chemis y in he Coa ings Indus y ........................................................................................... 19
New NHC ligands based on op ically pu e helicenes o sus ainable H2-d i en C–C bond o ming eac ions
........................................................................................................................................................ 21
Syn hesis and p ope ies o helicene-indeno luo enes ......................................................................... 23
Sma Nanoca ie s o Ta ge ed Radio he apy o Hypoxic Tumou s ..................................................... 25
Homoa oma ic molecules in he exci ed s a e ..................................................................................... 27
Biochemis y .............................................................................................................................................................29
E ec s o na u al con ec ion gas d ying on he bioac i e compounds o i e a ie ies o mango (mangi e a
indica.) g own in Senegal. ................................................................................................................. 30
F om Lab o Field: Sandwich Immunoch oma og aphic Tes o he De ec ion o Human G ow h Ho mone
in Seized Doping Supplemen s ........................................................................................................... 32
Chasing No el Cannabinoids: De elopmen o a Rapid Tes o he De ec ion o HHC .............................. 33
Elec ochemical Sc eening o E gos e ol in Mold-Con amina ed Food Using Squa e-Wa e Vol amme y . 35
Ga lic-De i ed Allicin in Bio ilm Dis up ion: Compa a i e Deli e y App oaches ...................................... 37
When Cu cumin Mee s he Lung: Modelling Pulmona y D ug Deli e y in he Lab .................................... 39
En i onmen al Chemis y .........................................................................................................................................41
Hyd odeoxygena ion o lignin-de i ed phenolics using Ni(Mo)-based ca alys s...................................... 42

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Reco e y o c i ical me als om spen li hium ba e ies ...................................................................... 44
CeO2 Nanoscisso s: Hyd oly ic Cle eage o En i onmen ally and Bioologically Rele an Molecules ......... 46
Pho oca alys s based on TiO2 and molybdenum clus e s – one s ep close owa ds sola ligh -d i en wa e
emedia ion ..................................................................................................................................... 48
In isible Fo ces, Visible E ec s: Magne ically S uc u ed MOF Hyb ids in Pebax® 1657 ........................... 50
The e ec o Cu:Zn a io in CuZnAl mixed oxides o ca aly ic ans e hyd ogena ion o u u al ............ 52
Syn hesis o highly dispe sed Cu/SiO₂ ca alys s o biomass-de i ed pla o m con e sion: The ole o he
p epa a ion me hod on ca alys pe o mance ..................................................................................... 54
Enhancing Hyd ogenolysis Pe o mance ia Tailo ed Cu Ca alys s ........................................................ 56
In es iga ion o elec ochemical deg ada ion o pha maceu ical pollu an s in 3D-p in ed lab-scale cells. 58
Fab ica ion o Nano ib ous Memb anes by Elec ospinning and Hyb idspinning o GEN3 LIBs Sepa a o
Applica ions ..................................................................................................................................... 60
Analy ical, Physical and Compu a ional Chemis y .................................................................................................62
CS2+: A complex model o spec oscopic applica ions .......................................................................... 63
TiO₂ nanopa icles bio-deco a ed wi h na u al sec e ions .................................................................... 65
Empowe ing nea -pa ien diagnos ics in su gical oom h ough elec ochemical sensing ....................... 67
Modi ica ion o sil e solid amalgam elec odes wi h coppe ilm o sensi i e ol amme ic analysis ..... 68
Ligh ing Sma e , No Ho e : Sa e and Be e Medical Raman Spec oscopy by Design ......................... 70
Memb ane Co e: Ca bon Nano ubes, Ionic Liquid, and he CO₂ Glow-Up ................................................ 72
De elopmen o low- h ough elec ochemical cell RaFEC o oxida ion s a e adjus men o supe hea y
elemen s homologues – p og ess epo ............................................................................................. 74
S udy o he e ec o in e ace de ec Laye s (IDL1 and IDL2) on CsGeI3 pe o ski e sola cells by SCAPS 1D
simula ion ........................................................................................................................................ 76
Simula ions o esonance Raman op ical ac i i y o ansi ion me al EDDS complexes .......................... 78
Chemical Enginee ing and Technology ....................................................................................................................80
Ru/TiO2 ca alys s o he 5-Hyd oxyme hyl u u al hyd odeoxygena ion .............................................. 81
Hyd odeoxygena ion o guaiacol o e Ni/Al2O3 and Cu/Al2O3 ca alys s: s udies on he e ec o me al si es83
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F om Blue o Whi e: Elec ospun Fibe s o High-Speed Visible-Ligh Communica ion ............................ 84
E ec s o acid ca alys on he nanos uc u e o nickel sul ide hin ilms p epa ed by spin coa ing me hod
........................................................................................................................................................ 86
Leaching ea men o biomass o bio uel p oduc ion wi h b ewe y was ewa e .................................. 88
Recycling silicon om spen pho o ol aic panels o use in elec ic ca ba e ies ................................... 90
F om Bulk o Beads: How Polyme iza ion Me hod D i es MIP Pe o mance............................................ 91
The E ec o Ini ial Layou and F ic ion Coe icien on he B azil-nu e ec in a Ve ical Two-Bladed Mixe
........................................................................................................................................................ 93
Da a Analysis and AI in Science and Technology......................................................................................................95
The Impo ance o Inco po a ing Ad anced Fo ecas ing Tools in Budge Planning and S a egic Decision
Making ............................................................................................................................................. 96
Raman in Focus: Ensu ing Quali y o Reliable Machine Lea ning ......................................................... 98
Imp o ing he P ocess o Model Disco e y in Spa se Iden i ica ion o Nonlinea Dynamics ................... 100
Voice Pa hology De ec ion: F om Da ase o Pa ien s......................................................................... 102
Modelling, Simula ion and Op imiza ion o Solid Rocke Mo o ........................................................... 103
Assessing he eusabili y o mic ocen i ugal il e s in se um analysis using FT-IR and machine lea ning 105
So wa e Senso s o Ad anced Biop ocess Moni o ing ...................................................................... 107
The in luence o owel selec ion on oice pa hology classi ica ion ...................................................... 108
Raman in Focus: Au oencode and Whe e o Find Them – A Neu al App oach o Spec al Analysis ......... 110
Op imiza ion o Risk Managemen o Selec ed In as uc u e Elemen s in Rela ion o Uncon en ional
Aspec s o Te o is A acks ............................................................................................................. 112
Lis o P esen e s.....................................................................................................................................................113
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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In i ed Lec u es
P o . Jiří Ba ek
Jiří Ba ek is a p o esso a he Depa men o Analy ical Chemis y o Cha les Uni e si y in P ague. He
ea ned his unde g adua e deg ee in Chemis y in 1972 and his PhD in Analy ical Chemis y in 1977 a
he same ins i u ion. His main esea ch in e es lies in elec oanaly ical chemis y, in pa icula he
de ec ion o biologically ac i e o ganic compounds (pollu an s, d ugs, me aboli es) using
elec ochemical senso s, low-injec ion analysis wi h elec ochemical de ec ion, and he de elopmen
o no el elec ode ma e ials. He leads o is a ilia ed wi h he UNESCO Labo a o y o En i onmen al
Elec ochemis y and he UNESCO T ace Elemen Sa elli e Cen e a Cha les Uni e si y, unde lining his
s ong commi men o en i onmen al and ace-analysis esea ch. P o esso Ba ek is also ac i e
in e na ionally: he is a ilia ed wi h he In e na ional Union o Pu e and Applied Chemis y (IUPAC)
Analy ical Chemis y Di ision, is a Fellow o he Royal Socie y o Chemis y (UK) and pa icipa es on
edi o ial boa ds o majo jou nals in analy ical chemis y.
Soňa Hříbalo á, Ph.D.
Soňa Hříbalo á is a esea che a he Uni e si y o Chemis y and Technology in P ague, Depa men o
Glass and Ce amics, specializing in ad anced unc ional ce amics and me ama e ials. She ea ned he
Ph.D. in Chemis y and Technology o Ino ganic Ma e ials, ocusing on lead- ee piezoelec ic ce amics
and anspa en op ical ma e ials. He esea ch combines expe imen al and heo e ical app oaches o
de elop sus ainable, high-pe o mance ma e ials. She is he au ho and co-au ho o se e al no able
s udies, including Desc ibing he E ec i e Conduc i i y o Two-Phase and Mul iphase Ma e ials (2019)
and T anspa en Py ochlo e Ce amics – Op ical P ope ies and Ligh Sca e ing S udy (2024). Soňa
Hříbalo á is a Fulb igh -Masa yk Schola wi h esea ch expe ience a Pennsyl ania S a e Uni e si y,
USA, and a ecipien o he UCT Rec o ’s Awa d o Ou s anding C ea i e Achie emen . Beyond he
esea ch, she has been ac i e in academic leade ship, se ing on he uni e si y’s E hics Commi ee and
Facul y Academic Sena e, and co- ounding he Elec onic PhD Guide, ini ia i e o suppo ea ly ca ee
esea che s.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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Ino ganic Chemis y
Session chai : Oldřich Cic á ek, UCT P ague
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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Chelidamic acid unde con ol: e ec s o eac ion
condi ions on coppe (II) complex o ma ion
Zuzanna Walkowiak1,*, Jan Janczak2, Tomasz Rojek3 and Agnieszka Wojciechowska1
1 Ins i u e o Ad anced Ma e ials, Facul y o Chemis y, W oclaw Uni e si y o Science and Technology Uni e si y,
27 Wyb zeże S anisława Wyspiańskiego S ., 50-370 W oclaw, Poland
2 Ins i u e o Low Tempe a u e and S uc u e Resea ch Polish Academy o Sciences, Okólna 2, 50-422 W oclaw,
Poland
3 Depa men o Analy ical Chemis y and Chemical Me allu gy, Facul y o Chemis y, W oclaw Uni e si y
o Science and Technology Uni e si y, 27 Wyb zeże S anisława Wyspiańskiego S ., 50-370 W oclaw, Poland
* zuzanna.walko[email p o ec ed]du.pl
4-Hyd oxypy idine-2,6-dica boxylic acid, known as chelidamic acid (H3cda, chel), is a he e ocyclic
o ganic compound o inc easing impo ance in coo dina ion chemis y. The g owing in e es in his
ligand a ises om he p esence o ou po en ial dono cen es: he ni ogen a om in he py idine ing,
wo oxygen a oms om he ca boxyl g oups, and one oxygen a om om he hyd oxyl g oup.
Depending on he pH o he medium, chelidamic acid may exis in a ious p o ona ion s a es
(H3cda, H2cda-, Hcda2-, cda3-) as well as in wo au ome ic o ms – he enol (4-hyd oxypy idine) and
he ke o (4-py idone) (Fig. 1). The equilib ium be ween hese o ms has a signi ican in luence on he
ligand’s coo dina ion beha iou and on he s uc u e o he esul ing complexes [1].
Figu e 1: a) S uc u al o mula and b) au ome ic o ms o chelidamic acid [1]
To da e, known coo dina ion compounds o chelidamic acid encompass bo h disc e e molecula
complexes and coo dina ion polyme s wi h me al ions. In mos cases, he ligand occu s in he enol
o m, o ming s able sys ems wi h a iden a e (O, N, O) coo dina ion mo i [2]. The s epwise
dep o ona ion
o he ca boxyl g oups acili a es he con olled o ma ion o me al-ligand-me al b idges, esul ing
in he o ma ion o one-, wo-, and h ee-dimensional coo dina ion ne wo ks [3]. Chelidamic acid
coo dina ion compounds exhibi in e es ing physicochemical p ope ies, including p o on
conduc i i y, luminescence, and magne ic beha iou . I has been demons a ed ha some
o hese complexes o m po ous amewo ks wi h high p o on conduc i i y, making hem p omising
candida es o applica ion in uel cells [4]. O he he e ome allic sys ems (e.g., Ag/Cu) display op ical
and magne ic p ope ies, sugges ing hei po en ial u ili y in op oelec onic echnologies and senso s
[5].
a)
b)

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The esea ch ocuses on he syn hesis and cha ac e iza ion o no el coppe (II) coo dina ion
compounds based on chelidamic acid and co-ligands: 1,10-phenan h oline (phen) and imidazole (Im).
Pa icula a en ion is de o ed o elucida ing how eac ion pa ame e s i.e. pH, s oichiome y and ype
o co-ligand a ec he sel -o ganiza ion o c ys al s uc u e, and physicochemical p ope ies o he
esul ing compounds. A combina ion o c ys allog aphic (single-c ys al and powde X- ay di ac ion)
and spec oscopic me hods (UV-Vis-NIR, FT-IR, FT-FIR, FT-Raman, EPR) was employed. Con olled
modi ica ion o he eac ion pa ame e s esul ed in he o ma ion o wo s uc u al ypes o coppe (II)
coo dina ion compounds: mononuclea [Cu(Hcda)(phen)(H2O)]∙H2O (1), [Cu(Hcda)(Im)(H2O)]∙0.5H2O
(3) and inuclea [Cu3(μ-O-cda)(cda)(phen)4]∙13H2O (2), [Cu3(cda)2(Im)2(H2O)6] (4) (Fig. 2). In he
monome ic complexes, he Cu(II) ion adop s a coo dina ion sphe e de ined by a iden a e (O,N,O)
Hcda2- ligand. In con as , wi hin he inuclea assemblies, he me al cen es a e in e connec ed
h ough b idging ca boxyla e g oups (2) o phenolic oxygen a oms (4) o igina ing om he ully
dep o ona ed cda3- anions. The ob ained esul s p o ide aluable insigh s in o s uc u e-p ope y
ela ionships in chelidamic acid-based coo dina ion compounds and con ibu e o he design
o mul i unc ional coo dina ion ma e ials.
Figu e 2: C ys al s uc u es o coppe (II) coo dina ion compounds wi h chelidamic acid and:
(a) 1,10-phenan h oline (1,2); (b) imidazole [3,4]
Re e ences
[1] Ramić, A. E.; Eichel, R.A.; Dinse, K.-P.; Ti z, A.; Schmid , B. Complexa ion o Coppe (II)−Chelidama e:
A Mul i equency-Pulsed Elec on Pa amagne ic Resonance and Elec on Nuclea Double Resonance
Analysis. J. Phys. Chem. B 2006, 110, 20655. DOI: 10.1007/s10953-022-01164-0.
[2] Uça , İ.; Vu al, H.; Küçük, E. Two new chelidama e complexes wi h he 4-me hoxypy idine:
A combined heo e ical and expe imen al s udy. Spec ochimica Ac a Pa A: Molecula and
Biomolecula Spec oscopy 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 no el (4,6)-connec ed 3D me al-o ganic
amewo k based on chelidamic acid: Syn hesis, c ys al s uc u e and pho oluminescence. Ino ganic
Chemis y Communica ions 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 Th ee-Dimensional Po ous Mn(II)-Me al-O ganic F amewo k Based on a Caged S uc u e Showing
High Room-Tempe a u e P o on Conduc i i y. C ys . G ow h 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 no el he e ome al–o ganic coo dina ion polyme wi h chelidamic acid: nonlinea op ical and
magne ic p ope ies. C ys EngComm 2009, 11, 972. DOI: 10.1039/B900727J.
(2)
(3)
(4)
(1)
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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O ganic Chemis y
Session chai : Killiann Heinz, UCT P ague
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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G een Chemis y in he Coa ings Indus y
Shady Azi 1,*
1 Chemis a In e na ional G oup o Mode n Coa ings (MIDO)
* [email p o ec ed]
The g owing global emphasis on sus ainabili y has ans o med g een chemis y om an eme ging
concep in o a co e indus ial p io i y, especially wi hin he pain s and coa ings sec o . G een
chemis y—de ined as he design o chemical p oduc s and p ocesses ha minimize o elimina e
haza dous subs ances o e s a amewo k o inno a ion ha educes en i onmen al impac while
main aining p oduc pe o mance. Guided by wel e key p inciples, i ocuses on imp o ing ene gy
e iciency, educing oxici y and was e, and p omo ing he use o enewable esou ces.
The coa ings indus y, his o ically elian on sol en -based sys ems and hea y me als, aces challenges
such as ola ile o ganic compound (VOC) emissions, oxic by-p oduc s, and non-biodeg adable was e.
These issues ha e p omp ed s ic e en i onmen al egula ions and g owing consume demand o
sus ainable al e na i es.
G een chemis y p o ides iable solu ions h ough he de elopmen o low-VOC wa e bo ne coa ings,
he use o biodeg adable and bio-based aw ma e ials, and he in oduc ion o ad anced coa ing
echnologies such as powde and UV-cu able coa ings.
Adop ing g een chemis y p ac ices b ings mul iple bene i s. En i onmen ally, i educes pollu ion,
conse es esou ces, and enhances wo ke sa e y. Economically, i suppo s egula o y compliance,
cu s ene gy and was e disposal cos s, and d i es compe i i eness by mee ing he ising demand o
eco- iendly p oduc s. Addi ionally, sus ainable coa ings o en demons a e supe io pe o mance in
du abili y, applica ion ease, and d ying e iciency.
The ansi ion o g eene coa ings equi es collabo a ion among manu ac u e s, aw ma e ial
supplie s, egula o y agencies, and consume s. Indus y associa ions such as he Ame ican Coa ings
Associa ion (ACA) and he Eu opean Coa ings Associa ion (ECA) play key oles in ad ancing
sus ainabili y h ough esea ch, ce i ica ion, and bes p ac ice dissemina ion.
Ul ima ely, g een chemis y is ede ining he u u e o he pain s and coa ings indus y. By in eg a ing
sus ainable ma e ials and echnologies, companies can achie e en i onmen al esponsibili y wi hou
comp omising quali y o p o i abili y. This shi is no me ely a egula o y necessi y bu a s a egic
oppo uni y o build a esilien , inno a i e, and en i onmen ally conscious indus y.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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Re e ences
[1] “G een chemis y c ea es coa ings om na u e: Tu ning biomass in o highquali y coa ings.”
Uni e si y o G oningen & AkzoNobel. Science Ad ances (2020). — using biomass ( u u al) wi h ligh ,
oxygen & UV o c ea e new coa ings/monome s eplacing ac yla es.
[2] Jensma, A., Elde s, N., Van den Be g, K. J., & Fe inga, B. L. (2024). Wa e bo ne polyme s and coa ings
om biobased bu enolides. G een Chemis y, 26, 9676. — de elopmen o biobased ac yla e
eplacemen s o sol en bo ne and UVcu ing coa ings; mo ing owa d wa e bo ne dispe sions.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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New NHC ligands based on op ically pu e helicenes o
sus ainable H2-d i en C–C bond o ming eac ions
Nikola B o o á1,2,3, Isabel Gay-Sanchez1, I ena G. S a á1, I o S a ý1 and Johannes F. Teiche 3,*
1 Ins i u e o O ganic Chemis y and Biochemis y o he Czech Academy o Sciences (IOCB P ague), Flemingo o
nám. 542/2, 160 00 P aha 6-Dej ice, Czechia
2 Uni e si y o Chemis y and Technology P ague, Technická 5, 166 28 P ague, Czechia
3 Chemni z Uni e si y o Technology, S aße de Na ionen 62, 09111 Chemni z, Ge many
* johannes. eiche @chemie. u-chemni z.de
Helicenes a e igid, helically shaped π-conjuga ed s uc u es, and hus p o ide an excellen pla o m
o he design o chi al ligands o asymme ic ca alysis [1], [2]. Thei well-de ined h ee-dimensional
a chi ec u e makes hem pa icula ly a ac i e o inco po a ion in o N-he e ocyclic ca bene (NHC)
ligands — one o he mos e sa ile and obus ligand amilies in ansi ion-me al ca alysis [3].
