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93 protocols using «mathematica 12»

1

Fabrication of Ti6Al4V-Ti5Cu Composite via SLM and SPS

2025
Sheet-gyroid, also referred to as the double gyroid or gyroid foam due to both wall sides representing gyroid surfaces, served as the framework for filling Ti-5Cu powder. These sheet-gyroid TPMS scaffolds, possessing porosity levels of 70%, 80%, and 90%, were generated via computer-aided design software (Wolfram Mathematica 12) using Equation (1): φSkGx, y,z=sinaxcosax+sinaycosaz+sinazcosax=C
Equation (1) defines the sheet-gyroid TPMS scaffold, denoted as φSkG (x, y, z), as an implicit function involving x, y, and z. Here, C controls the matrix phase’s width, determining gyroid structure porosity, while ’a’ governs the TPMS surface’s periodicity. Porosity (P) of the sheet-gyroid unit cell structures was regulated by Equation (2), where vs represents solid unit volume, and V0 denotes periodic cube volume. The detailed design and porosity regulation could be found in our previous study [24 (link)].
P=1VSV0×100%
Conceptlaser’s Mlab-R SLM device is used to prepare the TPMS porous scaffold. The laser power is 95 W, the scanning speed is 900 mm/s, the thickness is 25 μm, and the laser track width is 0.11 mm. Post-production, Ti-5Cu powders (high-purity titanium powder and 5 wt.% high-purity copper powder were ball milled for 1 h) were filled and compacted into the sheet-gyroid scaffolds. The next stage consisted of sintering the Ti-5Cu powder mixture to form a Ti6Al4V-Ti5Cu composite. This sintering procedure was conducted through spark plasma sintering (SPS) at 920 °C, with a pressure of 50 MPa, heating up at 100 °C/min, and held for 5 min. The schematic diagram of manufacturing the Ti6Al4V-Ti5Cu composite by a two-step approach consisting of SLM and SPS is shown in Figure 1. SPS sintering equipment is shown in Figure 2.
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2

Differential Proteomic Analysis of Silica-Coated Iron Oxide Nanoparticles

2025
Differential analysis was performed using R software. First, the significantly enriched proteins in Fe3O4@SiO2 NPs NPCs are selected. Screening criteria were as follows: fold change (FC) ≥ 1.2 or ≤ 0.83 and FDR‐adjusted P‐value of < 0.05. P‐values were adjusted using the Benjamini–Hochberg method. Functional enrichment analyses were performed according to Gene Oncology (https://www.geneontology.org). The org.Hs.eg.db and clusterProfiler packages in R were used to carry out GO analyses. Among the three GO terms (i.e., biological processes (BP), molecular function, and cellular component), BP was the most variable part and the six most significantly enriched BPs were selected to exhibit according to adjusted P‐value.
To quantify the ability of Fe3O4@SiO2 NPs in serum protein depletion and enrichment, mean squared error (MSE) was used and calculated by Wolfram Mathematica 12.1.0.0 software. Y = X was the predicted regression line, and thus the equation with a little modification was as follows:
MSEi=1ni=1nYiXi2
For triple‐protein assay, NSpC was used to describe the composition of NPC for better accuracy and was calculated as follows:
NSpCi=SpCi/MWii=1nSpC/MWi
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3

