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Valorization of orange peels through the production of eco-friendly, highly effective adsorbents for herbicides based on one-step CO₂-activation under conventional/microwave heating
No full textThe archived data were gathered within the research project titled ‘Wpływ złożonej modyfikacji fizykochemicznej środowiska glebowego na mobilność metali, metaloidów i herbicydów - badania laboratoryjne’, eng. ‘The impact of complex physicochemical modification of the soil environment on the mobility of metals, metalloids and herbicides - laboratory tests’, financed by the National Science Centre, Poland as part of the project under the OPUS 21 call (project no. 2021/41/B/NZ9/03059).The primary objective of this study was to develop new activated carbons from orange wastes through one-step pyrolysis process coupled with direct CO₂ activation for the removal of herbicides and polymers from aqueous solutions. An attempt was made to valorize troublesome waste by transforming it into materials helpful in the remediation of water-soil environments. The study compared the adsorption capacity and physicochemical properties of carbonaceous materials produced using conventional and microwave-assisted processes, examined pollutant adsorption mechanisms, and evaluated pollutant binding strength in single and mixed systems. The study showed mechanisms by which pollutants were adsorbed onto the materials. Experimental data were fitted to numerous theoretical models. To determine the strength of herbicides binding, desorption measurements were conducted in three cycles. Additionally, the evaluation of the phytotoxicity towards cress (L. sativum) was made.The research was conducted in the period from 1st January 2024 till 9th May 2025 at the Institute of Agrophysics, Polish Academy of Sciences in Lublin (Poland) as well as Department of Applied Chemistry, Faculty of Chemistry, Adam Mickiewicz University in Poznań (Poland). The collection contains the results of studies on: (1) characteristics of orange peels wastes, as well as biochars and activated carbons obtained from them, (2) adsorption studies of herbicides: diuron and glyphosate (also in the mixed systems with copper, cadmium, arsenic and selenium), and polymers: bacterial exopolysaccharide (EPS), cationic polyacrylamide (CtPAM), and anionic polyacrylamide (AnPAM) on selected materials, including adsorption mechanisms of herbicides and polymers on the selected materials, (3) complexation studies of herbicides by polymers, (4) studies of herbicides desorption from the surface of the selected activated carbon with water or polymers washing solutions, and (5) evaluation of the ecotoxicity of the developed material and its effects on the growth of cress (L. sativum) in environments containing herbicides. The attached files have been compressed to *.zip format. The dataset consists of the following files:1) character.zip – raw data on the determination of textural parameters (nitrogen adsorption/desorption isotherm, specific surface area, porosity, pore size distribution), morphology, and chemical characterization (potentiometric titration (for surface charge density, and point of zero charge calculations), elemental composition, ash content, boehm titration, XPS spectrum, pH measurements) of precursors and materials obtained from them, and data from literature that were used in van Kravelen diagram preparation (.odt, .xlsx, .tiff, .txt).2) ads.zip – raw data on the measurements of adsorbed amounts of herbicides (diuron and glyphosate) and EPS, CtPAM, AnPAM polymers in various combinations, FTIR analysis of the material after adsorption of polymers or herbicides, as well as potentiometric titration of the material in presence of polymers (.xlsx).3) complex.zip – raw data on complexation of herbicides by polymers (.xlsx).4) des.zip – raw data of the desorption studies of herbicides from the material surface in the systems with or without polymers (.xlsx).5) cress.zip – raw photographs and root length data of cress (L. sativum) grown under different treatments (.jpg; .xlsx);6) readme.txt - contains explanations of the abbreviations used and descriptions of the measurement conditions.The data was compiled on the basis of laboratory tests.The results presented in file „character” were obtained using the following research equipment: nitrogen adsorption/desorption analyzer SI Quadrasorb (Quantachrome Instruments), scanning electron microscope (Phenom ProX, Pik Instruments), automatic titrator Titrino 702 SM (Metrohm), CHNS/O analyzer (2400 Series II CHNS/O Elemental Analyzer (Perkin Elemer), X-ray photoelectron spectroscopy (XPS) (UHV surface analysis system (SPECS)), CP-401 pH-meter (Elmetron) equipped with EPS-1 glass electrode.The results presented in file „ads” were obtained using the following research equipment: total organic carbon (TOC) analyzer (Multi N/C 2000, HT 1300, Analytik Jena), high performance liquid chromatography (HPLC, Dionex Ultimate 3000, Thermo Scientific), Specord 200 PLUS spectrophotometer (Analytik Jena), automatic titrator Titrino 702 SM (Metrohm), Fourier transform infrared spectrometer (FTIR) (Tensor27, Bruker Germany), with a linear baseline correction performed using OMNIC (v.8.2, Thermo Scientific).The results presented in file „complex” were obtained using the following research equipment: high performance liquid chromatography (HPLC, Dionex Ultimate 3000, Thermo Scientific), Specord 200 PLUS spectrophotometer (Analytik Jena).The results presented in file „des” were obtained using the following research equipment: an high performance liquid chromatography (HPLC, Dionex Ultimate 3000, Thermo Scientific), Specord 200 PLUS spectrophotometer (Analytik Jena).The results presented in file “cress” were obtained with smartphone camera and calliper rule.</p
Molecularly imprinted PNIPAM-based polymers towards gentamicin in aqueous polymerization
No full textThe collection contains data on the preparation of molecularly imprinted polymers with gentamicin imprint. The data concern the optimization of the composition of the polymerization mixture, the sorption values obtained on these materials. Their selectivity and performance in SPE columns depending on the applied solution temperature.</p
Theoretical 3D Fourier maps of electrostatic potential and electron density generated with TAAM structure factors for proteinase K
No full textThe dataset contains 3D Fourier maps of electrostatic potential and electron density for proteinase K generated with the transferable aspherical atom model (TAAM) using the UBDB/MATTS data bank, the associated structural model of proteinase K and structure factors files.For the technical details on the method to generate the Fourier maps of electrostatic potential and electron density and for the theoretical background on the method, see (Kulik et al., 2022).The Fourier maps were generated using the atomic coordinates and B-factors from the model of proteinase K structure from Parengyodontium album (PDB ID 5i9s (Hattne et al., 2016)). The LSDB program (Volkov et al., 2004) was used to automatically assign the UBDB2018 atom type parameters (Kumar et al., 2019) to all atoms. DiSCaMB library, available at http://4xeden.uw.edu.pl/software/ (Chodkiewicz et al., 2018), was used to calculate the structure factors for X-ray diffraction for the TAAM with UBDB2018 parameters at given resolution and then to convert them to the structure factors for electron diffraction using the Mott-Bethe formula. The 3D Fourier maps of electrostatic potential (eTAAM) and electron density (xTAAM) were generated using the WinXD2016 package (Volkov et al., 2016) XDFOUR module at resolutions from 1 Å to 4 Å every 1 Å, and with voxel size 0.3 Å. The maps were generated in two versions: with or without taking into account the thermal smearing effects (denoted as with B or without B, respectively). The same set of B-factors was applied at every resolution in the Fourier maps that include the thermal smearing effects. The 3D Fourier maps deposited here were trimmed with a 3 Å margin around the protein and were not scaled. The associated structural model of proteinase K contains hydrogen atoms and B-factors as used for all the calculations.The structure factors files feature seven columns. The first three columns correspond to the reflection indices up to 1 Å resolution. Next, there are two sets of Fourier coefficients. The first two coefficients correspond to the real and imaginary parts of the TAAM structure factors, respectively. Additionally, we provide the second set of coefficients that