Dane Badawcze UW University of Warsaw
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Raw and processed X-ray data for high-pressure and multi-temperature experiments for the nitrite nickel(II) complex
No full textThis data set contains all raw and processed high-pressure and multi-temperature X-ray diffraction data for the nitrite nickel(II) complex. The data supplements contribution published in Chemical Communications journal under the following DOI: 10.1039/d4cc02898h [1]. The chemical system studied in this contribution is (compound acronym is used):Ni-diONO – literature known complex for which the crystal structure was determined for the first time.The supplementary data, in relation to the published contribution, contains specifically:1. Raw and processed X-ray diffraction data for structures measured at several temperatures (from 100 K to room temp.). These were collected on a laboratory single-crystal diffractometer (Rigaku Oxford Diffraction Supernova, University of Warsaw) and processed with the native CRYSALISPRO software. Temperature in these experiments was controlled via the nitrogen gas-blow cryostream device.2. Raw and processed X-ray diffraction data for structures measured at multiple high pressure conditions (from atmospheric pressure to ca. 6 GPa). Data sets were collected using an ID15b beamline of the European Synchrotron Radiation Facility (ESRF) synchrotron. High pressure experiments were realised with the use of the use of membrane diamond-anvil (mDAC) cell with helium (He) as a pressure transmitting medium.3. Refinement details and auxiliary crystal-information data for all attached crystal structures. Most of the manipulations were performed with the SHELXT (crystal structure solution) [2], SHELXL (crystal structure refinement) [3] and OLEX2 (graphical interface for SHELXL) [4] computer programs. The CIF files were submitted to the Cambridge Crystallographic Database (CSD) [5] (as indicated in the original publication [1]).All data presented here allows for the direct comparison and critical scrutiny of the published results. Whenever needed the metadata presented here might be slightly corrected in the future to eliminate any possible mistakes and/or account for suggestions from other researchers. Changes are to be made without prior notification, but with indication what correction has been made and when (repository contains a version control system). Note the Authors are not to be held liable for any potential damages caused by misusing of the data and/or software deposited. The data presented here is made open access for the sake of scientific community fair results presentation.References[1] Potempa, K.; Paliwoda, D.; Jarzembska, K.N.; Kamiński, R.; Krówczyński, A.; Borowski, P.; Hanfland, M., Pressure-induced single-crystal-to-single-crystal nitrite ligand isomerisation accompanied by a piezochromic effect. Chem. Commun. 2024, 60, 9194.[2] SHELXT Sheldrick, G.M., SHELXT – integrated space-group and crystal-structure determination. Acta Cryst. Sect. A 2015, 71, 3.[3] SHELXL Sheldrick, G.M., Crystal structure refinement with SHELXL. Acta Cryst. Sect. C 2015, 71, 3.[4] OLEX2 Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H., OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. 2009, 42, 339.[5] (a) Allen, F.H., The Cambridge Structural Database: a quarter of a million crystal structures and rising. Acta Cryst. Sect. B 2002, 58, 380; (b) Groom, C.R.; Bruno, I.J.; Lightfoot, M.P.; Ward, S.C., The Cambridge Structural Database. Acta Cryst. Sect. B 2016, 72, 171.</p
High speed camera videos used for preparation of Fig. 4 presenting calibration curve different gelatin concentrations
No full textHigh speed camera videos used for preparation of Fig. 4 presenting calibration curve different gelatin concentrations.Detailed description can be found in the attached "Dataset_ZD2_README_Potenza et al_Analytical Chemistry_2024".</p
Flows of the order parameter of a two-dimensional Fermi system close to the quantum critical point
No full textThe research data are related to the article: "Generalized Hertz Action and Quantum Criticality of Two-Dimensional Fermi Systems". These data provide insights into the flow of bosonic parameters near a quantum critical point, forming the basis for the visualizations presented in the publication.PROJECTThe aim of the project was to establish the low-energy dynamics of a two-dimensional system of fermions coupled to a critical scalar bosonic field. The standard approach, known as Hertz-Millis theory, involves integrating out all fermionic degrees of freedom, which leads to singular vertex bosonic interactions. In this study, we demonstrate how to include a fermionic contribution to bosonic dynamics while avoiding singularities in the bosonic sector. Using the functional renormalization group method, we analyze the flow of bosonic parameters near the quantum critical point, comparing the traditional Hertz-Millis scenario with the new generalized Hertz