Crystal Structure Analysis Research Articles

Structural evolution and hydrogen storage properties of ScHn− (n = 10–20) clusters

An unbiased Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) method combined with density functional theory (DFT) study was adopted to identify the ground state ScHn− (n = 10–20) isomers. We have performed a series of investigation of electronic properties, structural evolution, hydrogen storage properties of ScHn− (n = 10–20) clusters. Using time-dependent (TD-) DFT, the photoelectron spectra (PES) of the low-lying structures of ScHn− clusters have been simulated. The adsorption energies of ScHn− (n = 10–20) clusters are found in 2.52 eV-2.65 eV, and all hydrogen atoms are adsorbed on the Sc atom. Studied on the molecular orbitals and chemical bonds of the ScH12− cluster, it is found that the ScH12− cluster are mainly the interaction between the 3d atom orbital of Sc and the 1s atom orbital of H. The present study aims at novel nanomaterials for hydrogen storage.

Synthesis, crystal structure analysis, catalytic and biological activities of (H2en)3{V10O28}.6H2O. An improved refinement

The hybrid material, (H2en)3{V10O28}.6H2O (1), containing decavanadate units was synthesized by a wet chemistry method using ethylenediamine (en) as a structure-directing agent. It crystallizes in the monoclinic system, space group C2/c, with cell parameters (Å, °): a = 20.2028 (3), b = 17.0629 (3), c = 10.5541 (2), β= 104.2045 (16). The crystal structure forms a 3D framework of isolated [V10O28]6− monomers, ethylenediammonium cations, and H2O molecules linked through NH···O and OH···O hydrogen bonds. The Fourier transform infrared spectroscopy exhibits characteristic bands corresponding to decavanadate groups and organic molecules. The thermal decomposition steps of the hybrid compound show mainly the loss of the organic moieties and the water molecules. The decavanadate compound's catalytic activity was evaluated by oxidizing methylene blue (MB) with hydrogen peroxide. The biological activity of 1 yielded mediocre results.

3-Allyl-2-(allylthio)-5,5-diphenyl-3,5-dihydro-4H-imidazol-4-one: Synthesis, spectroscopic characterization, crystal structure, computational investigations, antibacterial activity and ADMET studies

In this investigation, we successfully synthesized a novel thiohydantoin derivative, 3-allyl-2-(allylthio)-5,5-diphenyl-3,5-dihydro-4H-imidazol-4-one (AM1). The compound underwent comprehensive characterization using various analytical techniques, including FT-IR, 1H NMR, 13C NMR, HRMS-ESI and X-ray crystal structure analysis. In the crystal, the 5-membered ring is planar with the allylthio group largely coplanar with it and the other allyl group rotated well out of the plane. Quantum computational methods were used to further information on the structure of the compound. The density functional theory was applied to optimize the structure. Using the optimized structure, vibration frequencies and global index parameters were computed, UV–Vis spectrum was simulated, and NBO analysis was carried out. Furthermore, we conducted an evaluation of its antibacterial activity against three different strains. The alkylation of thiohydantoin (AM0) resulted in a heightened antibacterial activity, leading to an increase in the inhibition zone from 13.25 ± 0.35 to 14.25±0.35 mm against Rhodococcus sp GK3. Similarly, an elevation from 12.75±0.35 to 14.15±0.35 mm was noted against Rhodococcus sp GK1. Additionally, ADMET studies were conducted to explore the potential of the title compound for use as an antibacterial drug. In silico ADMET study was also performed for predicting pharmacokinetic and toxicity profile of the title compound which expressed good drug-like behavior and a non-toxic nature.

New Cocrystals of Ligustrazine: Enhancing Hygroscopicity and Stability.