In his wo k, we p esen he design, syn hesis, and i s ca aly ic applica ions o new helicene-based
chi al NHC ligands in s e eoselec i e hyd ogen-d i en C–C bond o ming eac ions. The a ge eac ion,
a coppe (I)-ca alysed educ i e coupling be ween alkynes and allylic chlo ides (Figu e 1), ep esen s a
sus ainable al e na i e o adi ional C–C bond o ming me hods as i employs molecula hyd ogen (H₂)
as a educing agen , a oiding s oichiome ic o ganome allic eagen s [4].
Figu e 1: Asymme ic H2-d i en educ i e coupling eac ion wi h chi al helicene-de i ed NHC ligands
Op ically pu e oxahelicenes we e syn hesized ia a dias e eoselec i e [2+2+2] cycloisome iza ion
s a egy using a chi al auxilia y app oach [5], p o iding helicene de i a i es wi h excellen
s e eochemical pu i y wi hou he need o HPLC sepa a ion. These helicenes we e u he
unc ionalized o o m bis-helicene imidazolium sal s, which se e as p ecu so s o no el chi al NHC
ligands.

The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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The p epa ed ligands we e e alua ed in Cu(I)-ca alyzed asymme ic educ i e couplings unde H₂
a mosphe e. The i s ca aly ic esul s con i med he ac i i y o he helicene-based NHC sys ems and
demons a ed hei po en ial o s e eoinduc ion in his challenging ans o ma ion.
Re e ences
[1] Shen, Y.; Chen, C.-F. Helicenes: Syn hesis and Applica ions, Chem. Re . 2012, 112 (3), 1463–1535.
[2] Sánchez, I. G.; Šámal, M.; Nejedlý, J.; Ka as, M.; Klí a , J.; Rybáček, J.; Buděšínský, M.; Bedná o á,
L.; Seidle o á, B.; S a á, I. G.; S a ý, I., Oxahelicene NHC ligands in he asymme ic syn hesis o
non acemic helicenes. Chemical Communica ions 2017, 53 (31), 4370-4373.
[3] Hopkinson, M. N.; Rich e , C.; Schedle , M.; Glo ius, F., An o e iew o N-he e ocyclic ca benes.
Na u e 2014, 510 (7506), 485-496.
[4] B echmann, L. T.; Kaewmee, B.; Teiche , J. F. H₂-Media ed Coppe -Ca alyzed C–C Coupling
Reac ions: Selec i e Fo ma ion o Skipped Dienes, ACS Ca al. 2023, 13 (19), 12634–12642.
[5] Žádný, J.; Jančařík, A.; And ono a, A.; Šámal, M.; Vacek Chocholoušo á, J.; Vacek, J.; Pohl, R.; Šaman,
D.; Císařo á, I.; S a á, I. G.; S a ý, I. A Gene al App oach o Op ically Pu e [5]-, [6]-, and
[7]He e ohelicenes, Angew. Chem. In . Ed. 2012, 51 (24), 5857–5861.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
23
Syn hesis and p ope ies o helicene-indeno luo enes
Ka sia yna Ku senka1,2*, Lucie Bedná o á1, I ena G. S a á1 and I o S a ý1
1 Ins i u e o O ganic Chemis y and Biochemis y o he Czech Academy o Sciences, Flemingo o nám. 2, 166 10
P ague, Czechia
2 Depa men o O ganic Chemis y, Facul y o Science, Cha les Uni e si y, Hla o á 8, 128 00 P ague, Czechia
* ka sia yna.ku [email protected]
O e he las wo decades, in e es in high-pe o mance o ganic semiconduc o s, especially as ac i e
laye s in o ganic ield-e ec ansis o s and o ganic ligh emi ing diodes, has d ama ically inc eased.
Hyb ids o helicenes wi h indeno luo enes – helicene-indeno luo enes (HIFs) – migh se e as p omising
unc ional molecules. The helicene mo i is known o enable chi al induced spin selec i i y and
ci cula ly pola ized luminescence while he indeno luo ene co e (an an ia oma ic analogue o
pen acene) can imp o e cha ge anspo [1].
He e, we desc ibe he syn hesis and p ope ies o HIF-diones 2a and 2b, ba ing ni ogen and sul u
moie ies, espec i ely, along wi h he co esponding HIF hyb ids 3a and 4a. (Figu e 1). Enan iopu e
helicenes (M,R)-1a and 1b we e ob ained wi h excellen enan io- and dias e eoselec i i y ia
dias e eoselec i e [2+2+2] cyclo ime iza ion eac ion o chi al a oma ic iynes de eloped in ou g oup
[2]. F om hese p ecu so s HIF-diones 2a and 2b we e p epa ed in Suzuki c oss-coupling wi h a
bis(bo onic acid pinacol es e ) ollowed by in amolecula F iedel-C a s acyla ion. The HIF-diones and
hei egioisome s show in e es ing chi op ical beha iou , including la ge S okes shi s (ca. 200 nm) and
dissen glum alues (10-3). Nucleophilic addi ion o li hia ed TIPS-ace ylene o HIF-dione 2a wi h
ollowing dea oma iza ion p o ided HIF 3a, while a Knoe enagel condensa ion yielded HIF 4a. The HIF-
diones 2a and 2b oge he wi h egioisome s, and HIFs 3a and 4a a e p omising candida es o u he
explo a ion in molecula elec onics.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
24
(
M
,
M
,
R
,
R
)-
3a
>99%
de
, >99%
ee
(
M
,
R
)-
1a X = N
(
M
,
R
)-
1b X = C-SMe
+ 2 mino egioisome s
(
M
,
M
,
R
,
R
)-
2a X = N
(
M
,
M
,
R
,
R
)-
2b X = C-SMe
O
X
Tol
B
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
+
Figu e 1: Syn hesis o HIF-diones and hei de i a i es
This wo k was suppo ed by he Eu opean Commission (G an Ag eemen No. 859752), Czech Science
Founda ion ( eg. No. 20-23566S and 24-10787S), and IOCB CAS (RVO:61388963).
Re e ences
[1] F ede ickson C. ; Rose B.; Haley M. Explo a ions o he Indeno luo enes and Expanded Quinoidal
Analogues. Acc. Chem. Res. 2017, 50, 977. DOI: 10.1021/acs.accoun s.7b00004.
[2] Šámal M.; Che cheja S.; Rybáček J.; Vacek Chocholoušo á J.; Vacek J.; Bedná o á L.; Šaman D.; S a á
I.G.; S a ý I. An Ul ima e S e eocon ol in Asymme ic Syn hesis o Op ically Pu e Fully A oma ic
Helicenes J. Am. Chem. Soc. 2015, 137, 8469. DOI: 10.1021/jacs.5b02794.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
25
Sma Nanoca ie s o Ta ge ed Radio he apy
o Hypoxic Tumou s
Denisa Sku ko á1,2,3,*, Mi osla Ve ík2, Edmond G a el3, E ic Do is3 and Ma in H ubý2
1 Depa men o Polyme s, Facul y o Chemis y and Technology, Uni e si y o Chemis y and Technology P ague,
Technická 5, 166 28 P ague, Czechia
2 Depa men o Sup amolecula Polyme Sys ems, Ins i u e o Mac omolecula Chemis y, Czech Academy o
Science, P ague, Hey o ského nám. 2, 162 00 P ague, Czechia
3 Uni e si é Pa is-Saclay, CEA, Dépa emen Médicamen s e Technologies pou la San é, SCBM, 91191 Gi -su -
Y e e, F ance
* denisa.sku k[email p o ec ed]
Nano echnology has shown g ea p omise in medicine, pa icula ly o a ge ed d ug deli e y. A majo
challenge is anspo ing he apeu ic agen s ac oss biological ba ie s e icien ly and sa ely, while
o e coming issues like poo solubili y, low s abili y, and limi ed bioa ailabili y. Micelles, sel -assembled
s uc u es wi h hyd ophobic co es and hyd ophilic shells, o e high loading capaci y, ex ended
ci cula ion, and a ou able biodis ibu ion, making hem ideal nanoca ie s. Solid umou s o en
con ain hypoxic egions due o abno mal ascula u e and apid cell p oli e a ion. This low-oxygen
en i onmen educes he gene a ion o DNA-damaging eac i e oxygen species du ing adio he apy,
causing adio esis ance and poo e ea men ou comes. Designing nanoca ie s ha espond o
hypoxia and deli e bo h oxygen and adioenhancing agen s can o e come hese limi a ions,
imp o ing he apeu ic e icacy.
The objec i e o his p ojec is o design mul i unc ional micella nanoca ie s o enhanced
adio he apy and hypoxia- a ge ed he apy. These ca ie s a e sel -assembled micelles composed o
amphiphiles wi h h ee main componen s: a hyd ophilic PEG chain o biocompa ibili y and passi e
umou a ge ing ia he EPR e ec , a pe luo ina ed co e o e icien molecula oxygen anspo , and
s imuli- esponsi e linke s ha igge payload elease unde umou -speci ic condi ions. The s imuli-
esponsi e linke is a hypoxia-sensi i e azo bond clea ed by o e exp essed azo- educ ases. The
micelles encapsula ing gold nanopa icles ac as adioenhance s, which ampli ies adio he apy
h ough seconda y elec on gene a ion and eac i e oxygen species (ROS) o ma ion. This in eg a ed
app oach enables a mul i ace ed assaul on umou cells h ough oxygen deli e y, ROS ampli ica ion,
and con olled adioenhance elease.
We p epa ed wo ypes o amphiphiles, as shown in Figu e 1, bea ing ei he ca bon o pe luo ina ed
ails o compa e hei oxygen-loading capaci y and micella s abili y. Two amphiphilic azobenzene-
con aining monome s, PFOA–azo–PEG and C18–azo–PEG, bea ing ei he pe luo ina ed o alipha ic
hyd ophobic ails, we e success ully syn hesized and cha ac e ized. Bo h o med s able micelles
h ough sel -assembly in wa e , con i med by he Tyndall e ec and cha ac e ized by DLS and ze a
po en ial analysis. The micelles exhibi ed na ow size dis ibu ions a ound 17–18 nm, sui able o
passi e umou a ge ing ia he EPR e ec , and nea -neu al su ace cha ge, con i ming colloidal
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
32
F om Lab o Field: Sandwich Immunoch oma og aphic
Tes o he De ec ion o Human G ow h Ho mone in
Seized Doping Supplemen s
Michelle Fialo á1,*, Ba bo a Holubo á1, Ludmila Ka amono á1 and Ma in Kuchař2
1 Depa men o Biochemis y and Mic obiology, Facul y o Food and Biochemical Technology, Uni e si y o
Chemis y and Technology P ague, Technická 5, 166 28 P ague, Czechia
2 Fo ensic Labo a o y o Biologically Ac i e Subs ances, Depa men o Chemis y o Na u al Compounds, Facul y
o Food and Biochemical Technology, Uni e si y o Chemis y and Technology P ague, Technická 5, 166 28
P ague, Czechia
* ialo [email p o ec ed]
The use o p ohibi ed subs ances o enhance physical pe o mance has become a widesp ead p oblem.
O e he pas decade, human g ow h ho mone (HGH) has eme ged as a equen ly abused doping
agen . This polypep ide ho mone is popula among bo h p o essional and ama eu a hle es o i s
anabolic p ope ies and lipoly ic e ec s. Doping supplemen s con aining HGH a e a ailable in a ious
o ms: injec ion ials, nasal sp ays, o able s. These p oduc s can be easily pu chased on he black
ma ke o a gyms and i ness cen es. The use o illegally ob ained HGH can lead o se ious side e ec s
and ad e se eac ions, including dea h. Mo eo e , he concen a ion o HGH in hese black-ma ke
p epa a ions may di e om he amoun indica ed on he packaging, u he inc easing he heal h
isks. In esponse o he widesp ead illegal dis ibu ion o HGH supplemen s, he police and cus oms
au ho i ies a e s epping up con ols and p omo ing he de elopmen o analy ical me hods o iden i y
and quan i y p ohibi ed subs ances in seized doping p oduc s.
In his s udy, we designed a gold nanopa icle–based sandwich immunoch oma og aphic es o apid
de ec ion o HGH in doping supplemen s, sui able o labo a o y and ield use. The es was assembled
wi h comme cially a ailable an ibodies: a monoclonal an i-HGH as he cap u e an ibody and a abbi
polyclonal an i-HGH as he de ec ion an ibody. Fo isual e alua ion o he esul s, gold nanopa icles
we e conjuga ed wi h a seconda y goa an i- abbi an ibody. The de eloped sys em achie ed a isual
limi o de ec ion o 5 ng/mL. A e wa ds, he de eloped es was applied o a se ies o doping
supplemen s ha had been seized and p o ided by he Police o he Czech Republic. HGH was p esen
in all supplemen s, and he esul s we e subsequen ly con i med by LC-MS.
A newly de eloped es o de ec ing HGH in illegal p epa a ions may p o e o be an impo an ool o
he police and cus oms au ho i ies in he Czech Republic in comba ing he illegal ade in HGH.
Acknowledgmen
This wo k was suppo ed by a g an om he Minis y o he In e io o he Czech Republic
No. VJ01010043 en i led Pha mac ime – o ensic iden i ica ion o p oho mones and coun e ei d ugs.

The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
33
Chasing No el Cannabinoids: De elopmen o a Rapid Tes
o he De ec ion o HHC
Adéla Chemišinco á1,*, Ba bo a Holubo á1, Ma in Kuchař2 and Pe Pali ec2
1 Depa men o Biochemis y and Mic obiology, Facul y o Food and Biochemical Technology, Uni e si y o
Chemis y and Technology P ague, Technická 5, 166 28 P ague, Czechia
2 Fo ensic Labo a o y o Biologically Ac i e Subs ances, Depa men o Chemis y o Na u al Compounds, Facul y
o Food and Biochemical Technology, Uni e si y o Chemis y and Technology P ague, Technická 5, 166 28
P ague, Czechia
* chemisia@ sch .cz
Hexahyd ocannabinol (HHC) is a semi-syn he ic cannabinoid ha has ecen ly gained signi ican
a en ion as an eme ging psychoac i e subs ance on he consume ma ke . Al hough HHC was i s
syn hesized in he 1940s, i emained la gely obscu e o decades; un il now. Since 2021, HHC has
apidly en e ed he global d ug ma ke , and i s p esence in Eu ope was i s epo ed in 2022. As a
hyd ogena ed analogue o THC, HHC exhibi s simila s uc u al ea u es (Fig. 1) and po en ial
psychoac i e e ec s, making i a popula legal al e na i e o THC despi e limi ed knowledge o i s
pha macology
and me abolism. As e idenced by se e al cases o poisoning, pa icula ly among child en
and adolescen s, HHC is a po en ially dange ous subs ance. All hese ac o s only emphasize
he impo ance o de eloping apid and sensi i e me hod o HHC de ec ion.
Figu e 1: S uc u al di e ence be ween THC (a.) and HHC (b.)
In his wo k, we de eloped a gold nanopa icle-based immunoch oma og aphic es o he de ec ion
o HHC. Fo his pu pose, a comme cial THC-BSA conjuga e and an ibodies agains THC we e used,
since no comme cial an ibodies agains HHC a e cu en ly a ailable. This app oach was easible due
o he high s uc u al simila i y be ween HHC and THC, esul ing in signi ican c oss- eac i i y
o he an i-THC an ibodies wi h HHC. Two compe i i e la e al- low sys ems we e assembled using
di e en monoclonal an i-THC an ibodies, achie ing isual de ec ion limi s o 100 ng/mL o (9R)-HHC
and 80 ng/mL o Δ9-THC. De eloping wo sys ems p o ed ad an ageous, as hey di e ed in he deg ee
o c oss- eac i i y wi h o he de i a i es es ed. Fu u e wo k will ocus on he syn hesis o an HHC-BSA
conjuga e and he subsequen p oduc ion o an ibodies speci ic o HHC, in o de o imp o e assay
selec i i y and sensi i i y. Ul ima ely, he es is in ended o he de ec ion o HHC in human sali a
samples.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
34
Acknowledgmen
This wo k is suppo ed by he Minis y o he In e io o he Czech Republic unde G an
No. VB02000042, De elopmen o ield immunochemical es s om sali a o de ec in oxica ion
wi h K a om and new phy ocannabinoids.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
35
Elec ochemical Sc eening o E gos e ol in
Mold-Con amina ed Food Using Squa e-Wa e
Vol amme y
Dominik No ák1*, Milan Sýs2, I e a B ožko á1, Ma ian Vojs3, Tomáš Mikysek2 and
Lucie Ko ecka1
1 Depa men o Biological and Biochemical Sciences, Facul y o Chemical Technology, Uni e si y o Pa dubice,
S uden ská 573, 532 10 Pa dubice, Czech Republic
2 Depa men o Analy ical Chemis y, Facul y o Chemical Technology, Uni e si y o Pa dubice, S uden ská 573,
532 10 Pa dubice, Czech Republic
3 Ins i u e o Elec onics and Pho onics, Facul y o Elec ical Enginee ing and In o ma ion Technology, Slo ak
Uni e si y o Technology in B a isla a, Ilko ičo a 3, B a isla a SK-812 19, Slo ak Republic
* dominik.no ak1@s uden .upce.cz
E gos e ol [e gos a-5,7,22- ien-3β-ol], an essen ial molecule o ungi, is in eg a ed in o he plasma
memb ane belonging o he g oup o mycos e ols. The molecula s uc u e o e gos e ol closely
esembles ha o choles e ol [1]. The di e ences a e a me hyl g oup on he i s ing and wo double
bonds. F om his analogy, i s chemical p ope ies can be in e ed. Simila o choles e ol, e gos e ol is
c ucial o memb ane luidi y, pe meabili y, and s uc u al in eg i y. All his beha iou depends on he
e gos e ol con en . Besides ungi, e gos e ol is also p esen in animal cells, whe e i se es as he
p ecu so o i amin D, and i is called p o i amin D2 [1-3].
The main p oduce s o e gos e ol a e ungi, which a e widely dis ibu ed in he en i onmen . Fo his
eason, e gos e ol is a commonly encoun e ed subs ance. In he pas , e gos e ol was used as a
p ecu so o i amin D o indus ial p oduc ion. Now, i is used in he pha maceu ical and cosme ic
indus ies, hanks o i s an ioxidan , an i-cance , and an i-in lamma o y po en ial [1,4]. While
mic obiological me hods a e adi ionally used o his pu pose, hey a e o en ime-consuming,
pa icula ly due o complexi y o ood ma ices. In compa ison, de ec ion o he e gos e ol is as e and
does no ha e a p oblem wi h he ood ma ix [4,5]. The e o e, e gos e ol could be u ilized as a eliable
bioma ke o assessing ungal con amina ion in ood p oduc s.