action.FILES The following files contains a numpy array of lists of parameters used for Hertz-Millis and generalized Hertz action calculations respectively:crlistHM.npycrlistGen.npyThe following files contains numpy arrays with numerical data obtained from flow calculations:g 0.0000 l0 0.00 gamma 1.0.npyg 0.0000 l0 1.00 gamma 1.0.npyg 0.0100 l0 0.00 gamma 1.0.npyg 0.0100 l0 1.00 gamma 1.0.npyg 1.0000 l0 0.00 gamma 1.0.npyg 1.0000 l0 1.00 gamma 1.0.npyFor data specification read:readme.txtMETHODOLOGYThe flow were calculated using 'dormand_price' adaptive Runge-Kutta scheme with tolerance up to 10^(-12).The internal integrals (frequency and momenta) were calculated using Gauss Legendre quadratures. Integration domains were divided into several (up to 10) subdomains with 30-50 nodes each.The initial condition for quantum critical point was found using bisection-type algorithm.</p
Spectrophotometric measurments of phenooxidase activity and task switch data in Myrmica scabrinodis ants infected with ectoparasite Rickia wasmanii
No full textThe dataset consists of data collected for the study "Chronic Fungal Infection Accelerates Age Polyethism in Ants Without Altering Immune Response".Measurements were done on workers of Myrmica scabrinodis collected from a wet meadow in Ruczaj (Kraków, Poland), in May 2022. We collected ants both infected with the ectoparasitic fungus Rickia wasmannii and uninfected workers.The dataset consists of the raw measurements from the spectrophotometer, the colourful reaction was performed, whose intensity corresponded to the concentration of the phenoloxidase, the innate component of the insect's immune system. Additionally, behavioural experiments and morphometric measurements were done. We also include this data in the dataset.</p
Noisy atomic magnetometry with Kalman filtering and measurement-based feedback
No full textData used to generate figures for the publication "Noisy atomic magnetometry with Kalman filtering and measurement-based feedback" (https://arxiv.org/abs/2403.14764, forthcoming in PRX Quantum).The dataset includes numerical simulations of quantum state estimation and feedback control under various noise models, ensemble sizes, and filtering strategies (Kalman Filter, Extended Kalman Filter, and model-based feedback). All simulations were performed using Julia Programming Language.Each zip file corresponds to a specific figure in the manuscript and contains .csv or .txt files with either individual or averaged trajectories of physical quantities (e.g., spin components, variances, squeezing parameters, estimation errors). Folder and file names follow a consistent structure to reflect simulation parameters.A detailed description of all data structures, variables, and file contents is provided in the included in README.txt.</p
Research data for: Supplying analytical devices with photogenerated in situ hydrogen peroxide
No full textThis dataset contains research data associated with a manuscript entitled 'Supplying analytical devices with photogenerated in situ hydrogen peroxide 'This dataset consist of files in xlsx and jpg formats.In xlsx files absorbance data is presented. The data are absorbance measurements made at 520 nm with PerkinElmer Lambda 25 UV/VIS spectrophotometer. This data is associated with hydrogen peroxide determination after its reaction with 4-aminoantipiryne, sodium 3,5-dichloro-2-hydroxybenzensulfonate and horseradish peroxidase (HRP). The measurements were usually conducted in triplicate and the average was converted to hydrogen peroxide concentration using a linear calibration curve. '-' in column indicates that no measurement was made for the specified condition. Jpg files are associated with paper-based HRP inhibition assays. The name of each jpg file indicated the time (in seconds) after sample introduction of photo obtainment. These images were analyzed using ImageJ software. The colors on the photos were first inverted and then mean gray intensity was read inside a circular region of interest. Metadata are given in the details of each jpg file. </p
Discarded carrion of poultry lures wolves to farms
No full textThe dataset contains a description of wolf scat content used to assess the diet composition of two wolf family groups. Scats were collected within the wolf home ranges (MCP100), delineated by the telemetry of two individuals marked with collars (M1 and F1). Scats were placed in paper envelopes and then dried in laboratory dryers for five days at 70°C. Afterward, scats were soaked and washed through a fine 0.5 mm mesh sieve. The dried remaining material was weighed. The food items were identified based on the presence of hair, fragments of bones, hooves, claws, teeth, and feathers, using specialist keys, as well as comparison with our reference material. In case of uncertainty, the genetic identification of the prey species based on mitochondrial DNA sequencing was applied.The dataset contains the following columns:Wolf_ID - ID of the wolf territories