Ligustrazine (TMP) is the main active ingredient extracted from Rhizoma Chuanxiong, which is used in the treatment of cardiovascular and cerebrovascular diseases, with the drawback of being unstable and readily sublimated. Cocrystal technology is an effective method to improve the stability of TMP. Three benzoic acid compounds including P-aminobenzoic acid (PABA), 3-Aminobenzoic acid (MABA), and 3,5-Dinitrobenzoic acid (DNBA) were chosen for co-crystallization with TMP. Three novel cocrystals were obtained, including TMP-PABA (1:2), TMP-MABA (1.5:1), and TMP-DNBA (0.5:1). Hygroscopicity was characterized by the dynamic vapor sorption (DVS) method. Three cocrystals significantly improved the hygroscopicity stability, and the mass change in TMP decreased from 25% to 1.64% (TMP-PABA), 0.12% (TMP-MABA), and 0.03% (TMP-DNBA) at 90% relative humidity. The melting points of the three cocrystals were all higher than TMP, among which the TMP-DNBA cocrystal had the highest melting point and showed the best stability in reducing hygroscopicity. Crystal structure analysis shows that the mesh-like structure formed by the O-H⋯N hydrogen bond in the TMP-DNBA cocrystal was the reason for improving the stability of TMP.

CeO2 nanoparticles modified screen-printed carbon electrode: Electrochemical sensing platform for sulfite determination in water samples

In the present work, the CeO2 nanoparticles (CeO2 NPs) were prepared by hydrothermal method and the crystal structure and morphology analysis were studied by using a series of characterizations. Then, the screen-printed carbon electrode (SPCE) modified with CeO2 NPs was employed to develop a simple and novel sensor for sulfite determination in water samples. The CeO2 NPs/SPCE showed significant current response for sulfite oxidation. The use of the developed sensor with differential pulse voltammetry (DPV) method provides a wide linear range for sulfite determination (0.08–870.0 µM) with a low limit of detection (LOD) (0.023 µM). Finally, the results determination of sulfite in water samples showed good recoveries between 96.7% and 102.7% with a relative standard deviation (RSD) less than 3.6%.

Oxidovanadium(V) complexes with tridentate hydrazone ligands as oxygen atom transfer catalysts

Four isostructural oxovanadium(V) complexes with hydrazone ligands have been synthesised, characterised, and evaluated as epoxidation and sulfoxidation catalysts. The reactions between [VO(acac)2] (acac– = acetylacetonate) and H2Ln (n = 1–4), precursors for monoanionic tridentate hydrazone ligands, afford complexes formulated as [VO(Ln)(bzh)·MeOH] (1–4) when bidentate benzohydroxamic acid (Hbzh) is included as a co-ligand. Single crystal X-ray structure analyses showed that complexes 1–3 have a distorted octahedral coordination geometry with an O5N coordination environment. Cyclic voltammetry showed that all complexes undergo two quasi-irreversible reduction peaks and a single irreversible oxidation peak. The bonding in 1 has been investigated by electronic structure calculations, and these data are discussed with respect to the electrochemical results. Complexes 1–4 were tested as catalysts for the epoxidation of cis-cyclooctene at 50 °C and sulfoxidation of methyl-p-tolylsulfide at room temperature using tert-butyl hydroperoxide (tBuOOH) and aqueous H2O2 as the terminal oxidants.

Unveiling a Novel Solvatomorphism of Anti-inflammatory Flufenamic Acid: X-ray Structure, Quantum Chemical, and In Silico Studies.