Medication Administration Error Assessment

2025
Any single medication administration, including omission, was observed as the standard event, used also as a common denominator. Each medication administration could contain any number of medication errors. However, an omission (i.e., drug omission) excluded other medication errors since it was impossible to observe. For the purposes of MAE assessment, information from SmPC, factual databases (UpToDate, Micromedex, and Drugbank) and process standards of individual hospitals were used. All steps (data collection, data entry, and evaluation) were performed according to a standardised protocol. All medications were categorised following the ATC classification (WHO Collaborating Centre for Drug Statics Methodology 2022 ).
Data was analysed using Wolfram Mathematica 12 (Wolfram Research Inc., Illinois, USA). The output in the form of quantity and percentage for binomial variables (e.g., the occurrence of a given major MAE/specific MAE/procedural MAE) and in the form of mean ± standard deviation or in the form of median and quartiles for numerical variables (e.g., aggregated quantities of some type of major MAE/specific MAE/procedural MAE) was performed. The sum of relevant medication administration was used as the denominator.
The dependency of either major MAE or specific MAE frequency on the nurse or inpatient characteristics, respectively, was tested using the general linear model. In this model, clustering was considered only at the level of the nurse administering the drugs, while data at higher levels (wards and hospitals) were treated as independent and identically distributed. Results were considered statistically significant if the p‐value was below the Sidak‐adjusted threshold (Lee 2010 ): 110.051/number of majorMAE+specificMAE
For each of the significant dependencies, the impact was evaluated by estimating its effect size using η2 and classified as small (η2 > 0.01), medium (η2 > 0.06), and large (η2 > 0.14) according to Cohen's convention (Cohen 1992 (link)).
For the dependence of either major MAE or specific MAE frequency on the type of medication (according to the first level of the ATC class), their real occurrence with the probability distribution corresponding to the frequency of a related administration was compared by the Goodness‐of‐fit test. In this model the Sidak correction was also used.
The dependency of the occurrence of major MAE on procedural MAE was analysed using two methods. First, the generalised linear model with a Bernoulli distribution and logit link function (Fahrmeir and Tutz 1994 (link)) was used for estimation and testing the impact of any procedural MAE per se, assuming the other procedural MAE remains constant. Second, the decision tree model with the CHAID algorithm (Hastie, Friedman, and Tibshirani 2009 ) tested the combinations of procedural MAE with the critical impact on major MAE occurrences. The output in the form of a risk ratio with a 95% confidence interval and the threshold for significance of p‐value < 0.05 were used for both models.
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4

Structural Analysis of Metal Complexes

2025
To characterize the structural features of the systems under study, we carried out Born–Oppenheimer ab initio molecular dynamics simulations for the bis(3-hydroxy-4-pyronato) oxovanadium(IV) complex, VO(3hp)2, and the bis(maltolato) zinc(II) complex, Zn(mal)2, in vacuum and in water clusters made of 25 molecules using the CP2K program [66 (link)]. We performed NVT (constant volume, constant temperature, using a Nosé thermostat [67 ]) simulations in cubic boxes with side-lengths of about 17 Å (the length varied ±2 Å from system to system) under periodic boundary conditions. We employed the generalized gradient approximation and the Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional [68 (link),69 (link)]. The Grimme D3 approach is taken to account for dispersive interactions [70 (link)] and the dzvp-molpot double-ζ polarization basis [71 ] is used for the Geodecker–Teter–Hutter pseudopotentials [72 ]. A time-step of 0.5 fs was employed. In each case, we performed a thermalization phase under a velocity rescaling regime [73 (link)]. Typically, thermalization in the prepared systems was reached within 300 fs. Next, we conducted NVT sampling of 1 ps. The target accuracy for the self-consistent field convergence was 10−6 hartree. The cut-off and the relative cut-off of the grid level were set to 400 and 100 Rydberg, respectively. The energy convergence threshold was set to 10−12. We conducted data analysis as well as the preparation and training of the convolutional Neural Net using Mathematica 12, Wolfram Research Inc., Champaign, Illinois, USA.
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5

Pharmacokinetic Analysis of Analytes

2025
One serum, urine, and saliva sample from each sampling time point and each participant was processed and analyzed as described above. Maximum concentration (cmax) and time to reach maximum concentration (tmax) in serum were determined for each participant. Elimination constant (ke) and elimination half-life (t1/2) of the analytes in serum were calculated using a non-compartmental analysis in the PKanalix 2024 software (Lixoft, Antony, France) applying Eq. (1).
For compartmental analysis the measured data were fitted in Wolfram Mathematica 12 (Wolfram Research, Champaign, USA) using the two-compartment model with first-order absorption.
Creatinine concentrations used to normalize urine concentrations of the analytes were determined in an external, accredited laboratory. Serum concentrations as well as urine concentrations normalized for creatinine were plotted against time using IBM SPSS Statistics 29.0 (IBM, Armonk, New York, USA).
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