High-pe o mance liquid ch oma og aphy (HPLC) and gas ch oma og aphy (GC) a e commonly used o
he de ec ion o e gos e ol, bo h equen ly coupled wi h mass spec ome y (MS) [5]. O he de ec ion
me hods a e elec onic nose o elec ochemical me hods. This is possible due o he p esence o
hyd oxyl g oup in e gos e ol s uc u e, which can be oxidized o educed. The used elec ochemical
me hods include ol amme y, especially squa e wa e ol amme y wi h use o he glassy ca bon
elec ode (GC) o bo on-doped diamond elec ode (BDDE) [6].
The aim o ou s udy was o de ec e gos e ol in ood samples con amina ed wi h molds. Fi s ly, he
ex ac ion p ocedu e o e gos e ol om he ood ma ix was op imized o ou pu poses. Consequen ly,
we had o op imize he measu ing condi ions o di e en elec odes. The ea e , newly de eloped
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
36
sc een-p in ed senso s wi h bo on-doped diamond wo king elec ode (SP-BDDE) we e used o he
elec ochemical measu emen s.
Acknowledgmen
This esea ch has been suppo ed by he p ojec o he Facul y o Chemical Technology, Uni e si y o
Pa dubice SGS_2025_004.
Re e ences
[1] Rangsin h, P.; Sha ika, R.; Pa a acho anan , N.; Duangjan, C.; Wongwan, C.; Sillapachaiyapo n, C.;
Nilkhe , S.; Wongsi ojkul, N.; P asansuklab, A.; Tencomnao, T.; e al. Po en ial bene icial e ec s and
pha macological p ope ies o e gos e ol, a common bioac i e compound in edible mush ooms. Foods
2023, 12, 2529. h ps://doi.o g/10.3390/ oods12132529
[2] Tanwa , S.; Kal a, S.; Ba i, V. K. Insigh s in o he ole o s e ol me abolism in an i ungal d ug
esis ance: a mini- e iew. F on Mic obiol 2024, 15, 1409085. DOI: 10.3389/ micb.2024.1409085
[3] Jo dá, T.; Puig, S. Regula ion o e gos e ol biosyn hesis in Saccha omyces ce e isiae. Genes 2020,
11, 795. DOI: 10.3390/genes11070795
[4] Rod igues, M. L. The mul i unc ional ungal e gos e ol. MBio 2018, 9, e01755-18. DOI:
10.1128/mbio.01755-18
[5] Pa si, Z.; Gó ecki, T. De e mina ion o e gos e ol as an indica o o ungal biomass in a ious samples
using non-disc imina ing lash py olysis. J. Ch oma og . A 2006, 1130 (1), 145–150. DOI:
10.1016/j.ch oma.2006.07.045
[6] Vukoje ić, V.; Dju djić, S.; Š o c, Ľ.; e al. Analy ical app oach o de ec ion o e gos e ol in
mush ooms based on modi ica ion ee elec ochemical senso in o ganic sol en s. Food Anal. Me hods
2018, 11, 2590–2596. DOI: 10.1007/s12161-018-1249-3.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
37
Ga lic-De i ed Allicin in Bio ilm Dis up ion: Compa a i e
Deli e y App oaches
Nina No áko á1,*, Dominik Ma šík2, Lucie Maško á1, Olga Maťá ko á2, Ondřej Kašpa 1 and
Viola Toká o á1
1 Depa men o Chemical Enginee ing, Facul y o Chemical Enginee ing, Uni e si y o Chemis y and Technology
P ague, Technická 5, 166 28 P ague, Czechia
2 Depa men o Bio echnology, Facul y o Food and Biochemical Technology, Uni e si y o Chemis y and
Technology P ague, Technická 5, 166 28 P ague, Czechia
* Nina.No ako a@ sch .cz
Bio ilm o ma ion ep esen s a signi ican ba ie o he ea men o ch onic bac e ial in ec ions, as
mic oo ganisms embedded in he bio ilm ma ix exhibi inc eased ole ance o an ibio ics and immune
de ences due o he p o ec i e ex acellula polyme ic subs ances and al e ed me abolic ac i i y.
Pseudomonas ae uginosa is an impo an oppo unis ic pa hogen capable o causing pe sis en
espi a o y ac in ec ions in pa ien s wi h cys ic ib osis. Inno a i e he apeu ic s a egies a e
he e o e needed o o e come bio ilm- ela ed esis ance.
Allicin is a biologically ac i e compound cha ac e is ic o he Allium genus, especially ga lic. This
subs ance is known o i s s ong an imic obial p ope ies and has been shown o inhibi he quo um
sensing p ocess in bac e ia [1], he eby a ec ing hei abili y o o m bio ilms. Thanks o hese e sa ile
p ope ies, allicin is a p omising candida e o combina ion he apies aimed a ea ing in ec ions
caused by an ibio ic- esis an bio ilms. The syn he ic p epa a ion o allicin is complica ed by i s high
ins abili y – allicin easily decomposes in o o he o ganosul u de i a i es. Fo his eason, i s di ec use
in p ac ice is limi ed, and a en ion is ocused p ima ily on i s in-si u o ma ion h ough an enzyma ic
eac ion be ween alliin and alliinase [2].
To mimic his na u al mechanism, we use sp ay-d ied pa icle sys ems wi h a co e-shell a chi ec u e
ha spa ially sepa a es he wo p ecu so s, alliin and alliinase. Upon exposu e o mois u e, di usion
h ough he cell allows hem o in e ac , leading o he con olled o ma ion and elease o allicin [3].
This biomime ic app oach enables localized o ma ion o he ac i e compound in he liquid o gas
phase as needed, po en ially enhancing i s abili y o dis up bio ilm while main aining s abili y du ing
s o age and deli e y.
This wo k compa es di e en s a egies o deli e ing allicin in e ms o hei elease and an imic obial
e icacy agains Pseudomonas ae uginosa bio ilms. A he same ime, we aim o simula e he ele an
pulmona y en i onmen by e alua ing he ac i i y o allicin in combina ion wi h selec ed comme cial
so-called las - eso an ibio ics. By combining na u al enzyma ic syn hesis p inciples wi h enginee ed
pa icle sys ems, we aim o de elop an e ec i e and biocompa ible me hod o bio ilm dis ibu ion.

The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
38
Acknowledgemen s
This esea ch has been suppo ed by he Minis y o Educa ion, You h and Spo s o he Czech Republic
g an Talking mic obes - unde s anding mic obial in e ac ions wi hin One Heal h amewo k
(CZ.02.01.01/00/22_008/00045), by he Czech Science Founda ion (GAČR), p ojec No. 23-07356S and by
he depa men al g an A1_FCHI_2025_004.
Re e ences
[1] Alum, E. U.; Gulumbe, B. H.; Izah, S. C.; U i, D. E.; Aja, P. M.; Igwenyi, I. O.; O o , C. E. Na u al p oduc -
based inhibi o s o quo um sensing: A no el app oach o comba an ibio ic esis ance. Biochemis y
and Biophysics Repo s 2025, 43. DOI: 10.1016/j.bb ep.2025.102111.
[2] Jánská, P.; Knejzlík, Z.; Pe umal, A. S.; Ju ok, R.; Toká o á, V.; Nicolau, D. V.; Š ěpánek, F.; Kašpa , O.
E ec o physicochemical pa ame e s on he s abili y and ac i i y o ga lic alliinase and i s use o in-
si u allicin syn hesis. Plos one 2021, 16(3), e0248878. DOI: 10.1371/jou nal.pone.0248878.
[3] Maško á, L.; Jánská, P.; Klimša, V; Knejzlík, Z.; Toká o á, V.; Kašpa , O. De elopmen o
compa men alized an ibac e ial sys ems based on encapsula ed alliinase. Ad anced Powde
Technology 2021, 32(8), 2720-2732. DOI: 10.1016/j.ap .2021.05.045.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
39
When Cu cumin Mee s he Lung: Modelling Pulmona y
D ug Deli e y in he Lab
Ka eřina Slanino á1,*, Lenka Vyhlídalo á1 and Denisa Lizoňo á1
1 Depa men o Chemical Enginee ing, Facul y o Chemical Enginee ing, Uni e si y o Chemis y and Technology
P ague, Technická 5, 166 28 P ague, Czechia
* Ka e ina.Slanino a@ sch .cz
The lungs o e an a ac i e ou e o d ug deli e y due o hei la ge su ace a ea, ex ensi e
ascula iza ion, and ela i ely low biological ba ie s [1]. These ea u es enable bo h local and sys emic
adminis a ion, making pulmona y deli e y pa icula ly sui able o compounds wi h poo o al
bioa ailabili y. Howe e , adi ional s udies o en ely on animal models, which aise e hical and
ansla ional conce ns. This has d i en he de elopmen o in i o sys ems ha eplica e key aspec s
o he lung epi helial ba ie (Figu e 1).
Figu e 1: Example o an ad anced in i o al eola model on a T answell® inse
In his s udy, we es ablished a simpli ied in i o lung ba ie model using a T answell® inse con aining
a polyca bona e memb ane wi h 0.4 µm po es. This con igu a ion enables cell g ow h on bo h sides o
he memb ane and suppo s ai –liquid in e ace (ALI) cul u e, mimicking physiological condi ions in
he al eoli. The human al eola epi helial cell line A549 (immo alized and cance -de i ed) was seeded
on o he memb ane, and a e eaching con luence, he apical medium was emo ed o ini ia e ALI
cul u e. Immuno luo escen s aining con i med he p esence o he igh junc ion p o ein zonula
occludens-1 and exp ession o su ac an p o ein C (SP-C) a e 14 days in cul u e, indica ing epi helial
di e en ia ion unde ALI compa ed o subme ged condi ions (SUB).
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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Ba ie p ope ies we e e alua ed h ough T ans-Epi helial Elec ical Resis ance (TEER) and
pa acellula pe meabili y measu emen s. TEER alues eached app oxima ely 20 Ω·cm²a e 10 days o
cul u e, while appa en pe meabili y (P_app) o he ma ke Luci e yellow was 5 × 10⁻⁵ cm/s o ALI
cul u es and 6.6 × 10⁻⁵ cm/s o subme ged cul u es. Al hough he A549 monolaye does no o m a e y
igh ba ie [2], i s ill shows impo an ea u es o he lung epi helium, such as he p oduc ion o
su ac an . This makes i a use ul model o s udying how d ugs pass h ough he lung epi helial ba ie .
Phospholipid-s abilized cu cumin nanoc ys als (CCNC) we e hen p epa ed, achie ing an a e age
pa icle size o abou 170 nm [3]. A esazu in cell iabili y es showed ha 25 µg/mL was a sa e
concen a ion o pe meabili y expe imen s. Ini ial es s wi h c ude cu cumin showed ha “d ug”
ans e ac oss he memb ane inc eased when bo h lipids and p o eins we e p esen in he accep o
compa men o he inse , likely because hese componen s imp o ed cu cumin’s solubili y and
in e ac ions. These same condi ions, oge he wi h a p o ein-only con ol, we e la e used o
expe imen s wi h CCNC.
The amoun o cu cumin de ec ed in he accep o compa men was highes when bo h lipids and
p o eins we e included, and pe meabili y was sligh ly g ea e in subme ged cul u es compa ed o ALI
cul u es. This di e ence may ha e been caused by in e ac ions be ween he su ac an and
he nanoc ys als o by changes in he s i ness o he ba ie . Since he expe imen s we e ca ied ou in
suspension a he han h ough ae osol deli e y, i is also possible ha pa o he su ac an laye was
emo ed o o med micelles ha apped some o he cu cumin.
In summa y, we de eloped and es ed a simple lung epi helial model based on A549 cells g own in
a T answell® inse . The model ep oduces key p ope ies o he al eola ba ie , including he p esence
o igh junc ions and su ac an p oduc ion. Al hough he ba ie was only mode a ely igh , i o e s
a p ac ical and e hical in i o sys em o s udying how d ugs and nanoca ie s mo e ac oss he lung
epi helium. Ou indings also show ha he su ac an laye and he composi ion o he su ounding
medium play an impo an ole in cu cumin anspo and should be conside ed when de eloping
inhaled d ug deli e y sys ems.
Re e ences
[1] Yanamadala, Y.; Mu humula, C. M. R.; Kha e, S.; Gokulan, K. S a egies o Enhance Nanoc ys al
Fo mula ions o O e coming Physiological Ba ie s Ac oss Di e se Rou es o Adminis a ion. In J
Nanomed 2025, 20, 367-402. DOI: [10.2147/Ijn.S494224].
[2] S ini asan, B.; Kolli, A. R.; Esch, M. B.; Abaci, H. E.; Shule , M. L.; Hickman, J. J. TEER Measu emen
Techniques o In Vi o Ba ie Model Sys ems. Jala-J Lab Au om 2015, 20(2), 107-126. DOI:
[10.1177/2211068214561025].
[3] Lizono á, D.; Hládek, F.; Ch íla, S.; Baláz, A.; S anko á, S.; S epánek, F. Su ace s abiliza ion
de e mines mac ophage up ake, cy o oxici y, and bioac i i y o cu cumin nanoc ys als. In J
Pha maceu 2022, 626. DOI: [10.1016/j.ijpha m.2022.122133].
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
41
En i onmen al Chemis y
Session chai : Annelie Kadleco á, UCT P ague
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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Pho oca alys s based on TiO2 and molybdenum clus e s –
one s ep close owa ds sola ligh -d i en wa e
emedia ion
Ma ek Dubo ský1,2*, Kaplan Ki akci1, Jiří Henych1,2 and Ma in Šťas ný1
1 Depa men o Ma e ials Chemis y, Ins i u e o Ino ganic Chemis y, Czech Academy o Sciences, 250 68
Husinec-Řež, Czechia
2 Depa men o En i onmen al Chemis y and Technology, Facul y o En i onmen , Jan E angelis a Pu kyně
Uni e si y in Ús í nad Labem, Pas eu o a 3632/15, 400 96 Ús í nad Labem, Czechia
* dubo [email protected]
The p esence o ha m ul pollu an s in he en i onmen is an issue ha is inc easing in se e i y each
yea . One o he mos p omising solu ions o he p oblem seems o be a g oup o ma e ials known as
nanos uc u ed me al oxides (MOx), which exhibi excellen p ope ies in e ms o pollu an emo al
om wa e [1]. These p ope ies include, bu a e no limi ed o, pho oca alysis and eac i e so p ion
o some ma e ials ( o example he abili y o CeO2 o decompose sul onamide d ugs) [2]. Howe e , such
echnology s ill possesses signi ican d awbacks, mainly due o he inabili y o MOx o su icien ly
abso b isible ligh , making hei use ine ec i e and cos ly. Finding ways o modi y and imp o e hei
p ope ies is he e o e c ucial.
To achie e he a o emen ioned goal, i.e. pho oca aly ic ma e ials wi h imp o ed isible ligh
abso p ion, composi es o TiO2, a well-known pho oca alys , wi h oc ahed al molybdenum clus e s
(Mo6) we e p epa ed. Mo6 a e a new ype o phospho escen dyes ha exhibi p omising isible ligh
abso p ion p ope ies, which a e nowadays s udied o hei po en ial uses in biomedicine and o he
ields o esea ch [3]. I is heo ized ha Mo6 should ac as pho osensi ize s o TiO2 and imp o e upon
hei p ope ies using elec on ans e . The syn hesis o he composi es was speci ically made o be
s aigh o wa d and simple o pe o m, u ilizing no hing bu simple elec os a ic in e ac ion be ween
TiO2 and Mo6. The composi es hen unde wen expe imen s ying o de e mine hei pho oca aly ic
p ope ies on some chosen wa e pollu an s, namely bisphenols-A, S and phenol.
O e all, he modi ica ions made o he TiO2 nanopa icles seem o be a majo imp o emen o e i s pu e
o m. Resul s om he pho oca aly ic expe imen s show ha all composi es we e able o as ly
ou pe o m TiO2 in all ins ances, imp o ing upon bo h he amoun o emo ed pollu an and he
emo al a e. Pho ophysical measu emen s u he show an o e all dec ease in he luminescence
li e ime and o ma ion o single oxygen, which poin o e icien elec on ans e and he e o e an
imp o emen in pho oca aly ic p ope ies. Expe imen s using couma in also show an inc ease in he
p oduc ion o hyd oxyl adicals, which a e hough o be he main d i ing o ce behind he emo al
p ocess.

The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
49
Al hough he ini ial esul s o he expe imen s show g ea p omise, he e a e s ill a lo o unknowns ha
equi e answe ing, such as he s abili y o he ma e ials in wa e , he exac mechanism and ex en o
he occu ing p ocesses and he ma e o ep oducibili y and eusabili y. Fu he es ing is he e o e
needed.
Re e ences
[1] Henych, J.; Šťas ný, M.; Ba ol, D.; Tolasz, J.; Bezdička, P.; Čund le, J.; Ko munda, M.; Dimi o , I.;
Janoš, P.; Ki akci, K. In e acial beha io o ce ia g own on g aphene oxide and i s use o hyd oly ic and
pho oca aly ic decomposi ion o bisphenols A, S, and F. En i onmen al Science Nano 2025, 12, ISSN
2051-8161. DOI: 10.1039/D4EN00787E.
[2] Henych, J.; Šťas ný, M.; Kříženecká, S.; Čund le, J.; Tolasz, J.; Duško á, T.; Ko munda, M.; Ede e , J.;
S ehlík, Š.; Ryšánek, P.; Neube o á, V.; Janoš, P. Ce ia-Ca alyzed Hyd oly ic Clea age o Sul onamides.
Ino ganic Chemis y 2024, 63(4), ISSN 0020-1669. DOI: 10.1021/acs.ino gchem.3c04367.
[3] Ki akci, K.; Pola, R.; Rod igues Ta a e, M.; Pecha , M.; Přibyl, T.; Křížo á, I.; Zelenka, J.; Ruml, T.;
E ych, T.; Lang, K. Radiosensi izing molybdenum iodide nanoclus e s conjuga ed wi h a biocompa ible
N-(2-hyd oxyp opyl)me hac ylamide copolyme ; a s ep owa ds adiodynamic he apy. Ma e ials
Ad ances 2023, 23, ISSN 2663-5409. DOI: 10.1039/d3ma00577a.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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In isible Fo ces, Visible E ec s: Magne ically S uc u ed
MOF Hyb ids in Pebax® 1657
Jana Flo eko á1,*, Saeed Ash iani1 and Ka el F iess 1
1 Depa men o Physical Chemis y, Facul y o Chemical Enginee ing, Uni e si y o Chemis y and Technology
P ague, Technická 5, 166 28 P ague, Czechia
* lo ekoj@ sch .cz
The cap u e and selec i e sepa a ion o CO2 ep esen s one o he mos p essing challenges in mode n
science, as esea che s s i e o mi iga e he impac s o clima e change [1]. Human ac i i y—
pa icula ly he combus ion o ossil uels—accoun s o nea ly 80% o o al CO2 emissions, amoun ing
o mo e han 8 billion ons annually [2]. The educ ion o CO₂ emissions using memb ane echnologies
is conside ed a clean and cos -e ec i e app oach compa ed o o he echniques [3].
In his con ex , mixed ma ix memb anes (MMMs) eme ge as a p omising solu ion, syne gis ically
combining he CO2-selec i e polyme Pebax® 1657 wi h he unc ional p ope ies o me al–o ganic
amewo ks (MOFs), such as molecula sie ing and speci ic gas in e ac ions. In his s udy, we ocus on
he syn hesis, ab ica ion, and cha ac e iza ion o Pebax® 1657-based MMMs con aining 0 (nea
polyme ), 5, 10, 15, and 20 w % o hyb id magne ic nanopa icles (MNPs) composed o amine-
unc ionalized UiO-66 (Z -MOF) and Mn–Fe oxides.