This paper delves into the polymorphism of 2-[3-(trifluoromethyl)anilino]benzoic acid, commonly referred to as flufenamic acid (FA), a pharmaceutical agent employed in treating inflammatory conditions. The central focus of the study is on a newly unearthed solvatomorphic structure of FA in methanol (FAM), and a thorough comparison is conducted with the commercially available standard structure. Employing a comprehensive approach, including X-ray crystallography, Hirshfeld surface analysis, density functional theory (DFT), molecular docking, and molecular dynamics (MD) simulations, the research aims to unravel the structural and functional implications of solvatomorphism. The X-ray crystal structure analysis brings to light notable differences between the standard FA and solvatomorphic FAM, showcasing variations in intermolecular interactions and crystal packing. Key features such as hydrogen bonding, π···π stacking, and C-H···π interactions are identified as influential factors shaping the stability and conformation of the compounds. Hirshfeld surface analysis further quantifies the nature and contribution of intermolecular interactions, providing a comprehensive perspective on molecular stability. Density functional theory offers valuable electronic structure insights, highlighting disparities in frontier molecular orbitals between FA and FAM. Molecular docking studies against prostaglandin D2 11-ketoreductase explore potential drug interactions, unveiling distinct binding modes and hydrogen bonding patterns that shed light on how the solvatomorphic structure may impact drug-target interactions. In-depth molecular dynamics simulations over 100 ns investigate the stability of the protein-ligand complex, with root mean square deviation and root mean square fluctuation analyses revealing minimal deviations and affirming the stability of FAM within the active site of the target protein.

Development of Inhibitory Compounds for Metallo-beta-lactamase through Computational Design and Crystallographic Analysis.

Metallo-β-lactamases (MBL) deactivate β-lactam antibiotics through a catalytic reaction caused by two zinc ions at the active center. Since MBLs deteriorate a wide range of antibiotics, they are dangerous factors for bacterial multidrug resistance. In this work, organic synthesis, computational design, and crystal structure analysis were performed to obtain potent MBL inhibitors based on a previously identified hit compound. The hit compound comprised 3,4-dihydro-2(1H)-quinolinone linked with a phenyl-ether-methyl group via a thiazole ring. In the first step, the thiazole ring was replaced with a tertiary amine to avoid the planar structure. In the second step, we virtually modified the compound by keeping the quinolinone backbone. Every modified compound was bound to a kind of MBL, imipenemase-1 (IMP-1), and the binding pose was optimized by a molecular mechanics calculation. The binding scores were evaluated for the respective optimized binding poses. Given the predicted binding poses and calculated binding scores, candidate compounds were determined for organic syntheses. The inhibitory activities of the synthesized compounds were measured by an in vitro assay for two kinds of MBLs, IMP-1 and New Delhi metallo-β-lactamase (NDM-1). A quinolinone connected with an amine bound with methyl-phenyl-ether-propyl and cyclohexyl-ethyl showed a 50% inhibitory concentration of 4.8 μM. An X-ray crystal analysis clarified the binding structure of a synthesized compound to IMP-1. The δ-lactam ring of quinolinone was hydrolyzed, and the generated carboxyl group was coordinated with zinc ions. The findings on the chemical structure and binding pose are expected to be a base for developing MBL inhibitors.

Two-Component Supramolecular Adduct Based on Hydroxyl Substituted Triptycene with 4,4’-Bipyridine: Crystal Structure Analysis

Two-Component Supramolecular Adduct Based on Hydroxyl Substituted Triptycene with 4,4’-Bipyridine: Crystal Structure Analysis

Magnetic polyamide 11 powder for the powder bed fusion process by liquid-liquid phase separation and crystallization

Herein, we demonstrate the preparation of magnetic polyamide 11 feedstock powders for powder bed fusion (PBF) using liquid-liquid phase separation and crystallization. By adding magnetic nanomaterials during the precipitation process, the particulate additive is incorporated into the polymer matrix. This enables the production of filled systems at single particle level, which is advantageous in terms of the adjustable magnetic strength and homogeneity of the powder. Thermogravimetric analysis is used to determine the additive content and onset temperature of decomposition of composite powders, where additive-enhancement of PA11 powders with magnetic iron oxide nanoparticles showed a positive influence on the thermal stability of the feedstock. Successive analysis of particle size distribution, shape, colour, crystal structure, magnetic properties and thermal properties of the composite powders are carried out and their properties are discussed with respect to the PBF process. A decrease in particle size, width of the thermal process window and isothermal crystallization time can be attributed to the nucleating effect of the magnetic additive. The PBF processability of the composite feedstock is demonstrated by the production of magnetic tensile bar specimens from additive-enhanced PA11 powders with 1 wt.-% magnetic iron oxide.