correspond to the real and imaginary parts of the IAM structure factors. The structure factors files make it possible to generate the 3D Fourier maps of electrostatic potential and electron density calculated with TAAM or IAM, with or without taking into account the thermal smearing effects (denoted as with B or without B, respectively) at any given resolution worse than or equal to 1 Å.References:Kulik, M., Chodkiewicz, M. L. & Dominiak, P. M. (2022). Acta Crystallographica Section D, 78(8), 1010–1020.Hattne, J., Shi, D., de la Cruz, M. J., Reyes, F. E. & Gonen, T. (2016). J Appl Crystallogr, 49(Pt 3), 1029–1034.Volkov, A., Li, X., Koritsanszky, T. & Coppens, P. (2004). J. Phys. Chem. A, 108, 4283–4300.Kumar, P., Gruza, B., Bojarowski, S. A. & Dominiak, P. M. (2019). Acta Crystallogr A Found Adv, 75(Pt 2), 398–408.Chodkiewicz, M. L., Migacz, S., Rudnicki, W., Makal, A., Kalinowski, J. A., Moriarty, N. W., Grosse-Kunstleve, R. W., Afonine, P. V., Adams, P. D. & Dominiak, P. M. (2018). J Appl Crystallogr, 51(Pt 1), 193–199.Volkov, A., Macchi, P., Farrugia, L. J., Gatti, C., Mallinson, P., Richter, T. & Koritsanszky, T., (2016). XD2016 - a computer program package for multipole refinement, topological analysis of charge densities and evaluation of intermolecular energies from experimental and theoretical structure factors.</p
Dataset from the physicochemical studies of 1,8-naphthal-phthalimide compounds
No full textThis dataset contains raw data of the physicochemical studies of 1,8-naphthal-phthalimide compounds. These data includes experimental data files (xlsx, xls, nox, csv, opj) of DSC and TGA thermal analysis, electrochemistry analysis, absorption, emission and IR spectra of 1,8-naphthal-phthalimide compounds (PNI-1-PNI-4 and ANI3 and ANI-4) prepared on Thermo Scientific Nicolet iS5 FT-IR Spectrometer (using Thermo Scientific OMNIC software), DSC 25 Discovery TA instruments (Trios software; DSC analysis), TA TGA55 apparatus TA instruments (Trios software; TGA analysis), Varian Cary Eclipse Spectrometer (using Cary WinFLR software; emission analysis), FLS 980 Photoluminescence Spectrometer Edinburgh Instruments (Avantes AvaSphere-80) (quantum yield analysis), Eco Chemie Autolab PGSTAT128n potentiostat (using NOVA 1.11 software; electrochemistry analysis), HITACHI U-2900 (UV-Solutions software; UV-Vis analysis), in the Institute of Chemistry, Faculty of Science and Technology, University of Silesia in Katowice, Poland and in the Centre for Polymer and Carbon Materials Polish Academy of Sciences in Zabrze, Poland.</p
Computational design of B,N-substituted graphene ribbons exhibiting quasi-degenerate S1 and T1 states and high oscillator strength
No full textEnergies and spectroscopic properties of BN-substituted graphene ribbons computed with the aid of the ADC(2) method</p
Dane opracowane w ramach realizacji działania badawczego pt. Opracowanie modelu kodu źródłowego wykonywanego w jednostkach HMI maszyn CNC – cykl wyjazdów badawczych, nr rejestracyjny 2024/08/X/ST6/00802
No full textZbiór danych badawczych związanych z budową modelu do wykrywania błędów oprogramowania sprzęgu HMI-CNC. Dane badawcze zebrane podczas wyjazdów badawczych do Czeskiego Uniwersytetu Przyrodniczego w Pradze. Archiwum zawiera dane: dane treningowe, dane badawcze, dane testowe, opracowania własne, w podziale na zaplanowane etapy.</p
Challenging the idea that internet voting verification tools create trust: they serve as distrust mitigation tools - metadata
No full textThe publication “Challenging the idea that internet voting verification tools create trust: they serve as distrust mitigation tools” (available in: https://dl.gi.de/items/597dccaa-843d-4781-aa08-c2cef43f7c81) resulted from the qualitative analysis of the interviews conducted in New South Wales (Australia) during June-August 2023 (fieldwork funded by the EU H2020 MSCA Program, grant agreement no. 101038055) and in Estonia during December 2022-February 2023 (fieldwork funded by the Polish National Research Center’s grant OPUS-20 -2020/39/B/HS5/01661).In this file, the reader will find: - detailed information on the profiles of the interviewees (31), including their identification number, profile, date of the interview, and length of it,- a summarizing table published in the article, adding the interviewee profiles,- few interview extracts utilized in the publication. </p