E e y ma e ial holds a silen po en ial—i only needs o be o ganized. By applying magne ic ields, we
in oduce a new kind o o de in o he memb ane wo ld—one no bo n o andomness, bu o con olled
o ien a ion a he le el o a oms and domains. When applied du ing memb ane ab ica ion, he
magne ic ield ans o ms he in e nal s uc u e, con e ing a andom dispe sion in o a p ecisely
aligned s uc u e ha minimizes nanopa icle agg ega ion and ensu es uni o m dis ibu ion wi hin he
polyme ma ix (Fig. 1).
Pe mea ion es s e ealed ha such s uc u al con ol ansla es di ec ly in o pe o mance:
CO2 pe meabili y inc eased om 71.5 o 245 Ba e , CO2/N2 selec i i y om 43.6 o 73.3, and O2/N2 om
2.0 o 6.4. The applica ion o a magne ic ield du ing ab ica ion signi ican ly enhanced he gas
sepa a ion p ope ies. Unlike con en ional MMMs wi h andomly dispe sed Pebax/Z -MOF ille s,
Pebax/MNP composi es exhibi ed a simul aneous inc ease in bo h CO2 and O2 pe meabili y and
selec i i y. This app oach opens a new pa hway o he de elopmen o ad anced memb anes wi h
supe io gas sepa a ion e iciency and he po en ial o educe he o e all ca bon oo p in .
This imp o emen a ises om a chemo-magne ic syne gy: Amino- unc ional MOF domains enhance
CO2 in e ac ions ia hyd ogen bonding and pola a ini y, while e imagne ic Mn–Fe nanopa icles
p e e en ially in e ac wi h pa amagne ic O2 o e diamagne ic N2—pushing he limi s o O2/N2
selec i i y.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
51
Memb anes we e cha ac e ized using FTIR, SEM, XRD, TGA, and DSC analyses, con i ming success ul
in eg a ion and in e connec ion be ween he MOF and Mn–Fe oxide componen s. The esul is a nex -
gene a ion memb ane—a ma e ial ha esponds o magne ic ields, op imizes i s in e nal s uc u e,
and sepa a es gases wi h p ecision once dic a ed no by design, bu by chance.
Figu e 1: Magne ic- ield-induced o ganiza ion o hyb id Z –MOF/Mn–Fe ille s in Pebax®1657 mixed ma ix memb ane
Acknowledgmen
This esea ch was suppo ed by he Czech Science Founda ion (GAČR, g an No. 24-11041S) and he
s uden esea ch p ojec A2_FCHI_2024_048.
Re e ences
[1] She az, M.; Deyi, X.; Ahmed, J.; Ullah, S.; Ullah, A. Mode a ing he e ec o globaliza ion on inancial
de elopmen , ene gy consump ion, human capi al, and ca bon emissions: e idence om G20
coun ies. En i onmen al Science and Pollu ion Resea ch 2021, 28 (26), 35126-35144.
[2] Bose, B. K. Global wa ming: Ene gy, en i onmen al pollu ion, and he impac o powe elec onics.
IEEE Indus ial Elec onics Magazine 2010, 4 (1), 6-17.
[3] Yeo, Z. Y.; Chew, T. L.; Zhu, P. W.; Mohamed, A. R.; Chai, S.-P. Con en ional p ocesses and memb ane
echnology o ca bon dioxide emo al om na u al gas: A e iew. Jou nal o Na u al Gas Chemis y
2012, 21 (3), 282-298.
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52
The e ec o Cu:Zn a io in CuZnAl mixed oxides o
ca aly ic ans e hyd ogena ion o u u al
E geniya G echman1*, Oleg Kikh yanin2 and Da id Kubička1,2
1 Depa men o Sus ainable Fuels and G een Chemis y, Uni e si y o Chemis y and Technology P ague,
Technická 5, 166 28 P ague, Czechia
2 Technopa k K alupy, Uni e si y o Chemis y and Technology P ague, nám. G. Ka se 7/2, 278 01 K alupy nad
Vl a ou, Czechia
* g echmae@ sch .cz
Fu u al (FF) has conside able po en ial as a eeds ock o he sus ainable p oduc ion o bio-based
chemicals [1]. I s annual p oduc ion is abou 300,000 ons, and 65% is used o ob ain u u yl alcohol
(FA) [2]. FA is an impo an in e media e be ween pen oses and bio-based u an de i a es. I is gene ally
p oduced by di ec FA hyd ogena ion wi h molecula hyd ogen. Howe e , pu e H2 is di icul o
anspo and s o e, addi ionally i is p oduced om ossil ese es [3]. A p omising en i onmen ally
and economically bene icial app oach o FF hyd ogena ion is ca aly ic ans e hyd ogena ion (CTH)
using alcohols as H2 dono s. Bu a lo o wo k is necessa y o de elop highly ac i e and selec i e
ca alys s o his p ocess.
In his s udy, we in es iga ed he in luence o Cu/Zn a io on he physicochemical p ope ies o CuZnAl
hyd o alci e-like ma e ials (HTCs, a omic a io M2+/M3+=3), as well as he ac i i y and selec i i y o
de i ed CuZnAl mixed oxides (MOs) in FF hyd ogena ion. All p ecu so s we e p epa ed by a co-
p ecipi a ion me hod by a ying Cu/Zn a io in a eac i e gel (Cu/(Cu+Zn)=0.1-1). CuZnAl MOs we e
ob ained by he calcina ion o he HTC p ecu so s a T=350 °C. The p ope ies o all p epa ed samples
we e examined by se e al me hods (AAS, XRD, SEM, N2 physiso p ion, H2-TPR, N2O chemiso p ion). The
pe o mance o CuZnAl MOs was e alua ed in FF hyd ogena ion a mild eac ion condi ions and N2
a mosphe e (T=135 °C and pN2=5 ba , =4 hou s) using Pa s i ed au ocla e and isop opanol as an H2
dono . SEM e idenced he laye ed mo phology o he p epa ed ma e ials and p o ed ha syn hesis
condi ions a ec ed he size and mo phology o HTC pla ele s. XRD showed ha , in he all ange o
cop ecipi a ion a iables, he CuZnAl p ecu so s we e phase-pu e HTCs, while he XRD pa e ns o
calcined samples showed ypical di ac ion peaks o mixed me al oxides. BET su ace a ea, de e mined
by N2 physiso p ion, o non-calcined samples was in he ange 41-93 m2/g. A e calcina ion, i
inc eased o 82-102 m2/g. H2-TPR p o iles o MOs wi h lowe Cu con en showed one educ ion peak a
a empe a u e a ound 250 °C, i.e. highe han he ypical alue o CuO educ ion. This p o ed ha Cu
a oms we e embedded in he MO s uc u e. Wi h an inc ease in Cu con en and a co esponding
dec ease in Zn con en , wo educ ion peaks g adually appea ed, which migh be he esul o a
s onge in e ac ion be ween CuO and Al. Fo MOs p epa ed om HTC p ecu so s wi h a Cu/Zn a io o
0.1-1, FF con e sion unde CTH condi ions inc eased linea ly wi h g owing Cu con en in he ange o
Cu/(Cu+Zn)=0.1-0.8, eaching he maximum alue o 96.7% a e 4 h. Ne e heless, he u he g ow h
in he Cu con en did no imp o e he pe o mance o he CuZnAl MOs, wha could be a ibu ed o he
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
53
agglome a ion o Cu a oms du ing calcina ion and educ ion s eps. In all cases, FA selec i i y was abo e
90%, hus e idencing he high e iciency o he CuZnAl MOs in he CTH o FF o FA. Addi ionally, he
s abili y o he CuZnAl ca alys s in he eac ion was e alua ed using a ixed-bed eac o . The ob ained
esul s p o ed he p ospec s o CuZnAl MOs as ca alys s o he CTH o FF o FA a mild condi ions in N2
a mosphe e using isop opanol as an H2 dono .
Re e ences
[1] A an hi, A.; Sanjee , K.; Chhunji, S. K.; and Bane jee, R. Biocon e sion o hemicelluloses o
lignocellulosic biomass o e hanol: an a emp o u ilize pen ose suga s. Bio uels 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. Fu u al and De i a i es.
In Ullmann's Encyclopedia o Indus ial Chemis y.
[3] Liu, Z.; Zhang, Z.; Wen, Z.; Xue, B. High E iciency Ca aly ic T ans e Hyd ogena ion o Fu u al o
Fu u yl Alcohol O e Me allic Oxide Ca alys . Ca alysis Le e s 2022, 152 (12), 3537-3547. DOI:
10.1007/s10562-022-03924-5.

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54
Syn hesis o highly dispe sed Cu/SiO₂ ca alys s o
biomass-de i ed pla o m con e sion: The ole o he
p epa a ion me hod on ca alys pe o mance
Ke en Nde i u1* and Ja osla Aub e ch1
1 Depa men o Sus ainable uels and G een Chemis y, Facul y o En i onmen al echnology, Uni e si y o
Chemis y and Technology P ague, Technická 5, 166 28 P ague, Czechia
* nde i uk@ sch .cz
The ansi ion om ossil-based o biomass-de i ed chemical p oduc ion ep esen s a c i ical s ep
owa d sus ainable manu ac u ing. Coppe -based ca alys s o e an economically iable al e na i e o
noble me al ca alys s o hyd ogena ion and hyd ogenolysis eac ions, ope a ing unde milde
condi ions while main aining high selec i i y owa ds desi ed p oduc s. Howe e , ca alys pe o mance
is s ongly in luenced by coppe pa icle size and dispe sion, which a e di ec ly de e mined by he
p epa a ion me hod employed.
This s udy explo es how di e en ca alys p epa a ion me hods in luence he o ma ion, dispe sion,
and ca aly ic pe o mance o coppe pa icles on silica suppo s. The esea ch aims o es ablish clea
s uc u e-ac i i y ela ionships in Cu pa icle size, dispe sion and ca aly ic ac i i y in wo key biomass
con e sion eac ions: dime hyl adipa e (DMA) hyd ogenolysis o 1,6-hexanediol and
5-hyd oxyme hyl u u al (HMF) hyd ogena ion o 2,5-bis(hyd oxyme hyl) u an (BHMF).
Cu/SiO₂ ca alys s con aining 8 w .% Cu we e p epa ed using ou me hods: we imp egna ion (WI),
incipien we ness imp egna ion (IWI), deposi ion-p ecipi a ion (DP), and chemiso p ion-hyd olysis
(CH). Fi e comme cial silica suppo s wi h a ying su ace a eas (125-850 m²/g) we e used. The WI
me hod was u he op imized by adding ci ic acid as a capping agen and employing
a mechanochemical app oach, speci ically ball milling. Ca alys s we e cha ac e ized using XRD, TPR,
N₂O-chemiso p ion, XRF, and FTIR o assess CuO pa icle size, coppe su ace a ea, educibili y, and
me al-suppo in e ac ions.
The p epa a ion me hod signi ican ly in luenced CuO pa icle size and dispe sion. DP-de i ed ca alys s
exhibi ed he smalles pa icles (<3 nm by XRD), he highes coppe su ace a eas (4.7-6.4 m²/gca ), and
op imal educibili y wi h comple e educ ion below 250°C. The dispe sion was con i med by in si u CO-
FTIR, whe e CO adso p ion on educed Cu⁰ species showed a peak a 2111 cm⁻¹, and he in ensi ies
co ela ed well wi h Cu su ace a eas, ollowing he o de : Cu/SiO₂-DP (27), Cu/SiO₂-CWI (9.2), Cu/SiO₂-
CH (5), and Cu/SiO₂-IWI (1.7). The IWI me hod p oduced la ge agglome a ed pa icles (9-18 nm) wi h
poo dispe sion (<1 m²/gca ), equi ing highe educ ion empe a u es (>270 °C). To op imize he WI
me hod, ci ic acid addi ion educed pa icle size o 3.9 nm (CWI), while mechano-chemical ball milling
achie ed <3 nm pa icles. Silica su ace a ea showed minimal e ec compa ed o he p epa a ion
me hod.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
55
In DMA hyd ogenolysis (250 °C, 100 ba H₂, 3h), DP ca alys s achie ed 32% con e sion wi h 22% HDOL
selec i i y, signi ican ly ou pe o ming CWI (25%), CH (15%), and IWI (2%). A Clea in e se co ela ion
be ween pa icle size and con e sion was es ablished. While DP showed highes con e sion, CH
exhibi ed supe io in insic ac i i y (TOF: 0.053 s⁻¹). Fo HMF hyd ogena ion (100 °C, 30 ba H₂, 3h), DP
ca alys s eached comple e con e sion wi h 100% BHMF yield a e 60 minu es, compa ed o CWI (56%
con e sion), CH (19%), and IWI (2%). Rema kably, 100 °C p o ed op imal condi ions o BHMF
selec i i y, while highe empe a u es (180 °C) a ou ed o e -hyd ogena ion o DMF.
This esea ch demons a es ha he selec ion and op imiza ion o p epa a ion me hods a ec he
coppe nanopa icle p ope ies, di ec ly ansla ing o enhanced ca aly ic pe o mance. The DP
me hod is he mos e ec i e o c ea ing highly dispe sed ac i e si es, while ci ic acid modi ica ion
o e s a p ac ical ou e o imp o e he imp egna ion me hod. The es ablished s uc u e-ac i i y
ela ionships p o ide insigh s o p epa ing e icien non-noble me al ca alys s o biomass
alo isa ion, con ibu ing o he de elopmen o sus ainable chemical p oduc ion pa hways.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
56
Enhancing Hyd ogenolysis Pe o mance ia Tailo ed Cu
Ca alys s
Sha mis ha Saha1*, Ja osla Aub ech 1 and Da id Kubička1, 2
1 Depa men o Sus ainable Fuels and G een Chemis y, Facul y o En i onmen al Technology, Uni e si y o
Chemis y and Technology P ague, Technická 5, 166 28 P ague, Czechia
2 Technopa k K alupy, Náměs í G. Ka se 7/2, 278 01 K alupy nad Vl a ou, Czechia
* sahas@ sch .cz
He e ogeneous Cu-based ca alys s a e widely used in he hyd ogenolysis, hyd oc acking, and biomass
hyd odeoxygena ion eac ions, due o he educed Cu0/ (Cu0+Cu+) ac i e si es. To a oid he sin e ing
e ec o hese ac i e si es, me al oxide suppo s such as ZnO, Z O2, and Al2O3, a e used [1, 2]. Two o he
impo an pa ame e s o achie ing high pe o mance om he Cu-based ca alys a e he ine
dispe sion o Cu nanopa icles on suppo s and he op imal o Cu+/Cu0 a io [2]. To achie e highe
dispe sion, suppo wi h a high su ace a ea, o example, SiO2, is o en conside ed a he han CeO2 o
Z O2. SiO2 is an icipa ed a sui able suppo as i is ai ly ine and will p oduce less undesi ed p oduc s.
On he o he hand, due o weak CuO-SiO2 in e ac ion, CuO c ys alli e size a e la ge and CuO easily
educes o he Cu0 lea ing small po ion o Cu+ si es which limi s he achie ing o high ca aly ic
pe o mance [3].
The e o e, he addi ion o a p omo e such as ZnO, Z O2, CeO2, Al2O3, TiO2, o MgO, migh imp o e he
Cu dispe sion, a oid agglome a ion, and boos he ac i i y o he Cu/SiO2 ca alys . Fo ins ance, Scheu
e al. men ioned he small amoun o ZnO p e en ed agglome a ion in Cu/ZnO/SiO2 ca alys [4], Lam e
al. epo ed he d ama ic e ec o Z 4+ si es in Cu/Z O2/SiO2 in he me hanol o ma ion om CO2 [5],
Huang e al. epo ed ha he addi ion o a e ea h me al such as CeO2 in Cu/SiO2 con ols he sin e ing
o Cu-me al in glyce ol hyd ogenolysis [6]. In conclusion, he e ha e been se e al s udies on he
addi ion o p omo e s o Cu/SiO2 ca alys s, showing ha he highe he Cu dispe sion, he be e he
ca alys ac i i y. Bu he e is s ill an a ea o discuss ega ding he oxida ion s a e (Cu2+/Cu+1/Cu0/mixed
s a e) o he Cu me al in he p esence o a p omo e in Cu/SiO2 when he p omo e s also end o educe
wi h he Cu me al. The e o e, we sys ema ically hough h ough he p esence o ZnO, Z O2, CeO2, Al2O3,
TiO2, and MgO in Cu/SiO2 ca alys as p omo e s o an es e hyd ogenolysis eac ion.
To do so, i s , 5 w % o p omo e s we e deposi ed on he comme cially a ailable p ecipi a e SiO2 by
su ace-sensi i e (SS) o deposi ion p ecipi a ion (DP) me hod based on he p omo e p ecu so s.
A e wa ds, 8 w % o Cu me al was deposi ed on he p epa ed suppo s i.e., ZnO/SiO2, Z O2/SiO2,
CeO2/SiO2, Al2O3/SiO2, TiO2/SiO2, and MgO/SiO2 by DP. To compa e he esul s one Cu/SiO2 ca alys was
also p epa ed in he same way. All he p epa ed suppo s and ca alys s we e cha ac e ized by XRF, XRD,
NH3-TPD and H2-TPR. The NH3-TPD o he pu e suppo s showed ha ZnO/SiO2 had he highes numbe
o acidi y, and CeO2/SiO2 had he lowes . The XRD da a e ealed ha he c ys alli e size o Cu me al was
beyond he de ec ion limi , u he indica ing a smalle c ys alli e size. The ac i i y o all he ca alys s
we e in es iga ed on he hyd ogenolysis o me hyl bu y a e in an au ocla e o 3 h o eac ion ime
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
57
whe e bu anol was conside ed as a ge ed p oduc along wi h bu yl bu y a e as anses e i ica ion
p oduc . In o all ca alys , Cu/ZnO/SiO2 p esen ed highe con e sion as well as he bu anol o ma ion
whe e he Cu/Al2O3/SiO2 was he minimal. To explain his ac i i y and selec i i y o he ca alys s he
e ec o p omo e s u he poin ing he acidi y o suppo s and educ ion s a e o he coppe me al was
pos ula ed.
Acknowledgemen
Financial suppo he Czech Science Founda ion (p ojec No. GA25-17746S) and s uden p ojec g an
(p ojec No. A1-FTOP-2501-005) a e g ea ly acknowledged.
Re e ences
[1] Gong, N., e al., Realizing and e ealing complex isobu yl alcohol p oduc ion o e a simple Cu–Z O2
ca alys . ACS Ca alysis, 2023. 13(6): p. 3563-3574.
[2] Xu, S., e al., Syne gis ic ole o Cu0 and acidic si es in Cu/Al2O3 ca alys s o enhanced u u al
hyd ogena ion o u u yl alcohol. Chemical Enginee ing Jou nal, 2025: p. 167587.
[3] Wang, X., e al., Cu/ZnO/SiO2 ca alys syn hesized by educ ion o ZnO-modi ied coppe phyllosilica e
o dime hyl e he s eam e o ming. Applied Ca alysis A: Gene al, 2017. 540: p. 37-46.