Impact of helical elongation of symmetric oxa[n]helicenes on their structural, photophysical, and chiroptical characteristics.

The adjustment of the main helical scaffold in helicenes is a fundamental strategy for modulating their optical features, thereby enhancing their potential for diverse applications. This work explores the influence of helical elongation (n = 5-9) on the structural, photophysical, and chiroptical features of symmetric oxa[n]helicenes. Crystal structure analyses revealed structural variations with helical extension, impacting torsion angles, helical pitch, and packing arrangements. Through theoretical investigations using density functional theory (DFT) calculations, the impact of helical extension on aromaticity, planarity distortion, and heightened chiral stability were discussed. Photophysical features were studied through spectrophotometric analysis, with insights gained through time-dependent DFT (TD-DFT) calculations. Following optical resolution via chiral high-performance liquid chromatography (HPLC), the chiroptical properties of both enantiomers of oxa[7]helicene and oxa[9]helicene were investigated. A slight variation in the main helical scaffold of oxa[n]helicenes from [7] to [9] induced an approximately three-fold increase in dissymmetry factors with the biggest values of|glum| of oxa[9]helicene (2.2 × 10-3) compared to|glum|of oxa[7]helicene (0.8 × 10-3), findings discussed and supported by TD-DFT calculations.

Two polymorphs of a new AIEgen from transition-metal-free cross-coupling reactions: A combined experimental and crystal structure prediction study

We synthesized a new double aromatic pyrrole [2,5-bis(2,5-dimethoxyphenyl)-1H-pyrrole, abbreviated as BDMP] without using transition metals. This compound exhibits a conjugated skeleton, ideal for aggregation-induced emission luminogens (AIEgens). Two methods, Lewis acid catalysis and photoreaction, were used for synthesis. Different methods produce different crystal structures with the same molecular skeleton. The crystals show different AIE properties. The photocatalytically formed crystal (BDMP-B) is highly luminescent with a 10.4 % fluorescence yield. In contrast, the Lewis acid-catalyzed crystal (BDMP-A) has a lower fluorescence yield of 3.0 %. These differences in emission are due to varying crystal packings, confirmed by quantum calculations.To understand these differences, Crystal Structure Prediction (CSP) studies were conducted. Our goal was to find if more stable crystal packings exist. Several energy ranking approaches were used to identify the most feasible polymorphic forms. These approaches include static lattice energy, lattice binding energy, enthalpy, cohesive enthalpy, Gibbs Free Energy, cohesive Gibbs Free Energy, and high-accurate electronic binding energy from large molecule-cluster crystal packings. Our findings suggest that the most stable crystal forms can be predicted accurately using appropriate theoretical methods.This research improves our understanding of AIEgens. It shows the value of combining experimental work with both cost-effective and highly accurate theoretical methods for crystal structure analysis and prediction.

In vitro and in vivo antiproliferative activity on lung cancer of two acylhydrazone based zinc(II) complexes

Two acylhydrazone based zinc(II) complexes [Zn(HL)2Cl2(CH3OH)2] (Zn1) and [ZnL(AC)]2 (Zn2) were synthesized from 3-(1-(salicyloylhydrazono)ethyl) pyridine (HL). Single crystal X-ray structure analyses showed that complexes Zn1 and Zn2 have a zero-dimensional monomer or dimer structure. Antiproliferative activity studies revealed that Zn1 and Zn2 are both more effective against A549 cells than cisplatin. The results of the reactive oxygen species (ROS) generation assay on A549 cells showed that both Zn1 and Zn2 induced apoptosis through ROS accumulation. The apoptosis-inducing and cell cycle arrest effects of Zn1 and Zn2 on A549 cells indicated that the antitumor effect was achieved through apoptosis induction and inhibition of DNA synthesis by blocking the G0/G1 phase of the cell cycle. What’s more, the results of wound-healing assay showed that Zn1 and Zn2 could inhibit the migration of A549 cells. Western blot analysis further demonstrated that Zn1 and Zn2 induced cell apoptosis through the mitochondrial pathway, in which process, the expression level of cytochrome C, cleaved-PARP, cleaved-caspase 3 and cleaved-caspase 9 proteins increased while pro-caspase 3 and pro-caspase 9 expression decreased. In vivo anticancer evaluation demonstrated that both Zn1 and Zn2 complexes effectively inhibited tumor growth without causing significant toxicity in systemic organs.