Komšiluk w wielkim mieście? Relacje sąsiedzkie w Nowym Belgradzie
No full textZbiór danych z realizacji projektu „Komšiluk w wielkim mieście? Relacje sąsiedzkie w Nowym Belgradzie”Celem projektu było zbadanie sposobu postrzegania i praktykowania relacji sąsiedzkich w warunkach życia miejskiego w wybranych lokalizacjach modernistycznego osiedla Nowego Belgradu (Novi Beograd, Serbia). Istotny punkt odniesienia stanowi kategoria komšiluka określająca specyficzną relację sąsiedzką charakterystyczną dla wielokulturowych społeczności lokalnych Bałkanów.Materiał badawczy, będący podstawą analizy, został zebrany podczas badań terenowych, które odbyły się w ramach dwóch wyjazdów badawczych w terminach: styczeń/luty i kwiecień/maj 2024 roku. Badania zostały przeprowadzone w dwóch głównym lokalizacjach: 1/ strefie centralnej (Centralna zona, blok 21, 1, 2, tzw. Paviljoni) i 2/ strefie sawskiej (Savska zona blok 70, 70A). Osiedla [blok] w tych lokalizacjach różni okres budowy, priorytet w ramach planu zagospodarowania przestrzennego, inwestorzy, wielkość (obszar/liczba mieszkańców), demograficzna charakterystyka i co najważniejsze we współczesnym kontekście – lokalizacja (odległość od centrum i komunikacja).Metodologia działania naukowego opierała się na wywiadach pogłębionych i obserwacji uczestniczącej. Opracowane przeze mnie narzędzia badawcze i zebrane materiały mogą zostać wykorzystane przez badaczy zajmujących się różnymi (sub)dyscyplinami: architekturą, kulturą, historią, urbanistyką, badaniami społecznymi czy studiami miejskimi. Zbiór danych zawiera charakterystykę respondentów, scenariusz wywiadu i materiały wizualne.Dataset from the implementation of the project „Komšiluk in a Big City? Neighbourly Relations in New Belgrade”.The aim of the project was to examine the ways in which neighborly relations are perceived and practiced in the conditions of urban life in selected locations of the modernist housing estate of New Belgrade (Novi Beograd, Serbia). An important point of reference was the concept of komšiluk, which denotes a specific form of neighborly relationship characteristic of the multicultural local communities of the Balkans.The research material forming the basis of the analysis was collected during fieldwork conducted as part of two research trips, carried out in January/February and April/May 2024. The research was conducted in two main locations: (1) the central zone (Centralna zona: blocks 21, 1, and 2, the so-called Paviljoni), and (2) the Sava zone (Savska zona: blocks 70 and 70A). The housing estates (blocks) in these locations differ in terms of period of construction, priority within the spatial development plan, investors, size (area/number of residents), demographic characteristics, and - most importantly in the contemporary context - location (distance from the city center and transport connections).The research methodology was based on in-depth interviews and participant observation. The research tools I developed and the collected materials may be used by scholars working in various (sub)disciplines, including architecture, cultural studies, history, urban planning, social research, and urban studies. The dataset includes a respondents characteristics, an interview script, and visual materials.</p
Resources for algorithm selection for large berth allocation problem
No full textThis dataset comprises test instances for the Algorithm Selection Problem (ASP) for large Berth Allocation Problem (BAP). BAP is a maritime logistic problem involving scheduling arrving ships on terminal berths. ASP is a problem of selecting best algorithms for a problem at hand, in this case, scheduling algorithms for BAP.Test InstancesValues of the following parameters were drawn (pseudo)randomly:• ship ready times, r_j,• ship processing times, p_j,• ship importance(or value, weight), w_j,• ship and berth lengths L_i,\lambda_j.Collections of the instances:• random instances N - in order to test impact of the number of ships n, the range of n has been swept by visiting n=2, 5, 10, 20, 50, 100, 200, 500, 1000, 2000, 5000, 10000. For each test value of n, 100 test instances were generated. The remaining parameters r_j, p_j, w_j, \lambda_i, L_j, were generated pseudorandomly as follows: m~U[1,100], r_j~U[0,1000], p_j~U[1,24], w_j~U[1,1000], L_j~U{200; 215; 290; 305; 400}. By U[a,b] we denote that certain parameter is generated from discrete uniform distribution with integer values in range [a,b]. ~U{a,...,b} denotes that the parameter values are chosen with discrete uniform distribution from the set {a,...,b}.In the collection of 1200 random instances N, a subset of the instances with n=10000 has been singled out. The former set of all random instances N is called dataset 1, the latter set of n=1000 instances is called dataset 2.