[4] an de Scheu , F.T. and L.H. S aal, E ec s o zinc addi ion o silica suppo ed coppe ca alys s o he
hyd ogenolysis o es e s. Applied Ca alysis A: Gene al, 1994. 108(1): p. 63-83.
[5] Lam, E., e al., Z (IV) su ace si es de e mine CH3OH o ma ion a e on Cu/Z O2/SiO2-CO2
hyd ogena ion ca alys s. Chinese Jou nal o Ca alysis, 2019. 40(11): p. 1741-1748.
[6] Huang, Z., e al., E ec s o he p ecipi a ion agen s and a e ea h addi i es on he s uc u e and
ca aly ic pe o mance in glyce ol hyd ogenolysis o Cu/SiO2 ca alys s p epa ed by p ecipi a ion-gel
me hod. Ca alysis Today, 2014. 234: p. 223-232.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
64
Figu e 1: Po en ial ene gy cu es o six lowes laying elec onic s a es o CS2+
The esul ing da ase enables he simula ion o CS²⁺ spec a unde a a ie y o physical condi ions
( empe a u e, p essu e), making i possible o compa e heo e ical p edic ions wi h obse a ions om
bo h labo a o y expe imen s and as ophysical sou ces— om plane a y ionosphe es o galac ic
co onas.
Re e ences
[1] Ziu ys, L. M.; The chemis y in ci cums ella en elopes o e ol ed s a s: Following he o igin o he
elemen s o he o igin o li e. P eceedings o he Na ional Academy o Sciences, 103, 12274 (2006).
DOI: 10.1073/pnas.0602277103.
[2] Cabezas, C.; Ce nicha o, J.; Kolesniko á, L.; e al. Disco e y o p opene hial (CH2CHCHS) in TMC-1.
As onomy & As ophysics., L24, 696, (2025). DOI: 10.1051/0004/6361/202554670.
[3] Cologne Da abase o Molecula Spec oscopy h ps://cdms.as o.uni-koeln.de/classic/en ies/
(accessed on 27.10. 2025).
[4] Gu, H.; Cui, J.; Niu, D.; e al. Obse a ion o CO2++ dica ion in he dayside Ma ian uppe a mosphe e.
Ea h and Plane a y Physics, 4: 396-402. (2020) DOI: 10.6464/epp2020036.

The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
65
TiO₂ nanopa icles bio-deco a ed wi h na u al sec e ions
Anna Lagu a1,2,*
1 Depa men o O ganic Chemis y, Uni e si y o Chemis y and Technology P ague, Technická 5, 166 28 P ague,
Czechia
2 Educa ion and Resea ch Ins i u e o Chemis y, V. N. Ka azin Kha ki Na ional Uni e si y, S oboda Squa e 4,
Kha ki 61022, Uk aine
* [email p o ec ed]a
TiO₂ exhibi s p omising unc ionali y and po en ial in he ield o biological enginee ing. The nano-TiO₂
s abili y is dependen on he pH o he medium. Unde in i o condi ions (lysozyme, LSZ, sodium
chola e, NaCh, and sodium deoxychola e, NaDCh, e c.), he nanopa icles encoun e a complex milieu
o p o eins, and i is he esul ing nanopa icle–polypep ide complexes—no he ba e nanopa icles
hemsel es— ha p edominan ly go e n colloidal beha iou .
The in es iga ion is o ganized as ollows:
(i) cha ac e iza ion o he colloidal p ope ies o LSZ-, Ch-, and DCh-coa ed TiO₂-nanospecies a pH =
5.8;
(ii) analysis o he colloidal s abili y o LSZ-coa ed nano-TiO₂ in elec oly e sys ems con aining NaCl,
CaCl₂, Na₂SO₄, and sodium chola e (NaCh);
(iii) e alua ion o he colloidal s abili y o NaCh-coa ed TiO₂-nanopa icless in he p esence o NaCl, CsI,
CaCl₂, S (NO₃)₂, and LSZ; and
(i ) assessmen o he in e ac ions o NaDCh-coa ed nano-TiO₂ wi h NaCl and CaCl₂.
These biological sec e ions a e p esumed o play a pi o al ole in es ablishing and modula ing he
elec ical double laye su ounding he nanospecies. The in e ac ion be ween he nano-TiO₂ and
elec oly es in an aqueous sys em was examined h ough coagula ion kine ics analysis, which p o ides
insigh s in o he mechanisms go e ning colloidal beha iou . Dynamic and Elec opho e ic Ligh
Sca e ing Techniques we e in ol ed. The concep ual amewo k es s on he p emise ha he s abili y
o hyd ophobic colloids in such sys ems is p ima ily de e mined by wo opposing p ocesses:
(i) s e ic s abiliza ion, a ising om he p esence o adso bed biomolecula laye s,
(ii) elec oly e-induced coagula ion, esul ing om he comp ession and a enua ion o he elec ical
double laye in high ionic s eng h en i onmen s.
An ini ial ba e sample o TiO2 was cha ac e ized by a mean size o abou 74 nm om he TEM images
and 75 nm (by pa icle numbe ) wi h ζ = –52 mV a pH = 6.65 by DLS.1 Nano-TiO2 is colloidally uns able
in dis illed wa e a pH = 5.8, he biological sec e ions we e injec ed in o he wo-phase aqueous sys em
be o e ul asound ea men . The pa icle size in he sys ems wi h LSZ, NaCh, and NaDCh is 79 ± 2 nm,
85 ± 2 nm, and 122 ± 5 nm (by pa icle numbe ). An e ec i e modi ica ion o he nanopa icles by su ace
coa ing esul s in he ζ o 29 ± 3 mV, –(36 ± 3) mV and –(33 ± 1) mV, espec i ely. The ζ s c(NaCl)
dependences co espond o su ace cha ge densi y o modi ied pa icles o 0.049, 0.075, and 0.066
elemen al cha ges pe nm in sys ems LSZ, NaCh and NaDCh. The su aces exhibi ed p o la ine
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
66
adso p i e p ope ies, as e idenced by sol a och omism: λmax shi ed om 444 nm o 440 nm, 439 nm,
and 441 nm in TiO2 dispe sion wi h LSZ, NaCh, and NaDCh.
A a ce ain NaCl concen a ion, he sys ems a e des abilized and coagula ed. The c i ical coagula ion
concen a ions o NaCl and CaCl2 in sys em LSZ display an ionic s eng h in luence on he elec ic
double laye comp ession. The coagula ion mode co esponds o a dec ease in he di usion o
coun e ions in o he bulk phase, which educes he absolu e alue o ze a and pa icle epulsion.
The c i ical coagula ion concen a ions o NaCl dec ease in he se ies o LSZ > NaCh > NaDCh,
demons a ing ha LSZ exhibi s g ea e e ec i eness in s abilizing colloidal sys ems han he bile sal s,
despi e he sligh ly lowe su ace cha ge densi y. The a io o c i ical coagula ion concen a ions o
mono and di alen coun e ions is smalle han he p edic ed e ec by he classical DLVO heo y.
The bile anion has a g ea e a ini y o be adso bed on he lysozyme-coa ed su ace han lysozyme has
o he bile anion-modi ied su ace. In bo h cases, he addi ion o he biological sec e ions as a
coun e ion leads o adso p ion wi h o e cha ging. O e cha ging wi h lysozyme leads o a s able
colloidal sys em.
In summa y, he biological sec e s a e adso bed non-co alen ly on o he su ace o TiO2 in i o. The
change in he su ace was obse ed empi ically. The sys ems emained s able a he colloidal le el
du ing se e al weeks o obse a ion. The modi ied su ace is use ul o he adso p ion o d ugs, e c. The
s e ic hind ance o he coa ed su ace usually implies p o ec ion om he sho - ange a ac ion o
nanopa icles. Howe e , he c i ical coagula ion concen a ions a e no high. This esul is p edic able
i one akes in o accoun he ac ha a majo pa o na i e biological sec e ions is hyd ophobic. Bile
sal s ha e a hyd ophilic α-side, a hyd ophobic β-side, and a nega i ely cha ged e minus unde
physiological condi ions.2 NaDCh is less hyd ophilic han sodium chola e.3 LSZ has an 83% hyd ophobic
su ace.4 TiO₂ su ace-ac i e si es in e ac wi h biological sec e ion unc ional g oups ia nonco alen
elec os a ic and hyd ogen-bonding in e ac ions, exposing hei hyd ophobic egions a he in e ace.
Re e ences
[1] Usenko, E.; Glamazda, A.; Valee , V.; S idze ska, A.; Lagu a, A.; Pe ushenko, S.; Ka ache se , V.,
E ec o TiO2 nanopa icles on he he mal s abili y o na i e DNA unde UV i adia ion. Applied Physics
A 2022, 128 (10), 900.
[2] di G ego io, M. C.; Cau ela, J.; Galan ini, L., Physiology and Physical Chemis y o Bile Acids.
In e na ional Jou nal o Molecula Sciences 2021, 22 (4), 1780.
[3] Mon e, M. J.; Ma in, J. J.; An elo, A.; Vazquez-Ta o, J., Bile acids: chemis y, physiology, and
pa hophysiology. Wo ld jou nal o gas oen e ology: WJG 2009, 15 (7), 804.
[4] Cao, J.; Pham, D.; Tonge, L.; Nicolau, D., P edic ing su ace p ope ies o p o eins on he Connolly
molecula su ace. Sma Ma e . S uc . 2002, 11 (5), 772.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
67
Empowe ing nea -pa ien diagnos ics in su gical oom
h ough elec ochemical sensing
Anas asios Papa asileiou1,*, Lukas Dekano sky1 and Zdenek So e 1,**
1 Depa men o Ino ganic Chemis y, Facul y o Chemical Technology, Uni e si y o Chemis y and Technology
P ague, Technická 5, 166 28 P ague, Czechia
* [email p o ec ed] , ** so e z@ sch .cz
Su gical ope a ions a e complex and in asi e p ocedu es ha demand con inuous moni o ing o i al
signs and biological luids in o de o de ec po en ial complica ions and abno mali ies. Howe e ,
exis ing chemical analysis me hods canno sa is y he need o apid, on-si e analysis in su gical
ope a ion ooms because o hei high equipmen cos s and lack po abili y. The de elopmen o Poin
o Ca e (PoC) compa ible me hod will p o ide heal hca e p o essionals wi h eal- ime pa ien
diagnos ic esul s, elimina ing he need o pape wo k, es o de ing, and ecei ing lab epo s. As a
esul , clinicians will be able o coo dina e ca e mo e e ec i ely, minimize he isk o medical e o s,
make quicke and be e -in o med decisions, and ac i ely pa icipa e in ea men planning—
ul ima ely leading o imp o ed pa ien ou comes and highe -quali y ca e.
To his end, we p esen he de elopmen o a disposable compac ully-3D p in ed elec ochemical cell,
as no el app oach o elec ochemical sensing, ha enables d op- olume ol amme ic analysis and
con inuous ampe ome ic moni o ing o chemical subs ances. This po able, acile, and eliable
sensing pla o m can be p oduced on-demand wi h a desk op-sized 3D p in e a a e y low cos (0.40
€ pe senso ). Fab ica ion, cha ac e iza ion and analy ical u ili y in de e mina ion o epineph ine as a
model analy e will be p esen ed.
Re e ences
[1] Papa asileiou, A.; Dekano sky, L.; So e , Z.; Lab-on-a-Scalpel: Medical Tool Inco po a ing a
Disposable Fully 3D-P in ed Elec ochemical Cell P omo ing D op-Volume Chemical Analysis in he
Ope a ing Thea e . Anal. Chem. 2025, 97 (20), 10709–10719 DOI: 10.1021/acs.analchem.5c00599.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
68
Modi ica ion o sil e solid amalgam elec odes wi h
coppe ilm o sensi i e ol amme ic analysis
S e lana Puco ski1,*, Vlas imil Vyskočil1
1 Depa men o Analy ical Chemis y, Facul y o Science, Cha les Uni e si y, UNESCO Labo a o y o
En i onmen al Elec ochemis y, Hla o a 2030/8, 128 00 P ague 2, Czech Republic
* s e lana.puco ski@na u .cuni.cz
Polished sil e solid amalgam elec odes (p-AgSAE) a e widely used in sensi i e ol amme ic analysis,
o e ing a non- oxic al e na i e o he adi ional hanging me cu y d op elec ode (HMDE) in
elec ochemical measu emen s. Modi ica ion o p-AgSAE can be achie ed by applying a me cu y
meniscus, esul ing in he me cu y meniscus-modi ied sil e solid amalgam elec ode (m-AgSAE),
which also se es as a non- oxic al e na i e o he adi ional HMDE. Ano he app oach o modi ying p-
AgSAE in ol es using he amalgam in e me allic phase ha o ms on he su ace o hese elec odes,
enabling he elec ochemical accumula ion o noble me als. This new me hod o “doping” p ocess
al e s he elec ode su ace p ope ies, enhancing he adso p ion o speci ic analy es and he eby
inc easing he sensi i i y o hei ol amme ic de e mina ion. Less-noble me als sui able o such
accumula ion include coppe (Hg/Ag-Cu phase), bismu h (Hg/Ag-Bi phase), and gold (Hg/Ag-Au phase)
[1].
This pilo s udy in es iga es he de elopmen o a coppe ilm-modi ied sil e solid amalgam elec ode
(CuF-AgSAE) as an ad anced ol amme ic ool o he de e mina ion o geno oxic en i onmen al
pollu an s. Fluo en-9-one (FL), a ep esen a i e geno oxic and elec ochemically ac i e compound, was
chosen as he model subs ance (Figu e 1). The elec ochemical beha iou o FL was in es iga ed using
a h ee-elec ode sys em, including bo h p-AgSAE and CuF-AgSAE as wo king elec odes. Di ec cu en
ol amme y (DCV) and di e en ial pulse ol amme y (DPV) we e used o assess he elec ochemical
esponses o FL on bo h ypes o wo king elec odes.
Figu e 1: S uc u al o mula o he model compound luo en-9-one
FL analy e solu ions we e p epa ed in an op imum 1:1 ( / ) mix u e o o ganic and aqueous phases,
wi h a concen a ion o 5×10⁻⁵ mol L⁻¹. Fo p-AgSAE, he op imum medium o FL ol ame ic
de e mina ion was in es iga ed in B i on-Robinson (BR) bu e solu ions, wi h pH alues anging om
2.0 o 12.0. The obse ed peak co esponded o he i e e sible educ ion o FL o luo en-9-ol. The
op imum media o FL de e mina ion we e ound o be e hanol–BR bu e (1:1) a pH 6.0 and pH 10.0
o DCV, and a pH 5.0 and pH 12.0 o DPV. In bo h media, he epea abili y o he ol amme ic
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
69
de e mina ion o FL was examined, and calib a ion cu es we e cons uc ed o achie e he lowes limi s
o de ec ion (LOD) and quan i ica ion (LOQ). The applicabili y o he newly de eloped ol amme ic
me hods o he de e mina ion o FL was e i ied on au hen ic samples o d inking wa e and i e wa e
wi h FL in he 10−6 and 10−5 mol L−1 concen a ion anges.
A e measu ing FL on he p-AgSAE, coppe ilm deposi ion pa ame e s we e op imized as a p elimina y
s ep o ensu e he o ma ion a s able coppe ilm laye . Once op imized, subsequen expe imen s we e
pe o med unde op imal condi ions as o he p-AgSAE. Coppe ilm deposi ion on he p-AgSAE was
achie ed using coppe (II) chlo ide in hyd ochlo ic acid, wi h deposi ion ca ied ou unde a ying pa ame e s
(deposi ion po en ial, deposi ion imes, and coppe (II) chlo ide concen a ion) (Figu e 2) [2].
Figu e 2: AgSAE elec odes be o e and a e coppe ilm deposi ion (p-AgSAE on he le side and CuF-AgSAE on he igh side)
Elec ochemical cha ac e iza ion o FL on he newly o med CuF-modi ied su aces was pe o med
using DCV and DPV echniques. Ini ial esul s indica ed ha he coppe ilm on he p-AgSAE su ace
signi ican ly enhanced he elec ode pe o mance, showing highe peak cu en s, le wa d shi s in
peak po en ials, and imp o ed s abili y. The nex s ep was o choose he app op ia e ilm based on
peak heigh , po en ial shi , and ilm o ma ion. The p ima y objec i e o his esea ch was o compa e
he pe o mance o FL de e mina ion on unmodi ied (p-AgSAE) and modi ied (CuF-AgSAE) elec odes.
A e op imizing condi ions o coppe ilm o ma ion, he op imum medium o he ol amme ic
de e mina ion o FL was in es iga ed using BR bu e solu ions wi h pH alues anging om 2.0 o 12.0,
as done p e iously on p-AgSAE. Fi e consecu i e measu emen s we e pe o med wi hou elec ode
egene a ion. I was ound ou ha pH 3.0 and pH 11.0 we e iden i ied as op imum o DCV and DPV,
espec i ely. Signal s abili y o e wen y consecu i e measu emen s was e alua ed, ollowed by he
cons uc ion o calib a ion dependences o de e mine he lowes LOD and LOQ. The applicabili y o he
newly de eloped ol amme ic me hod was e i ied on eal samples, including ap wa e om ou
acul y and i e wa e om Vl a a.
Re e ences
[1] Vyskočil V, Na á il T, Poláško á P, Ba ek J (2010) Elec oanalysis 22(17-18):2034-2042.
[2] Kola M, O ažem T, Jo ano ski V, Hoče a SB (2021) Sens Ac ua o s B: Chem 330:129338.

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Ligh ing Sma e , No Ho e : Sa e and Be e Medical
Raman Spec oscopy by Design
Jo ge A. Se e Le do de Tejada1,*, De en J. Heyes2 and Jaleel A. Miyan1
1 Di ision o Neu oscience, School o Biological Sciences, Facul y o Biology, Medicine & Heal h, The Uni e si y
o Manches e , Ox o d Rd, Manches e , M13 9PL, UK
2 Manches e Ins i u e o Bio echnology, Facul y o Science and Enginee ing, The Uni e si y o Manches e , 131
P incess S ee , Manches e , M1 7DN, UK
* jo ge.se e le dode ejada@manches e .ac.uk
Spa ially O se Raman Spec oscopy (SORS) o e s non-in asi e, molecula ly speci ic access o
subsu ace issues, showing s ong po en ial o biomedical diagnos ics 1. Howe e , clinical ansla ion
emains limi ed by he need o balance Raman signal s eng h wi h lase sa e y cons ain s2. This s udy
in oduces an open-sou ce, Py hon-based amewo k in eg a ing pho on anspo simula ion, p obe
geome y op imiza ion, and pho o he mal sa e y modeling wi hin a uni ied wo k low. Mon e Ca lo
pho on anspo is coupled wi h Pennes’ biohea and A henius/CEM43 he mal damage models o
assess ou SORS con igu a ions—con en ional puck-poin , ing-collec o , in e se SORS (iSORS), and a
new ein o ced iSORS ( iSORS) (Rep esen ed in Figu e 1)—on a mul ilaye skin model. Resul s show ha
ing-based illumina ion ma kedly educes he mal loading, ex ending sa e lase exposu e imes by one
o wo o de s o magni ude ela i e o poin illumina ion, hus pe mi ing up o 60–100× g ea e Raman
ene gy accumula ion be o e p edic ed damage onse . Among es ed geome ies, iSORS achie ed he
bes ade-o be ween subsu ace selec i i y and pho on collec ion e iciency, ou pe o ming
con en ional designs in bo h signal yield and sa e y ma gin. Sensi i i y analyses ac oss op ical
p ope ies u he demons a e obus ness o pa ien a iabili y. Al hough simpli ied assump ions
equi e expe imen al alida ion, his amewo k quan i a i ely links p obe design o sa e y-limi ed
pe o mance, o e ing a p ac ical oadmap o clinically iable, he mally sa e SORS sys em design.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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Figu e 1: Compa ison o SORS modali ies and hei pho on collec ion geome ies. (A) Simula ed pho on de ec ion p o iles o
ou SORS con igu a ions: T adi ional SORS (poin sou ce and puck-like collec o ), Ring Recep o SORS (poin sou ce wi h
annula collec o ), iSORS (annula sou ce wi h cen al collec o ), and iSORS ( ein o ced iSORS wi h bo h cen al and annula
collec o s). The yellow- ed co esponds o he lase and he blue o he collec o s. (B) C oss-sec ional schema ic illus a ing
pho on mig a ion and collec ion pa hways o each modali y. The numbe o e ec i e collec ion poin s inc eases om one in
Poin Poin SORS o wo in Ring Recep o SORS and iSORS, and h ee in iSORS. No ably, he luence is ully enclosed by he
de ec o geome y in Ring Recep o SORS and iSORS, maximizing pho on cap u e. In con as , iSORS allows some o he
pho on luence o escape de ec ion due o i s open con igu a ion, leading o pa ial signal loss.