Regulating the bioactivity of non-glycosylated recombinant human bone morphogenetic protein-2 to enhance bone regeneration

Recombinant human bone morphogenetic protein-2 (rhBMP-2) is the predominant growth factor that effectively induces osteogenic differentiation in orthopedic procedures. However, the bioactivity and stability of rhBMP-2 are intrinsically associated with its sequence, structure, and storage conditions. In this study, we successfully determined the amino acid sequence and protein secondary structure model of non-glycosylated rhBMP-2 expressed by an E. coli expression system through X-ray crystal structure analysis. Furthermore, we observed that acidic storage conditions enhanced the proliferative and osteoinductive activity of rhBMP-2. Although the osteogenic activity of non-glycosylated rhBMP-2 is relatively weaker compared to glycosylated rhBMP-2; however, this discrepancy can be mitigated by incorporating exogenous chaperone molecules. Overall, such information is crucial for rationalizing the design of stabilization methods and enhancing the bioactivity of rhBMP-2, which may also be applicable to other growth factors.

Crystal structures of biogenic amine derivative Schiff bases, and these compounds modulatory effect on cell cycle arrest and cell death in lung cancer cells

Cancer continues to be a global health problem, and this problem requires the development of targeted anticancer agents. Syntheses of different derivatives of Schiff bases have attracted serious attention in cancer research due to the potential of this group of compounds as anticancer agents. For this purpose, the biogenic amine derivative Schiff bases (Schf 1–3) were synthesised. The solid-state structure and geometry of Schf-2 and Schf-3 were determined using single crystal X-ray structural analysis for the first time in this study. The isolated compounds were characterised by NMR (1H and 13C) spectroscopy, mass analysis, and single crystal X-ray crystallography. The cytotoxic activities of these compounds against lung cancer and normal lung cells were determined by the WST-8 assay. In addition, mRNA expression levels of cell death, cell cycle, and ER stress related genes were determined by qPCR. Besides, ER stress, apoptosis, and related signaling proteins were determined by ELISA. Moreover, necrosis, early and late apoptosis, and cell cycle were determined by Flow cytometry. The most effective % viability activity is Schf-1, and IC50 value are 60.22% (27.73 μM) (LogIC50:1.443) in A549 cells. All compounds increased in MAPK gene expressions, also, gene expressions of HSP27, HSP40, HSP60, HSP70, HSP90 and AKT decreased by these compounds in A549 cells. Moreover, GRP78, Caspase-3, p-AKT, and MAPK protein levels were upregulated by these compounds. Furthermore, cell cycle, necrosis, and apoptosis are regulated by these molecules. Our findings indicate that these compounds have potential properties that suppress HSP genes and activate ER stress related apoptotic cell death and are notable for drug-improving studies.

Synthesis, crystal structure and Hirshfeld surface analysis of 2-[(4-hy-droxy-phen-yl)amino]-5,5-diphenyl-1H-imidazol-4(5H)-one.

In the title mol-ecule, C21H17N3O2, the five-membered ring is slightly ruffled and dihedral angles between the pendant six-membered rings and the central, five-membered ring vary between 50.78 (4) and 86.78 (10)°. The exocyclic nitro-gen lone pair is involved in conjugated π bonding to the five-membered ring. In the crystal, a layered structure is generated by O-H⋯N and N-H⋯O hydrogen bonds plus C-H⋯π(ring) and weak π-stacking inter-actions.

Development of Benziodarone Analogues with Enhanced Potency for Selective Binding to Transthyretin in Human Plasma.