• random instances M - were generated to test the impact of the number of berths m. The range of m has been swept by assuming m=1,2,5,10,20,50,100 while the remaining parameters r_j, p_j, w_j, \lambda_i, L_j, were randomized as described above. For each test value of m, 100 test instances were generated.In the collection of 700 random instances M, a subset of the instances with m=2 has been singled out. The former set of all random instances M is called dataset 3, the latter set of m=2 instances is called dataset 4.• real instances - ship arrivals of Gdańsk, Long Beach, Los Angeles, Le Havre, Hamburg, Rotterdam, Shanghai, Singapore over 2016.Instance File FormatInstance files are text files with data in the following order:- 1st line: number of the ships (n)- lines 2 to n+1 - ship data (in the order): id (j), ready time (r_j), length (\lambda_j), processing time (p_j), weight (importance, w_j), ship owner (o_j - can be ignored)- line n+2: number of berths (m)- line n+3 (the last line): berth lengths from the first to the last (L_1,...,L_m)File Name Convention• Random instances N are named:ship#ninst#.txtwhere ship# is the number of ships (n), inst# is the number of the instance generated for the current value of n.• Random instances M are named:berth#minst#.txtwhere bert# is the number of berths (m), inst# is the number of the instance generated for the current value of m.• Real instances - filenames derived from port names.The instances are collected in the following filesinstances-Nall.zip - all random instances N - dataset 1, ~16.1Minstances-N10k.zip - random instances N, for n=2 - dataset 2, ~8.4Minstances-Mall.zip - allrandom instances M - dataset 3, ~3.1Minstances-M2.zip - random instances M, for m=2 - dataset 4, ~0.4Minstances-real.zip - 8 real port instances - dataset 5, 0.4MMore on the problem, test instance generation, algorithm portfolio construction and evaluation, can be found in an accompanying publication:Wawrzyniak J., M.Drozdowski, E.Sanlaville, Selecting Algorithms for Large Berth Allocation Problems, 2019, European Journal of Operational Research, Volume 283, Issue 3, 16 June 2020, Pages 844-862 https://doi.org/10.1016/j.ejor.2019.11.055</p
Comparative study of the mid-infrared generation via Raman soliton self-frequency shift generated in fluoride fibers
No full textThis dataset contains files used to generate figures presented in the manuscript "Mid-infrared generation via Raman soliton self-frequency shift in fluoride fibers: a comparative study".Authors of the paper: Olga Szewczyk, Karolina Suliga, Jarosław Sotor, Maciej KowalczykThe authors acknowledge funding from the Polish National Agency for Academic Exchange (BPN/PPO/2022/1/00028/U/00001), National Science Centre (2023/02/1/ST7/00006; 2022/45/N/ST7/03175), Max Planck Society (Max Planck Partner Group Programme), and Foundation for Polish Science (FENG.02.02-IP.05-0069/23).-------------------------Figure 2 presents the dispersion data of the investigated fluoride fibers F1 - F6.Figure 3 presents the optical spectra of the oscillator and the frequency-shifted optical solitons generated in the fluoride fibers F1 to F6.Figure 4 (Fig4a and Fig4b) presents the experimental (a) and simulated (b) optical spectra of the solitons generated in the fluoride fiber for different pumping powers. Figure (a) also contains attenuation curve for the ZBLAN fiber.Figure 5 presents the results of simulated soliton generation for the simulated increasing average powers of the pumping oscillator.Figure 6 presents the results of relative intensity noise measured for the 4 μm optical soliton and noise floor, and integrated relative intensity noise calculated also for the soliton and the noise floor.</p
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