Re e ences
[1] Mosca, S., Con i, C., S one, N. & Ma ousek, P. Spa ially o se Raman spec oscopy. Na u e Re iews
Me hods P ime s 1, (2021).
[2] Nicolson, F., Ki che , M. F., S one, N. & Ma ousek, P. Spa ially o se Raman spec oscopy o
biomedical applica ions. Chemical Socie y Re iews ol. 50 556–568 DOI: 10.1039/d0cs00855a (2021).
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Memb ane Co e: Ca bon Nano ubes, Ionic Liquid, and he
CO₂ Glow-Up
Jose Schneide 1,*, Jana Flo eko á1, Pe Rudol 2 and Ka el F iess1
1 Depa men o Physical Chemis y, Facul y o Chemical Enginee ing, Uni e si y o Chemis y and Technology
P ague, Technická 5, 166 28 P ague, Czechia
2 Depa men o Analy ical Chemis y, Facul y o Chemical Enginee ing, Uni e si y o Chemis y and Technology
P ague, Technická 5, 166 28 P ague, Czechia
* schneids@ sch .cz
Okay, so ca bon-based ma e ials? To al icons in he memb ane game [1,2]. They’ e go ha high lux,
low d ama p ocessing, and hey don’ c ack unde p essu e, li e ally [3]. In his s udy, we wen ull
ex a and buil hyb id memb anes using single-walled ca bon nano ubes (CNTs), cellulose
iace a e (CTA), and a spicy amoun o ionic liquid (IL) – EMIM-DCA, aka 1-e hyl-3-me hylimidazolium
dicyanamide. The goal? Make CO₂ sepa a ion no jus wo k bu pop o .
We used acuum il a ion (because why no be bougie) o laye CNTs wi h a CTA/EMIM-DCA blend. Then
we hi i wi h single-gas pe meabili y and so p ion es s using some high-key ancy gea (in eg al
pe meame e + McBain qua z spi als, no cap). The eal MVP? A memb ane wi h 50 w .% EMIM-DCA ha
didn’ jus pe o m, i yee ed pas he Robeson 2008 uppe bound [4] o CO₂/N₂. Like, i didn’ come o
play. Mo e IL = mo e pe meabili y. CO₂/CH₄ selec i i y? S ill ibing. CO₂/N₂ selec i i y? Li e ally glowing
up.
To igu e ou wha was going on behind he scenes, we pulled ou he ull analy ics squad: TGA
( he mog a ime ic analysis), FTIR (Fou ie ans o m in a ed spec oscopy), XPS (X- ay pho oelec on
spec oscopy), CSI (cohe en scanning in e e ome y), SEM-EDX (scanning elec on mic oscopy wi h
ene gy-dispe si e X- ay spec oscopy), BDS (b oadband dielec ic spec oscopy), ICP-MS (induc i ely
coupled plasma mass spec ome y), and CHN (elemen al analysis). These ools spilled he ea on how
he ILs we e li ing inside he memb ane and how hey we e changing he ibe— he mal s abili y,
sol en e en ion, all o i .
TL;DR: This memb ane sys em is gi ing nex -gen ene gy. CO₂ sepa a ion jus go a glow-up.
Acknowledgmen s
This wo k was suppo ed om he g an o Speci ic uni e si y esea ch – g an No A2_FCHI_2025_055.
Re e ences
[1] Niu, Z.; He, N.; Yao, Y.; Ma, A.; Zhang, E.; Cheng, L.; Li, Y.; Lu, X., Chem. Eng. J., 494, 152912, 2024.
h ps://doi.o g/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., Ma e . Today
Ene gy, 49, 101811, 2025. h ps://doi.o g/10.1016/j.m ene .2025.101811
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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[3] Chen, M.; Jiang, H.; Wang, W.; Song, C.; Liu, Y., B az. J. Chem. Eng, 42 (3), 807–824, 2025.
h ps://doi.o g/10.1007/s43153-025-00531-w
[4] Robeson, L. M., J. Memb . Sci., 1-2, 390-400, 2008. h ps://doi.o g/10.1016/j.memsci.2008.04.030
Copilo AI kindly p o ided help wi h making he abs ac coole .
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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Chemical Enginee ing and
Technology
Session chai : Nina No áko á, UCT P ague

The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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Ru/TiO2 ca alys s o he 5-Hyd oxyme hyl u u al
hyd odeoxygena ion
Sha mis ha Saha1, E geniya G echman2, Baba Amin1*, Snehasis Du a1 and Da id Kubička1,2
1 Depa men o Sus ainable Fuels and G een Chemis y, Uni e si y o Chemis y and Technology, Technická 5,
166 28 P ague 6, Czech Republic
2 Technopa k K alupy, Náměs í G. Ka se 7/2, 278 01 K alupy nad Vl a ou, Czech Republic
* aminb@ sch .cz
Biomass is ega ded as an al e na i e ene gy and chemical sou ce owing o i s economical cos and
ex ensi e a ailabili y. Lignocellulose can be hyd olysed in o pla o m chemicals, such as 5-
hyd oxyme hyl u u al (5-HMF) [1]. 5-HMF is iden i ied as he mos p omising chemical because i
con ains h ee dis inc unc ional g oups: C=O, C=C, and C-O. Ca aly ic hyd ogena ion o
hyd ogenolysis o hese g oups p oduces alue-added componen s, including 5-me hyl u u al (5-MF)
and 2,5-di o myl u an (2,5-DFF) [2]. TiO2 is a well-es ablished ma e ial u ilised in he design o
suppo ed ca alys s, owing o i s low cos , high su ace a ea, and abundance o Lewis si es. Repo s
ha e indica ed he use o ana ase TiO2-suppo ed me allic ca alys s o he hyd odeoxygena ion o 5-
HMF, al hough he beha iou o pu e ana ase TiO2 and he na u e o TiO2 in dispe sing Ru in he
con e sion o 5-HMF emains inadequa ely unde s ood.
In his s udy, we syn hesised wo di e en TiO2 and compa ed hem wi h a comme cial TiO2. We also
loaded 1 w % Ru on hese TiO2 suppo s using he deposi ion-p ecipi a ion me hod. The
physicochemical p ope ies we e assessed using XRF, XRD, BET, and TPR me hods. Then, pu e suppo s
as well as Ru-loaded ca alys s we e es ed in a ba ch eac o a 220 °C wi h a 70 ba H2 p essu e in THF
as he sol en o 3 hou s o assess he 5-HMF con e sion. Reac ion mix u es we e analysed using GC-
FID. We ound ha 5-HMF can be con e ed in o 5-MF and 2,5-DFF h ough he in e molecula hyd ide
(-H) ans e , which akes place o e he acid si es h ough a disp opo iona ion eac ion. A he same
ime, Ru/TiO2 ca alys s a ou only he hyd ogenolysis o 5-HMF in o he 5-MF eac ion pa hway. Ou
wo k p o ides insigh ul in o ma ion abou he exploi a ion o he po en ial o ana ase-TiO2's in insic
p ope ies in he alo isa ion o biomass-de i ed chemicals. This s udy also emphasises he impo ance
o he su ace cha ac e is ics o he TiO2 suppo in he de elopmen o Ru ca alys s. The esul s p o ide
aluable guidance o enhancing Ru/TiO2 ca alys s, pa icula ly in applica ions whe e ac o s such as
Ru dispe sion, oxida ion s a e, suppo in e ac ions, and he acidi y o pu e suppo s signi ican ly
impac ca aly ic pe o mance.
Acknowledgemen :
Financial suppo o he s uden p ojec g an s (p ojec Nos. A1-FTOP-2025-005 and A2-FTOP-2025-
007) is g ea ly acknowledged.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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Re e ences:
[1] Niakan, M.; Qian, C.; Zhou, S. Highly E icien One-Po Con e sion o Glucose o 5-
Hyd oxyme hyl u u al o e Acid–Base Bi unc ional MCM-41 Mesopo ous Silica unde Mild Aqueous
Condi ions. Ene gy & Fuels 2023, 37 (21), 16639-16647. DOI: 10.1021/acs.ene gy uels.3c02878.
[2] Jiang, Z.; Zeng, Y.; Hu, D.; Guo, R.; Yan, K.; Luque, R. Chemical ans o ma ions o 5-
hyd oxyme hyl u u al in o highly added alue p oduc s: p esen and u u e. G een Chemis y 2023, 25
(3), 871-892.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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Hyd odeoxygena ion o guaiacol o e Ni/Al2O3 and Cu/Al2O3
ca alys s: s udies on he e ec o me al si es
Snehasis Du a1*, J. Aub ech 1, K. Ka ásko á2, K. Pacul o á2 and D. Kubička1,3
1 Depa men o Sus ainable Fuels and G een Chemis y, UCT P ague, Czech Republic
2 Ins i u e o En i onmen al Technology, VSB-TUO, Os a a, Czech Republic
3 Technopa k K alupy, K alupy nad Vl a ou, Czech Republic
* du as@ sch .cz
Phenolic compounds de i ed om lignin-depolyme iza ion may be alo ised o aluable chemicals and
bio uels h ough hyd odeoxygena ion (HDO), i.e., emo ing oxygen om he eeds ock using hyd ogen.
This s udy in es iga es he e ec o me allic si es in Ni/Al2O3 on he hyd ogena ion and deoxygena ion
eac ions o guaiacol, a molecule de i ed om lignin. He e, we ha e seen ha wi h he inc ease in
me al-loading om 1 o14% Ni in he ca alys , he numbe o me allic si es (m2 Ni/g ca alys ) inc eases,
wi hou al e ing he size o he Ni c ys alli es. Besides, as he me al-loading was inc eased, he numbe
o acidic si es p o ided by he Al2O3 suppo dec eased. This esul ed in he inc ease in he a e o
a oma ic- ing hyd ogena ion o guaiacol wi h he inc ease in Ni loading om 1 o10 w .% Ni, ollowed
by a dec ease o 10-14 w % Ni/Al2O3 [2]. P e iously we ha e shown ha a oma ic ing hyd ogena ion is
ollowed by deoxygena ion eac ions [1]. Consequen ly, he a e o he deoxygena ion showed simila
end wi h he a ia ion in Ni loading.
Apa om emo al o oxygen, i is impo an o p e en he loss o ca bon om he eeds ock du ing
HDO. This was achie ed by ans e ing he me hyl g oups p esen in he me hoxy g oup a ached o
he a oma ic ing o guaiacol. Deme hyla ion (b eakage o O-CH3 bond), ollowed by me hyla ion o he
a oma ic ing occu ed du ing adso p ion o phenolic molecules o e he acidic si es o Al2O3 [1]. I was
obse ed as only a mino eac ion o guaiacol HDO o e Ni/Al2O3. Howe e , he e we show ha he
(de)me hyla ion eac ions may be ca ied ou selec i ely o e Cu/Al2O3 ca alys s. We ha e achie ed
abou 65 % mola con e sion o guaiacol selec i ely owa ds he o ma ion o ca echol, phenol,
me hyla ed ca echols-phenols, and small quan i ies o me hyl benzenes (like oluene, xylene e c).
S udying a ious me al loadings on Cu/Al2O3 ca alys s, e ealed ha Cu si es p o ide ac i e si es o
guaiacol (de)me hyla ion eac ions in addi ion o lowe ing coke deposi ion.
Re e ences
[1] Du a e al, J. Ca al., 435 (2024) 115553
[2] Du a e al., Ca alysis Today, 2025. 459: p. 115404
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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F om Blue o Whi e: Elec ospun Fibe s o High-Speed
Visible-Ligh Communica ion
Ma ha y a Hancha o a1, *, Alina Szukalska1, Do o a Zając1, Lech Szni ko1 and Joanna Cabaj1
1 So Ma e Op ics G oup, Facul y o Chemis y, W ocław Uni e si y o Science and Technology, wyb.
Wyspiańskiego 27, 50-370 W ocław, Poland
* ma ha y a.hancha o [email p o ec ed]
Ligh ideli y (Li-Fi) is an eme ging pho onic communica ion echnology ha enables da a ansmission
h ough isible ligh , o e ing enhanced secu i y, high da a densi y, and immuni y o elec omagne ic
in e e ence [1]. Howe e , i s p ac ical implemen a ion limi ed by he slow esponse o con en ional
ma e ials used in whi e LEDs, ypically based on a e-ea h phospho s. The mic osecond-scale
luo escence decay cha ac e is ic o hese ma e ials signi ican ly es ic s modula ion speed and,
consequen ly, he da a ansmission a es equi ed o nex -gene a ion op ical communica ion [2].
To add ess hese limi a ions, we de eloped an o ganic luminescen pla o m based on elec ospun
mic o ibe s o blue-emi ing 5-(2-e hylhexyl)-1,3-di( hiophen-2-yl)-4H- hieno[3,4-c]py ole-
4,6(5H)dione (TAT). TAT exhibi s an ul a as luo escence decay o app oxima ely 0.64 ns, con i ming
i s po en ial o high-speed Li-Fi modula ion. The elec ospinning p ocess enables he ab ica ion o
uni o m, lexible ibe s combining scalabili y wi h excellen mechanical and op ical s abili y.
The emission p ope ies o TAT can be p ecisely uned h ough elec ochemical modi ica ion o he
molecula s uc u e (E-TAT), esul ing in a blue- o-nea -whi e spec al shi and demons a ing he
sys em’s adap abili y o p ac ical ligh ing and op ical communica ion applica ions. Fu he mo e, he
inco po a ion o DCM dye (4-(dicyanome hylene)-2-me hyl-6-(4-(dime hylamino)s y yl)-4H-py an) in o
he E-TAT ma ix enables addi ional emission con ol owa d wa m whi e ligh , expanding he
ch oma ic e sa ili y o he ma e ial sys em.
The combina ion o molecula design, ul a as emission kine ics, and s uc u al con ollabili y
posi ions elec ospun TAT-based ibe s as a new class o o ganic ma e ials b idging he gap be ween
solid-s a e ligh ing and op ical da a ansmission echnologies, suppo ing he de elopmen o
sus ainable, high-pe o mance Li-Fi-compa ible ligh ing sys ems.
This esea ch was inancially suppo ed by he Na ional Science Cen e Poland, unde he OPUS21 g an
numbe 2021/41/B/ST5/01797.
Re e ences
[1] Li G, Tseng MC, Chen Y, Yeung FSY, He H, Cheng Y, e al. Colo -con e sion displays: cu en s a us and
u u e ou look. Ligh : Science & Applica ions 2024 13:1 2024;13:1–21. h ps://doi.o g/10.1038/s41377-
024-01618-8.
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[2] Reineke S, Thomschke M, Lüssem B, Leo K. Whi e o ganic ligh -emi ing diodes: S a us and
pe spec i e. Re Mod Phys 2013;85:1245–93. h ps://doi.o g/10.1103/Re ModPhys.85.1245.

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E ec s o acid ca alys on he nanos uc u e o nickel
sul ide hin ilms p epa ed by spin coa ing me hod
Abdelghani Lakel1,* and Randa Sla nia1
1 Labo a o y o Me allic and Semiconduc ing Ma e ials, Uni e si y o Bisk a, BP 145 RP, 07000 Bisk a, Alge ia
* a.lakel@uni -bisk a.dz
In his wo k, we epo o he i s ime he e ec o acidic medium on he s uc u al, mo phological,
composi ional, opog aphical and elec ical p ope ies o nickel sul ide hin ilms (NiS2). NiS2 hin ilms
we e deposi ed on a glass subs a e by he spin coa ing me hod. The syn hesized samples we e
cha ac e ized using Fou ie ans o m in a ed (FTIR), X- ay di ac ion (XRD), scanning elec onic
mic oscopy (SEM), ene gy-dispe si e X- ay (EDX) spec a, ou -poin p obe measu emen and a omic
o ce mic oscopy (AFM). The p esence o he ele an chemical bonds Ni–S–Ni, Ni–S and S–S we e
asce ained h ough FT-IR spec oscopy. XRD analysis e ealed a nanos uc u ed cubic phase o he
g own (NiS2) nanos uc u e, whe e he c ys alli e size was in he ange 7−10 nm. SEM e ealed ha he
sample wi hou a ca alys exhibi ed smalle po e sizes and a dense mo phology wi h sphe ical g ains.
EDX analysis con i ms he p esence o all elemen s o ming NiS2. The NiS2 hin ilm wi h ace ic acid was
ound o ha e he smalles shee esis ance o 1.23×102 Ω/□. A omic o ce mic oscopy analysis was used
o con i m sphe ical su ace mo phology and cu en anspo p ope ies. (TUNA mode) p o ides
in o ma ion on he elec ical conduc i i y o NiS2 hin ilms oge he wi h i s sphe ical mo phology in
he nm ange. The cu en - ol age (I–V) cu es show ohmic beha io indica ing high conduc i i y
sp ead o e he su ace o he samples. This wo k, by in es iga ing he connec ion be ween he
elec ical and nanos uc u al cha ac e is ics o NiS2 hin ilms, will pa e he way o u u e de ice
applica ions.