within which scats were collected (M1 - male wolf from the Kashubia regiona; F1 - female wolf from the western part of the Notecka Forest)Region - name of the study areaYear - year when the sample was collectedMass_g - total mass of the washed scat sample in gramssmall_rodents - mass of small rodent remains within scats in gramsfallow_deer - mass of fallow deer (Dama dama) remains within scats in gramswild_boar - mass of wild boar (Sus scrofa) remains within scat in gramsred_deer - mass of red deer (Cervus elaphus) remains within scat in gramsroe_deer - mass of roe deer (Capreolus capreolus) remains within scat in gramsCervidae_undetermined - mass of remains of undetermined cervids (Cervidae) within scat in gramspoultry - mass of poultry remains within scat in gramsfox - mass of red fox (Vulpes vulpes) remains within scat in gramsbeaver - mass of Eurasian beaver (Castor fiber) remains within scat in gramspolecat mass of European polecat (Mustela putorius) remains within scat in gramsdog - mass of domestic dog (Canis lupus familiaris) remains within scat in gramscat - mass of domestic cat (Felis silvestric domesticus) remains within scat in gramsrabbit mass of rabbit (Oryctolagus cuniculus domesticus) remains within scat in gramshare - mass of European hare (Lepus europaeus) remains within scat in gramsplants - mass of plant matter within scat in gramsinsects - mass of insects within scat in gramsunidentified - mass of unidentified items within scats in gramsartificial - mass of artificial items (plastic, metal) within scats in grams+ denotes mass <0.05 g</p
A new concept for correction of instrumental isotopic fractionation in MC-ICP-MS using a pair of monoisotopic elements: a critical evaluation
No full textAll data were obtained using MC-ICP-MS (Multi-Collector Inductively Coupled Plasma Mass Spectrometry). Measurements were performed with a Nu Instruments Plasma 3 mass spectrometer. The sample introduction system consisted of a Cetac Aridus 3 desolvating nebulizer, operated at a flow rate of 50 or 100 μL/min.The analyzed solutions were mixtures of an isotopic standard of a multi-isotopic element (e.g., NIST SRM 987, NIST SRM 981) and a custom-made mixture of two mono-isotopic elements, such as Nb/Y, Bi/Au, or Ho/Tm.Some of the data files contain results from experiments performed using the internal standard method, in which the internal standard was a mixture of two mono-isotopic elements (e.g., Nb and Y), while the analyte was an element with a known isotopic composition (e.g., Sr).Another set of results was obtained using the ORM (Optimised Regression Model) method, which involves the measurement of isotopic ratios under variable plasma power conditions. In this case, the calibrator was a pair of mono-isotopic elements, and the analyte was a multi-isotopic element with a known isotopic ratio (e.g., Sr, NIST SRM 987).The file name corresponds to the name of the analyzed standard or sample. If an additional note in the format “1350” or "1425" appears in the name, it indicates the RF power that was used. This makes it easy to distinguish files with the same base name but different applied measurement conditions (e.g., “Nb_1400” vs. “Y1375” – in the first case, it is a measurement of the niobium standard at RF power of 1400 W, while in the second, it is an analysis of the yttrium standard at 1375 W).</p
Poly(N-isopropylacrylamide) hydrogel crosslinked with laponite and loaded with Au nanoparticles for sensitive motion sensor with improved mechanical stability, conductivity, and controllable releasing ability
No full textThis dataset relates to the development of multifunctional nanocomposite hydrogels (P(NIPA_Lap_AuNP)) designed for wearable sensing and drug delivery applications. By incorporating gold nanoparticles into laponite-crosslinked poly(N-isopropylacrylamide) hydrogels, the study achieved enhanced mechanical properties, including high tensile strength, stretchability, toughness, and fatigue resistance. The hydrogels also exhibited excellent strain sensitivity and controllable drug release behavior under near-infrared (NIR) stimulation, supporting their potential for smart therapeutic patches and motion sensing devices.</p
Three-body physics of ultracold gases: theory of weakly bound quantum states in strongly interacting systems