1. Syn hesis o hin ilms
To syn hesize NiS2 hin ilms, nickel ni a e hexahyd a e (Ni(NO3)2.6H2O) and hiou ea (CS(NH2)2) we e
used as sou ces o Ni and S wi h 25% and 75% mola a io, espec i ely [1:3]. 0.2 mol (0.5816 g) o (Ni
(NO3)2.6H2O) was dissol ed in 10 ml me hanol (CH3OH) and e hylene glycol mono me hyl e he
(C3H8O2) was added (1ml) o s abilize he solu ion iscosi y on he glass subs a es. A e mixing o 15
minu es by s i ing a 50°C, 0.6 mol (0.4567 g) (CS(NH2)2) was added o he mix u e. Th ee di e en
solu ions we e p epa ed, he ea e named S1, S2 and S3. S1 emains p is ine (wi hou any addi ion),
while a ew d ops o ace ic acid (CH3CO2H) and hyd ochlo ic acid (HCl) we e added o S2 and S3,
espec i ely. These acids we e used as ca alys s o enhance he dissolu ion o (Ni(NO3)2.6H2O) and
(CS(NH2)2) in he sol en . S2 and S3 we e s i ed by a magne ic s i e a 50° C o 2 hou s. The sys em
e en ually o med a g een, anspa en solu ion and we e hen aged o 24 hou s. Be o e each
deposi ion, he subs a es (measu ing 25 mm × 25.4 mm × 1.2 mm) we e ho oughly cleaned mul iple
imes using ace one, e hanol, and dis illed wa e , ollowed by ai d ying. The p ecu so solu ion was
hen spin-coa ed on a well-cleaned glass subs a e a a speed o 4000 pm o 30 seconds. A e each
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
87
coa ing, he samples a e annealed a 200 °C o 10 minu es. The subs a e was hen le o cool o 4
minu es a oom empe a u e be o e subsequen deposi ion. This p ocess was epea ed o ob ain 8
laye s be o e annealing a 300 °C o 2h.
2. Cha ac e iza ion me hods
A (ESEM) ype The mo Fishe Scien i ic P isma E, wo king a 20 KV and an ene gy dispe si e X-Ray
spec ome e (EDAX) we e used o mic os uc u al in es iga ions and mic o-elemen al analysis
espec i ely. The s uc u al in es iga ion and phases iden i ica ion we e ca ied using a B uke D8
Ad ance Di ac ome e wi h a g azing incidence di ac ion (GIXRD con igu a ion) equipped wi h CuKα
adia ion sou ce in he wo- he a ange 10 - 60°. A ou -poin p obe, ype CPS PROBE STATION/Keysigh
B1500A semiconduc o pa ame e analyze , was used o measu e he elec ical esis i i y a oom
empe a u e. The ib a ional bands o he s a ing solu ions we e in es iga ed by using Fou ie
ans o m in a ed spec oscopy wi h an ATR accesso y ype ZnSe diamond (model Agilen Ca y 630
spec ome e ) o e a wa enumbe ange o 370–4000 cm-1. The opology and conduc i i y o he
syn hesized NiS2 nanos uc u es we e s udied using a omic o ce mic oscopy (B uke dimension icon
wi h scan asys ) in apping mode/AC mode and apping equency 300 kHz. The p epa a ion s eps o
he sol-gel spin coa ed NiS2 hin ilm a e schema ized in Fig.1.
Figu e 1: Schema ic p esen a ion o he expe imen al p ocedu e o sol-gel spin coa ing
Re e ences
[1] Wo ku MY. Recen Ad ances in Ene gy S o age Sys ems o Renewable Sou ce G id In eg a ion: A
Comp ehensi e Re iew. Sus ainabili y 2022;14:5985. DOI: 10.3390/su14105985.
[2] Wan ala K, Suwanna uang T, Palale d J, Chi awa kul P, Chanlek N, Wannapaiboon S, e al. In luence
o in-si u and ex-si u Cu-Fe doping in K-OMS-2 ca alys s on dye deg ada ion ia Fen on-like eac ion
wi h ocus on ca aly ic p ope ies and pe o mances. Su aces and In e aces 2021;23:101030. DOI:
10.1016/j.su in.2021.101030.
[3] Wang T, Chen HC, Yu F, Zhao XS, Wang H. Boos ing he cycling s abili y o ansi ion me al
compounds-based supe capaci o s. Ene gy S o age Ma e ials 2019;16:545–73. DOI:
10.1016/j.ensm.2018.09.007.
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Leaching ea men o biomass o bio uel p oduc ion wi h
b ewe y was ewa e
Lydia Mawa Ningsih1, Musa Bappah1, Nils Haneklaus2 Hynek Roubik1,* and Ta iana Alexiou
I ano a1
1 Depa men o Sus ainable Technologies, Facul y o T opical Ag iSciences, Czech Uni e si y o Li e Sciences
P ague, Kamýcká 129, 165 00 P ague, Czechia
2 Td-Lab Sus ainable Mine al Resou ces, Uni e si y o Con inuing Educa ion K ems, D .-Ka l-Do ek-S aße 30,
3500, K ems an de Donau, Aus ia
* oubik@ z.czu.cz
This s udy e alua es he e ec i eness o b ewe y was ewa e as a biosol en o mine al leaching om
biomass using a soaking- ime app oach. The esul s show ha apple b anches soaking o 90 minu es
educed ash con en om 7.70% o 6.98%, wi h he highes calo i ic alue 19.11 MJ/kg obse ed a 120
minu es. Fu he mo e, leaching e ec i ely educed he ino ganic con en in apple b anches, wi h he
lowes Si (120 ppm) and Fe (199.67 ppm) obse ed a 90 minu es. In con as , he minimum P (1808.33
ppm) and K (34,254.33 ppm) we e eached a 60 minu es o soaking ime. Thus, hese indings sugges
ha b ewe y was ewa e se es as an e icien , cos -e ec i e, and en i onmen ally iendly leaching
agen , capable o imp o ing biomass quali y o bio uel p oduc ion.
Biomass o en con ains high le els o ash, alkali, and alkaline ea h me als, which can lead o slagging,
ouling, ash deposi s, and co osion du ing combus ion and gasi ica ion p ocesses [1]. The e o e,
leaching ea men is equi ed o lowe he ino ganic con en and enhance he quali y o biomass as a
bio uel eeds ock. This p ocess o e s se e al bene i s o solid bio uels, including educing alkali and
alkaline ea h con en , lowe ing ash con en , and deposi ion on boile su aces, and p e en ing
slagging and ouling [2]. The leaching ea men used in his s udy is he soaking me hod by using
b ewe y was ewa e as a biosol en o imp o e he quali y o apple b anches as a biosolid uel aw
ma e ial.
B ewe y was ewa e was collec ed om he ac o y o he Technic acul y a he Czech Uni e si y o Li e
Science P aha. Fi s , he apple b anches we e cu in o 4.4 cm pieces o inc ease he su ace a ea and
acili a e soaking. The biomass was placed in a con aine wi h b ewe y was ewa e a a solid- o-liquid
a io o 1:10 (w/ ) a oom empe a u e. Time obse a ion o soaking is 0, 5, 15, 30, 60, 90, and 120
minu es. Then, biomass is d ied a 105°C o e nigh and s o ed in a desicca o o abou 15 minu es.
The highes ash con en (9.43%) was obse ed a a soaking ime o 5 minu es, while he lowes is 6.98%
occu ed a 90 minu es (Table 1). The ele a ed ash con en obse ed a e 5 minu es o soaking could
be a ibu ed o incomple e mine al leaching, as he limi ed soaking du a ion cons ains he di usion
o soluble mine als in o he liquid phase, esul ing in pa ial emo al o o ganic ma e [3]. The
inc eased ash con en in he apple b anch likely esul s om e ilize applica ion, which en iches he
biomass wi h po assium and silica, a key con ibu ion o ash o ma ion [4]. Leaching ea men
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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inc eased he calo i ic alue o apple b anches, wi h he highes HCV 19.11 MJ/kg a soaking ime 120
minu es, and he lowes is 18.57 MJ/kg a 5 minu es soaking ime (Table 1). The leaching ea men is
no only e ec i e in dec easing ash con en in apple b anches, bu also e ec i ely educes he ino ganic
con en o ash o med.
Table 1. ash con en and calo i ic alue in apple b anches a e leaching ea men
Minu es
Ash con en (%)
High Calo i ic alue (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. Ino ganic con en in apple b anches a e leaching ea men
Elemen
Soaking ime (minu es)
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 ea men wi h b ewe y was ewa e signi ican ly educes he main elemen al componen s o
ash. The con en o wa e -insoluble, acid-soluble ino ganic ma e ials is in luenced by bo h soaking
du a ion and biomass ype [5]. The esul o his s udy e ec i ely lowe ed ash and elemen al con en
while boos ing he calo i ic alue o biomass. The me hod is simple, eco- iendly, and uses eadily
a ailable ma e ials.
Re e ences
[1] Yu C, Thy P, Wang L, Ande son SN, Vande gheyns JS, Upadhyaya SK, e al. In l uence o leaching
p e ea men on uel p ope ies o biomass. J Fuel P ocess Technol. 2014;128:43–53.
[2] Tange P, Field JL, Jahn CE, De oo MW, Leach JE. Biomass Fo The mochemical Con e sion :
Ta ge s and Challenges. J F on Plan Sci. 2013;4(July):1–20.
[3] Hopkins EF, J.H. Gou ley. A S udy o he Ash Cons i uen s o Apple F ui s Du ing he G owing Season.
1933.
[4] Runge T, Wippe u h P, Zhang C. Imp o ing Biomass Combus ion Quali y Using a Liquid Ho Wa e
T ea men Imp o ing Biomass Combus ion Quali y Using a Liquid Ho Wa e T ea men . J Bio uels.
2014;7269.
[5] Liaw SB, Wu H. Leaching Cha ac e is ics o O ganic and Ino ganic Ma e om Biomass by Wa e :
Di e ences Be ween Ba ch and Semi-Con inuous Ope a ions. J Ind Eng Chem Res. 2013;52(11):4280–9.
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The Impo ance o Inco po a ing Ad anced Fo ecas ing
Tools in Budge Planning and S a egic Decision Making
Ba łomiej Gawęda1, *, Edy a Kucha ska1, Ka a zyna G oble -Dębska1 and Ra ał Mula czyk1
2 Depa men o Au oma ics and Robo ics, Facul y o Elec ical Enginee ing, Au oma ics, Compu e Science and
Biomedical Enginee ing, AGH Uni e si y o K akow, al. Adama Mickiewicza 30, 30-059, K akow, Poland
* [email p o ec ed]
Accu a e o ecas ing is impo an o e ec i e budge planning [1] and s a egic decision making.
Howe e , he inc easing dynamics o economic en i onmen s, global supply chain dis up ions, and he
na u e o consume beha io ha e signi ican ly challenged adi ional o ecas ing me hods. Classical
app oaches, such as linea end analysis o simple eg ession, o en ail o cap u e nonlinea
dependencies, seasonal a ia ions, and complex in e ac ions among economic a iables. In his
con ex , he in eg a ion o ad anced o ecas ing ools is becoming an essen ial componen in planning.
My s udy explo es he ole and compa a i e ad an ages o such echniques, ocusing on g adien
boos ing algo i hms (XGBoos ) [2], ecu en neu al ne wo ks (LSTM) [3] and N-BEATS [4] as
ins umen s o enhance he p ecision and adap abili y o o ecas ing p ocesses wi hin budge a y
amewo ks.
Machine lea ning–based echniques, such as N-BEATS, add ess hese limi a ions by le e aging
ensemble lea ning and nonlinea ea u e in e ac ions. Thei abili y o in eg a e p edic o s like
mac oeconomic indica o s, ope a ional me ics o o he ex e nal ac o s makes hem powe ul ools
o cons uc ing dynamic, da a-d i en o ecas ing pipelines. My s udies ha e shown ha men ioned
models can ou pe o m adi ional s a is ical models in o ecas ing sales o cash lows when ained on
high-dimensional da ase s. Howe e , hei lack o anspa ency and he isk o o e i ing necessi a e
ca e ul model uning and explainabili y-o ien ed alida ion, especially in co po a e se ings whe e
decision accoun abili y is e y impo an .
Despi e he inc easing digi aliza ion o inancial managemen , mos En e p ise Resou ce Planning
(ERP) sys ems s ill lack embedded ad anced o ecas ing capabili ies. Thei buil -in p edic i e modules
a e o en limi ed o basic ex apola ion o end analysis, insu icien o cap u ing complex, nonlinea ,
o high- equency dynamics o mode n business en i onmen s. As a esul , o ganiza ions inc easingly
ely on ex e nal Business In elligence (BI) pla o ms and cus om analy ical wo k lows o ex end ERP
unc ionali y. By in eg a ing independen o ecas ing me hods and simula ion models de eloped in
ools such as Py hon o o he p og amming languages, companies can o e come hese limi a ions,
enabling mo e lexible, da a-d i en budge planning and scena io analysis.

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Figu e 1. Flow o da a and in o ma ion o budge planning p ocess aided wi h ad anced o ecas ing
The p ac ical implica ions o adop ing hese ad anced o ecas ing ools ex end beyond accu acy
imp o emen . In eg a ing p edic i e analy ics in o he budge ing cycle suppo s p oac i e a he han
eac i e managemen , enabling decision make s o simula e al e na i e scena ios and assess he
inancial impac o s a egic ini ia i es unde a ying assump ions. I is impo an o no e ha ad anced
simula ions should include no only changes in nume ical alues bu also shi s in en i onmen al
ac o s by inco po a ing addi ional ypes o a iables, such as sales, p omo ional e en s, o public
holidays. This mul idimensional app oach p o ides a mo e ealis ic ep esen a ion o ma ke dynamics
and ope a ional in e dependencies. Consequen ly, he capabili y o de ec eme ging ends and
anomalies ea ly allows o ganiza ions o adjus hei s a egies in a imely manne , mi iga ing isks and
making use o new oppo uni ies.
Re e ences
[1] Bukh, P. N., Ringgaa d, A., & Sandalgaa d, N. (2024). Mo ing beyond Beyond Budge ing: A Case S udy
o he Dynamic In e ela ionships be ween Budge s and Fo ecas s. Eu opean Accoun ing Re iew, 34(3),
1221–1247. DOI: 10.1080/09638180.2024.2362681
[2] Chen, T., & Gues in, C. (2016). XGBoos : A Scalable T ee Boos ing Sys em. P oceedings o he 22nd
ACM SIGKDD In e na ional Con e ence on Knowledge Disco e y and Da a Mining. DOI:
10.1145/2939672.2939785
[3] Kong, Y., Wang, Z., Nie, Y., Zhou, T., Zoh en, S., Liang, Y., Sun, P., & Wen, Q. (2024). Unlocking he
Powe o LSTM o Long Te m Time Se ies Fo ecas ing. AAAI Con e ence on A i icial In elligence. DOI:
10.48550/a Xi .2408.10006
[4] O eshkin, B.N., Ca po , D., Chapados, N., & Bengio, Y. (2019). N-BEATS: Neu al basis expansion
analysis o in e p e able ime se ies o ecas ing. A Xi , abs/1905.10437.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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Raman in Focus:
Ensu ing Quali y o Reliable Machine Lea ning
Daniela Jans o á1,*, Jakub Tomeš1, Ma yáš Ga nol2, Ve onika Spišská3,
Jan Vališ2 and Jan Ma eš1
1 Depa men o Ma hema ics, In o ma ics and Cybe ne ics, Facul y o Chemical Enginee ing, Uni e si y o
Chemis y and Technology P ague, Technická 5, 166 28 P ague, Czechia
2 Depa men o Analy ical Chemis y, Facul y o Chemical Enginee ing, Uni e si y o Chemis y and Technology
P ague, Technická 5, 166 28 P ague, Czechia
3 Depa men o Physiology, Facul y o Science, Cha les Uni e si y, Viničná 7, 128 00 P ague 2, Czechia
* Daniela.Jans o a@ sch .cz
Raman spec oscopy has long been ecognized o i s po en ial o p o ide non-des uc i e biochemical
cha ac e iza ion o biological issues. Howe e , p ac ical applica ion o issue classi ica ion is limi ed
by he complexi y o spec al da a and in insic a iabili y o biological samples, which make manual o
simple analy ical assessmen un eliable. Accu a e disc imina ion be ween issue ypes, such as umou
e sus heal hy issue, equi es ad anced da a analysis me hods. Machine lea ning, pa icula ly he
de elopmen o neu al ne wo k classi ie s o e ecen decades, has p og essi ely enabled au oma ed
analysis, classi ica ion, and ea u e ex ac ion om Raman spec a, acili a ing mo e consis en and
scalable wo k lows [1,2].
A majo limi a ion in applying hese me hods is he sca ci y o la ge, high-quali y spec al da ase s. To
add ess his, we ini ia ed a p ojec aimed a collec ing a comp ehensi e Raman spec al da ase o
Wis a a issues, including bo h umou and heal hy hymus samples. While some sou ces o spec al
a iabili y can be mi iga ed h ough p ep ocessing, such as baseline co ec ion and no maliza ion,
many a e ac (a ising om luo escence backg ound, mic oc acks in c yosec ions, o une en
illumina ion) o cu a e he da ase and e ain only high-quali y spec a p io o model aining (Figu e
3).
The p oposed spec al quali y selec o employs a wo-s ep hyb id il e ing s a egy o iden i y and
exclude low-quali y spec a while p ese ing meaning ul biological a iabili y. In he i s s ep, ule-
based h eshold il e ing applies physically in e p e able limi s o key spec al pa ame e s, including
minimum no malized in ensi y, signal- o-noise a io (SNR), numbe o de ec able peaks, baseline slope
and cu a u e, and ela i e luo escence con ibu ion. Each pa ame e is scaled and combined in o a
composi e quali y sco e, enabling quan i a i e anking o spec a and sys ema ic selec ion o high-
quali y da a. This app oach allows lexible uning o h esholds and pa ame e weigh s o di e en
issue ypes o expe imen al se ups and p o ides in e p e able, physics-in o med guidance o da ase
cu a ion. The second s ep le e ages machine-lea ning-based il e ing, ia unsupe ised ou lie
de ec ion using Isola ion Fo es and ela ed algo i hms iden i ie spec a ha de ia e om ypical
pa e ns wi hou equi ing labelled da a, o e ing an adap i e, da a-d i en complemen o he ule-
based h esholds. Bo h app oaches we e e alua ed using s a is ical me ics including SNR
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
99
dis ibu ions, peak coun s, baseline a iabili y, and luo escence con en , as well as isualiza ion in
educed dimensionali y spaces o assess spec al di e si y. The hyb id app oach achie es a obus
balance be ween in e p e abili y, adap abili y, and scalabili y, minimizing he inclusion o a e ac ual
spec a while e aining biologically meaning ul a iabili y. The wo k low, implemen ed en i ely in
Py hon, was applied o hund eds o spec a collec ed om 60 µm- hick Wis a a issue c yosec ions.
Da a analysis ocused on e alua ing spec al quali y dis ibu ions, a iabili y ac oss issue ypes, and
he impac o il e ing on downs eam classi ica ion asks.
This wo k ep esen s an impo an s ep owa d building a la ge-scale, high-in eg i y Raman spec al
da ase , acili a ing he de elopmen o gene alizable deep lea ning models and enabling ans e
lea ning ac oss issue ypes. By in eg a ing h esholds wi h mode n unsupe ised machine lea ning,
his me hodology es ablishes a obus , ep oducible s anda d o Raman spec al da ase cu a ion,
suppo ing he b oade adop ion o AI-d i en analy ical wo k lows in biomedical spec oscopy and
o he spec oscopic modali ies acing simila da a quali y challenges.
Figu e 2: G aphical abs ac o he p oposed hyb id spec al quali y selec ion wo k low
Re e ences
[1] Vališ, J.; Fousko á, M.; Jans o á, D.; Haba o á, L.; Pe ýl, J.; Pe uželka, L.; Syny sya, A.; Se nička,
V. Au oma ed classi ica ion pipeline o eal- ime in i o examina ion o colo ec al issue using Raman
spec oscopy. Spec ochimica Ac a Pa A: Molecula and Biomolecula Spec oscopy 2024, 313, 124152.
DOI:10.1016/j.saa.2024.124152.
[2] Jans o á, D.; Tomeš, J.; Vališ, J.; Syny sya, A.; Ko áčo á, Z.; Pe ýl, J.; Se nička, V.; Ma eš, J. Machine
lea ning pipeline wi h cus om g id sea ch o colo ec al Raman spec oscopy da a. Spec ochimica Ac a
Pa A: Molecula and Biomolecula Spec oscopy 2026, 345, 126749. DOI: 10.1016/j.saa.2025.126749.
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Imp o ing he P ocess o Model Disco e y in Spa se
Iden i ica ion o Nonlinea Dynamics
Ma in Jež1,* and Ja omí Kukal1,2
1 Depa men o Ma hema ics, In o ma ics and Cybe ne ics, Facul y o Chemical Enginee ing, Uni e si y o
Chemis y and Technology, P ague, Technická 5, 166 28 P ague, Czechia
2 Depa men o So wa e Enginee ing, Facul y o Nuclea Sciences and Physical Enginee ing, Czech Technical
Uni e si y in P ague, Břeho á 7, 115 19 P ague, Czechia
* jezm@ sch .cz
In eal dynamical sys em modeling, he goal is ypically o cons uc a ma hema ical model ha
cap u es he s uc u e and beha io o he sys em unde s udy. Recen ad ances in sys em
iden i ica ion ocus on da a-d i en me hods whe e bo h he model s uc u e and i s pa ame e s a e
in e ed di ec ly om expe imen al da a. C ea ing accu a e ma hema ical models is o en a ade-o
be ween p edic i e pe o mance and in e p e abili y.
The Spa se Iden i ica ion o Nonlinea Dynamics (SINDy) amewo k [1] add esses his challenge by
cons uc ing concise and in e p e able models. I does so by es ima ing de i a i es o he s a e
a iables om ime se ies measu emen s and hen pe o ming spa se eg ession agains a lib a y o
possible nonlinea e ms. The esul ing model p o ides a compac ep esen a ion o he unde lying
dynamics and has been success ully applied in a ious a eas including, bu no limi ed o, chemical and
biochemical eac ion dynamics. I has he po en ial o disco e eac ion mechanisms pu ely om
expe imen al da a [2].
In his wo k, we ocus on de eloping a new spa se eg ession echnique es ed on he iden i ica ion o
nonlinea disc e e chao ic dynamical sys ems. Ou aim is o imp o e obus ness o noise wi h espec
o accu a e p edic ion o he model s uc u e. Ou app oach combines i e a i e h esholding wi h
penalized eg ession and in oduces a heu is ic o coe icien h eshold selec ion.
The algo i hm begins by i ing a eg ession model wi h a modi ied LASSO penal y. The na u e o he
modi ica ion is such ha coe icien magni ude penal y is smoo h, which allows he calcula ion o
coe icien co a iance using he sandwich o mula based on he Hessian o he c i e ion unc ion. The
penaliza ion being included esul s in la ge co a iance es ima e and hus lowe s he h eshold o e ms
o be disca ded. This app oach combines he a iable selec ion powe s o LASSO wi h sequen ial
ea u e selec ion and has he po en ial o imp o e he disco e y a e o he co ec model s uc u e.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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Re e ences
[1] B un on, S. L.; P oc o , J. L.; Ku z, J. N. Disco e ing Go e ning Equa ions om Da a by Spa se
Iden i ica ion o Nonlinea Dynamical Sys ems. P oceedings o he Na ional Academy o Sciences 2016,
113 (15), 3932–3937. DOI: 10.1073/pnas.1517384113.
[2] Ho mann, M.; F öhne , C.; Noé, F. Reac i e SINDy: Disco e ing Go e ning Reac ions om
Concen a ion Da a. J Chem Phys 2019, 150 (2), 025101. DOI: 10.1063/1.5066099.

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Voice Pa hology De ec ion: F om Da ase o Pa ien s
Tomáš Ji sa1,*, Jakub Seine 1, Jakub S einbach1 and Jan V ba1
1 Depa men o Ma hema ics, In o ma ics and Cybe ne ics, Facul y o Chemical Enginee ing, Uni e si y o
Chemis y and Technology P ague, Technická 5, 166 28 P ague, Czechia
* omas.ji sa@ sch .cz
Voice and speech p oduc ion a ise om a complex coo dina ion o espi a o y, phona o y, and
a icula o y mechanisms. Dis up ions in hese p ocesses o en indica e unde lying neu ological o
s uc u al pa hologies. Au oma ed analysis o pa hological speech has he e o e become an
inc easingly impo an esea ch a ea, d i en by ad ances in signal p ocessing and machine lea ning.
The objec i e is o de elop objec i e and ep oducible ools o suppo clinical assessmen and ea ly
diagnosis o oice and speech diso de s.
Mos esea ch in Voice Pa hology De ec ion (VPD) has ocused on bina y classi ica ion asks using public
da ase s such as he Saa b ücken Voice Da abase (SVD). While such s udies acili a e benchma king,
hey o e only a limi ed iew o model beha io . Pe o mance di e ences ac oss subg oups—de ined
by pa hology ype, age, o sex—a e a ely analyzed, despi e hei po en ial o e eal sys ema ic biases
and p o ide aluable diagnos ic insigh .
In his wo k, we e isi and ex end ou p e ious analyses o in es iga e hese hidden e ec s. By
examining classi ie pe o mance ac oss speake g oups and pa hology ca ego ies, we aim o iden i y
da ase -speci ic a i ac s and assess hei implica ions o building eliable and gene alizable VPD
sys ems.
Speci ically, we e alua e he pe o mance o commonly used machine lea ning classi ie s, including
Random Fo es , Suppo Vec o Machine, and k-Nea es Neighbo s, on he SVD da ase . This da abase
comp ises eco dings om mo e han 1,500 pa ien s co e ing app oxima ely 65 diagnos ic ca ego ies.
Howe e , like many medical da ase s, i is nei he ep esen a i e o he gene al popula ion no
balanced ac oss condi ions, which poses impo an challenges o ai and obus model e alua ion.
In o al, 3,600 well-pe o ming classi ie s we e e alua ed. The analysis showed ha mo e han 45% o
he eco dings we e co ec ly classi ied by all es ed models, and nea ly 75% could be eliably iden i ied
using a 90% majo i y- o e c i e ion. Con e sely, ewe han 4% o he eco dings we e consis en ly
misclassi ied, while app oxima ely 15% we e misclassi ied by he majo i y o classi ie s.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
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Modelling, Simula ion and Op imiza ion o Solid Rocke
Mo o
Hana Josí ko á1,*
1 Depa men o Ma hema ics, In o ma ics and Cybe ne ics, Facul y o Chemical Enginee ing, Uni e si y o
Chemis y and Technology P ague, Technická 5, 166 28 P ague, Czechia
* jos[email p o ec ed]
The de elopmen o solid ocke mo o s (SRMs) ep esen s a complex, i e a i e p ocess ha equi es a
balance be ween pe o mance, manu ac u abili y, and sa e y. T adi ional design elies hea ily on
expe imen al alida ion, making i cos ly and ime-consuming. Compu a ional modelling and
op imiza ion ha e he e o e become indispensable ools, o e ing p edic i e insigh s ha can
signi ican ly educe he numbe o physical p o o ypes equi ed.
This wo k in oduces a compu a ional amewo k (Fig. 1) o modelling, simula ing, and op imizing SRM
design pa ame e s. The amewo k in eg a es nume ical combus ion models, he mochemical
analysis, and e olu iona y op imiza ion algo i hms o gene a e e icien design candida es ha mee
de ined pe o mance a ge s. The sys em is in ended o se e as a semi-au oma ed design assis an
ha suppo s esea che s and enginee s in he ea ly s ages o SRM de elopmen .
A he co e o he p og am lies a one-dimensional in e nal ballis ics model desc ibing p essu e
e olu ion, mass low, and h us gene a ion as unc ions o p opellan bu n a e and geome y
eg ession. P opellan cha ac e is ics, including densi y and bu n a e coe icien s, a e inco po a ed
using expe imen ally alida ed da a. Nozzle pa ame e s a e modelled h ough isen opic low ela ions
and e iciency co ec ions based on empi ical coe icien s. The simula ion i e a i ely compu es he
chambe p essu e and h us o he mo o o e ime wi h high empo al esolu ion and in eg a es he
esul o ge impulse.
Fo op imiza ion, a gene ic algo i hm (GA) is implemen ed o explo e he design space de ined by
geome ic and ma e ial a iables, such as g ain con igu a ion, nozzle h oa diame e , and p opellan
composi ion. The objec i e unc ion minimizes de ia ion om a ge h us and bu n du a ion while
maximizing speci ic impulse and limi ing o al mass and p essu e. This mul i-objec i e op imiza ion
allows he sys em o p opose se e al easible con igu a ions anked by pe o mance and
manu ac u abili y.
The p og am was alida ed expe imen ally using a labo a o y-scale solid ocke mo o de eloped a
he Uni e si y o Chemis y and Technology P ague. The p o o ype mo o was designed acco ding o
pa ame e s ob ained om he op imiza ion module. A s a ic i ing es was pe o med on a ho izon al
h us s and equipped wi h a s ain-gauge-based load cell. The h us - ime cu e ob ained om he
measu emen was compa ed o he p edic ed ou pu . The esul ing da a demons a ed s ong
ag eemen wi hin 12% o he obse ed alues in bo h magni ude and empo al e olu ion o he h us ,
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
104
con i ming he model’s p edic i e capabili y and he op imiza ion ou ine’s e ec i eness in na owing
iable design solu ions.
In addi ion o p edic i e pe o mance, he ool’s modula s uc u e enables easy adap a ion o a ious
p opellan o mula ions and nozzle designs, allowing i o be applied o a b oad ange o SRM scales—
om labo a o y demons a o s o UAV boos e uni s. The amewo k also includes a da a expo and
isualiza ion module o pos -p ocessing and compa a i e analysis, acili a ing he in eg a ion o
expe imen al eedback o con inuous model e inemen .
O e all, he p esen ed app oach demons a es how he combina ion o nume ical modelling and
op imiza ion algo i hms can signi ican ly educe he design cycle o ocke mo o s. By eplacing a pa
o he adi ional ial-and-e o p ocess wi h simula ion-d i en decision-making, he sys em imp o es
sa e y, educes ma e ial cos s, and accele a es de elopmen . Fu u e wo k will ex end he p og am o
inco po a e ansien he mal and s uc u al analysis, enabling ully coupled he mo-mechanical
simula ions ha can p edic ma e ial s esses du ing combus ion and imp o e engine eliabili y.
Figu e 1: The design cycle. Schema ic o he p oposed p og am wo k low showing he design, expe imen al es ing and
subsequen da a-p ocessing loop o adjus ing simula ion pa ame e s
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
105
Assessing he eusabili y o mic ocen i ugal il e s in
se um analysis using FT-IR and machine lea ning
Vasilisa Kos omina1*, Jan Vališ2, Daniela Jans o á1, Jakub Tomeš1 and Jan Ma eš1
1 Depa men o Ma hema ics, In o ma ics and Cybe ne ics, Facul y o Chemical Enginee ing, Uni e si y o
Chemis y and Technology P ague, Technická 5, 166 28 P ague, Czechia
2 Depa men o Analy ical Chemis y, Facul y o Chemical Enginee ing, Uni e si y o Chemis y and Technology
P ague, Technická 5, 166 28 P ague, Czechia
* kos om @ sch .cz
Fou ie T ans o m In a ed spec oscopy (FT-IR) is a p omising me hod o human se um analysis, as i
equi es minimal sample p epa a ion. Howe e , high-molecula -weigh componen s con ained in
se um can dis o he spec al p o ile while con ibu ing li le o he diagnos ic capabili y. Single-use
mic ocen i ugal il e s a e commonly employed o emo e hese componen s. Fo economic and
en i onmen al easons, hese il e s a e o en eused, howe e , he e ha e been no s udies
in es iga ing whe he such euse is ac ually easible wi hou comp omising he analy ical quali y. Thus,
we ocused on analysing he eusabili y o hese il e s by means o FT-IR and machine lea ning (ML).
To begin wi h, we used wo se s o 100 kDa il e s epea edly – up o 4 imes – o p ocess a sample o
human pooled se um (Fig. 1). Each il a e was subsequen ly measu ed 9 imes using FT-IR
spec ome e s. The esul ing spec al da ase was p e-p ocessed by aligning spec a o a consis en
leng h and s anda dizing ea u es. Dimensionali y educ ion was pe o med using P incipal
Componen Analysis (PCA) o cap u e he mos impo an a ia ions in he spec a while educing
complexi y. Va ious machine lea ning algo i hms we e applied o analyse he spec a and model
pe o mance was isualized h ough alida ion esiduals plo o p edic ions (Fig. 2a) and ROC-AUC o
classi ica ions (Fig. 2b). The bes pe o ming model o he eg ession was Gaussian P ocess Reg ession
(RMSE = 0.18, MSE = 0.03), while Suppo Vec o Machine (SVM) achie ed he bes classi ica ion me ics
(Accu acy = 100%, P ecision = 100%, Weigh ed F1 Sco e = 100%). The esul s demons a ed ha he
ained models could eliably de e mine how many imes each il e had been used, indica ing
signi ican di e ences in he se um spec a.
The high deg ee o con idence in p edic ions by bo h he eg esso and he classi ie indica e ha
epea ed use o mic ocen i ugal il e s a ec s FT-IR spec a, sugges ing ha il e euse should be
a oided o main ain analy ical eliabili y.
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
112
Op imiza ion o Risk Managemen o Selec ed
In as uc u e Elemen s in Rela ion o Uncon en ional
Aspec s o Te o is A acks
Ondřej Vozňák1,*
1 Depa men o Sa e y Enginee ing, Facul y o Applied In o ma ics, Tomas Ba a Uni e si y in Zlín, Nad S áněmi
4511, Zlín, Czechia
* o_ oznak@u b.cz
The g owing complexi y o e o is h ea s equi es a sys ema ic app oach o he p o ec ion o c i ical
in as uc u e, especially in he con ex o uncon en ional a ack scena ios. This s udy aims o de elop
a me hodology o op imizing isk managemen o selec ed in as uc u e elemen s, wi h emphasis on
uncon en ional aspec s o e o ism such as cybe -a acks on con ol sys ems, chemical o biological
h ea s, and hyb id o mul i-domain ope a ions.
The esea ch design is based on a mul i-s ep analy ical amewo k. Fi s , in as uc u e elemen s a e
iden i ied and classi ied acco ding o hei c i icali y, ulne abili y, and po en ial cascading e ec s.
Second, scena io-based modelling is applied o simula e uncon en ional e o is a acks,
inco po a ing bo h physical and cybe dimensions as well as hei in e dependencies. Thi d,
quan i a i e isk assessmen echniques a e employed o e alua e he p obabili y, exposu e, and
impac o each scena io, including unce ain y and sensi i i y analyses. Finally, op imiza ion me hods
a e used o alloca e limi ed esou ces ( inancial, echnical, human) in a way ha minimizes eco e y
ime and maximizes o e all sys em esilience.
The expec ed con ibu ion o he s udy lies in p o iding decision-make s and in as uc u e manage s
wi h a s uc u ed ool o p io i izing p e en i e and p o ec i e measu es. The p oposed amewo k no
only add esses he limi a ions o adi ional isk managemen , which o en unde es ima es
uncon en ional h ea s [1], bu also enhances p epa edness and adap i e capaci y in he ace o
asymme ic ac ics. The indings a e ele an o na ional and egional secu i y policies, as well as o
in e na ional coope a ion in c i ical in as uc u e p o ec ion [2].
Re e ences
[1] Boin, A.; Rhina d, M. Managing C i ical In as uc u e: Resilience, Secu i y, and Go e nance in
Eu ope. Jou nal o Con ingencies and C isis Managemen 2008, 16 (1), 1–12. DOI: 10.1111/j.1468-
5973.2008.00529.x.
[2] Renie s, G.; Dullae , W.; Ale, B. Managing Domino E ec s in Chemical Indus y. Jou nal o Haza dous
Ma e ials 2009, 168 (1), 493–503. DOI: 10.1016/j.jhazma .2009.02.067.

The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
113
Lis o P esen e s
Abdelghani Lakel
0000-0001-5098-849X
Amin Baba
0000-0002-7640-3506
A ioko Rahael
0009-0007-7375-9535
Azi Shady
0009-0008-5207-7292
Ba Ib ahima
Ba ek Jiří
0000-0003-3366-7349
B o o á Nikola
0009-0009-4028-6393
Bříza Ladisla
0009-0000-4870-8022
Čund le Jan
0009-0007-5651-4800
Dubo ský Ma ek
0009-0000-3070-6440
Du a Snehasis
0000-0002-1038-5608
Fialo á Michelle
0009-0009-9392-8820
Flo eko á Jana
0000-0001-6178-3633
Gawęda Ba łomiej
0009-0005-3878-2313
G echman E geniya
0009-0008-6295-907X
Hancha o a Ma ha y a
0000-0002-2986-2347
H ubčík Lukáš
0009-0003-6258-2245
Hříbalo á Soňa
0000-0002-2000-1305
Chemišinco á Adéla
0009-0001-1364-8354
Jans o á Daniela
0000-0002-0300-3878
Jež Ma in
0009-0004-8618-8039
Ji sa Tomáš
0000-0001-5228-9596
Josí ko á Hana
0009-0005-1761-6818
Kos omina Vasilisa
0009-0007-5189-7961
Kowaliński Ad ian
0000-0002-0606-6129
Ku senka Ka sia yna
0000-0002-0423-7350
Lagu a Anna
0000-0002-0736-2923
The 2nd In e na ional Doc o al Con e ence on Ad ances in Chemis y
114
Mi hilesh Mi ali
Ndao Cheikh Oma
0009-0009-0250-7255
Nde i u Ke en
0009-0008-4440-1224
Ningsih Lydia Mawa
0000-0002-6629-8263
No ák Dominik
0009-0007-8465-7905
No áko á Nina
0000-0002-4622-6887
Ond a Daniel
Papa asileiou Anas asios
0000-0001-8988-3628
Puco ski S e lana
0009-0006-8807-7257
Saha Sha mis ha
0009-0000-0811-7738
Sap e A ha a
0009-0008-1197-2813
Seine Jakub
0009-0007-0899-5224
Se e Le do de Tejada Jo ge
0009-0006-6673-5116
Schneide Jose
0000-0003-4489-2293
Sku ko á Denisa
0009-0006-7016-8484
Slanino á Ka eřina
0000-0002-7557-5277
Socho Jakub
0000-0002-6637-9549
Sow Alioune
0009-0001-7257-683X
Še čík Ma in
0009-0007-2183-2673
Šmído á Anna
0009-0003-9401-4058
Špi álská Te eza
Tolochenko Dmi ii
0000-0001-9086-2189
Tomeš Jakub
0000-0002-1643-6250
Vond áček F an išek
Vozňák Ondřej
0009-0001-1817-4522
Walkowiak Zuzanna
0090-0001-2838-9797
Zd áhala Jiří
0000-0001-8558-4153