No full textDatabase contains two directories, each containing a list of subdirectories with ~1500 *.dat files (UTF-8). Database contains README files and one .opju file.Database is related to the research under the NCN 2023/49/N/ST2/03439 grant and it was generated using a program 'ThreeBodyMCJ' and 'CalcRmatrix' both compiled in fortran and partially developed by the author of this database.I) TBP_BaLiLiDirectory contents:1) data*AI* are directories containing three-body recombination rates of the 7Li-7Li-138Ba+ system calculated for a range of collision energies.Naming convention:P'n'-ScaLAA='x'-ScaLAI='y'_P'm'_xNP450_yNP150_CPUs6_RfSVD30.0d0_RSteps1001_Ein'I'_Ef'F'_'N'_NumChs50_fort.3000.datwhere:'n' - number of s-wave bound states for the 7Li2 interaction (L-J potential, C6, C8, C10 coefficients taken from: Yan, et. al, Phys. Rev. A 54, 2824 (1996))'m' - number of s-wave bound states for the (138Ba-7Li)^+ interaction (C4,C6 coefficients calculated using transition matrix elements taken from: www1.udel.edu/atom/index.html)'x' - atom-atom (7Li2) input scattering length in [rvdW] units'y' - atom-ion (138Ba-7Li)^+ input scatteing length in [rs] units, where rs = (2*RedMass*C4)^0.5/2'I' - initial collision energy in [Hartree] units'F' - final collision energy in [Hartree] units'N' - number of calculated pointsThe remaining parameters are numerical. They include e.g. the number of spline function used in the adiabatic basis set, position of calculation change from the SVD (single variable discretization) method to direct calculation of P,Q-matrices, number of CPUs used in the calculation of three-body potentials, number of calculated continuum channels, and a measure of the of hyperradial points used in the calculation of the three-body potentials etc.2) data*NoAI* are directories containing recombination rates of the 7Li-7Li-138Ba system with analogous naming convention to p. '1)'The structure of files is as follows:a_Li2 | a_Ba-Li | E_coll | L3^Tot | L3_1 | ... | L3_f ,where a_Li2 is the Li-Li scattering length, a_Ba-Li is the Barium-Lithium scattering length (ion or neutral), E_coll is the collision energy, L3^Tot is the total recombination rate, L3_i are the partial recombination rates for each of the molecular channels -- all in atomic units.3) U_AI & U_NoAI - directories contain the adiabatic 3-body potentials of the Ba-Li-Li system (charged and neutral) with similar naming convention as the three-body-recombination ratesThe structure of files is as follows:R | U(R)_1 | ... | U(R)_f ,where R is the hyperradius in atomic units, U(R)_i is the i-th channel4) 3bodyContains .opju file with a data of energies of 2-body bound states of the (Ba-Li-Li)^+ system. The and also contains the energies of a 3-body bound 'halo' state, obtained using the SVD (single variable discretization) method and diagonalizing the K-matrix to obtain the phase change of the total 3-body wavefunction w.r.t. the energy. The energies were calculated for a range of atom-ion scattering lengths.5) W_AI & W_NoAI - exemplary adiabatic potentials obtained by calculating the non-adiabatic P,Q matrices directly, without using the SVD method.II) TBP_BBBThe directory contains calculations of Efimov spectra for a system of three identical bosons interacting via the van-der-Waals potential (~1/r^6) modeled via the Lennard-Jones potential: -16/r^6*(1-lambda^6/r^6), where r is the interatomic distance, and lambda is the postion of the L-J zero. All values are calculated in van-der-Waals units (length - [rvdW], mass - 1, energy - [EvdW]). This also implicates the mathematical form of the two-body potential function. The interaction model consists of two two-body channels (open and closed) with a gaussian coupling:alphaS*exp(-(r-beta)^2/2/gamma^2). Channels are separated by a threshold value of du*B, where du = 0.008 [EvdW/G] and calcultions are performed at resonance values of the magnetic field (which differ depending on the shape of coupling).1) Directories aBg'a'_P'n'_v'b'_U contain the adiabatic three-body potentials U(R),where'a' - 2-body background scattering length in [rvdW]'n' - number of s-wave bound states of the two-body open-channel'b' - the vibrational quantum number + 1 of the closed-channel bound stateFile names are as follows:Bfield='B0'_alpha'aa'_gamma'g'_betaP1min_fort.100.dat'B0' - the on-resonance value of teh magnetic field [G]'aa' - coupling strength in [EvdW]'g' - coupling width in [rvdW]name 'P1min' indicates the coupling is centered at the minimum of the closed channel.The structure of files is as follows:R | U(R)_1 | ... | U(R)_f ,where R is the hyperradius in atomic units, U(R)_i is the i-th channelThe lambda values for the - open channels in [rvdW] units:P1* - 0.602806782761612P2* - 0.465470137047458 P3* - 0.392804382811181 P4* - 0.346119015107560- closed channels [rvdW]:P1_v1 - 0.450P2_v1 - 0.397 P3_v1 - 0.350P3_v2 - 0.294P4_v1 - 0.300P4_v2 - 0.270P4_v3 - 0.2502) Directories TimeDelay_aBg'a'-P'n'_v'b' contain the functions of the phase of the total three-body wavefunction (sum of eigenvalues of the K-matrix) ver. energy, which allows to calculate the energies and widths of the trimer states (taking the first derivative w.r.t. energy).The directory name can contain the information about the initial and final values of the energy (Ein, Efin) in [EvdW] units.The file name convention is analogous to p. '1)'. Additional information in file names relates to numerical parameters.The structure of files is as follows:E [EvdW] | 0.000 | \Phi^Tot | \Phi_1 | ... | \Phi_f ,where E is the energy in [EvdW] units, \Phi^Tot is the sum of eigenvalues of the K-matrix, and \Phi_i is the i-th eigenvalue of the K-matrix.</p