Transthyretin amyloidosis is a fatal disorder caused by transthyretin amyloid aggregation. Stabilizing the native structure of transthyretin is an effective approach to inhibit amyloid aggregation. To develop kinetic stabilizers of transthyretin, it is crucial to explore compounds that selectively bind to transthyretin in plasma. Our recent findings demonstrated that the uricosuric agent benziodarone selectively binds to transthyretin in plasma. Here, we report the development of benziodarone analogues with enhanced potency for selective binding to transthyretin in plasma compared to benziodarone. These analogues featured substituents of chlorine, bromine, iodine, a methyl group, or a trifluoromethyl group, at the 4-position of the benzofuran ring. X-ray crystal structure analysis revealed that CH···O hydrogen bonds and a halogen bond are important for the binding of the compounds to the thyroxine-binding sites. The bioavailability of benziodarone analogues with 4-Br, 4-Cl, or 4-CH3 was comparable to that of tafamidis, a current therapeutic agent for transthyretin amyloidosis.

CO2 Promoting Polymorphic Transformation of Clarithromycin: Polymorph Characterization, Pathway Design, and Mechanism Study

Carbon dioxide (CO2) has a wide range of uses such as food additives and raw materials for synthetic chemicals, while its application in the solid-state transformation of pharmaceutical crystals is rare. In this work, we report a case of using 1 atm CO2 as an accelerator to promote the polymorphic transformation of clarithromycin (CLA). Initially, crystal structures of Form 0′ and three solvates were successfully determined by single crystal X-ray diffraction (SCXRD) analysis for the first time and found to be isomorphous. Powder X-ray diffraction (PXRD) and thermal analysis indicated that the solvate desolvates and transforms into the structurally similar non-solvated Form 0′ at room temperature to ~50 °C. Form 0′ and Form II are monotropically related polymorphs with Form II being the most stable. Subsequently, the effect of CO2 on the transformation of CLA solvates to Form II was studied. The results show that CO2 can significantly facilitate the transformation of Form 0′ to Form II, despite no significant effect on the desolvation process. Finally, the molecular mechanism of CO2 promoting the polymorphic transformation was revealed by the combination of the measurement of adsorption capacity, theoretical calculations as well as crystal structure analysis. Based on the above results, a new pathway of preparing CLA Form II was designed: transform CLA solvates into Form 0′ in 1 atm air at 50 °C followed by the transformation of Form 0′ to Form II in 1 atm CO2 at 50 °C. This work provides a new idea for promoting the phase transformation of pharmaceutical crystals as well as a new scenario for the utilization of CO2.

Electrocatalyst for hydrogen evolution and H2O2 recognition on composite carbon paste electrodes with three new Ag(I) MOFs

Three new Ag(I) metal-organic frameworks (Ag-MOFs) containing bisbenzimidazole-derived ligand, namely, {[Ag2(L)(TP)](H2O)}n (1), {[Ag2(L)(HBTC))(H2O)](CH3CH2OH)(H2O)}n (2) and {[Ag4(L)2(IP)2](CH3CN)3(H2O)16}n (3) (L = bis(1-(pyridin-4-ylmethyl)-benzimidazol-2-yl methyl) ether, TP = Terephthalate, BTC = Benzenetricarboxylate, IP = Isophthalate), have been synthesized by volatilization method and systematic adjustment of solvent and aromatic polyacid co-ligand. Single crystal structural analysis showed that although three Ag-MOFs have a three-dimensional (3D) network backbone structure, their topological structures are different. Electrocatalytic hydrogen evolution reaction (HER) of carbon paste composite electrodes (Ag-MOF-1∼3@CPE) prepared by mixing graphite powder with Ag-MOFs were investigated in 0.5 M H2SO4 electrolyte. The HER measurements show that the overpotential η10293K of Ag-MOF-1∼3@CPE are -634, -533 and -615 mV compared with sCPCE (blank electrode, -966 mV), and the Tafel slope of sCPCE and Ag-MOF-1∼3@CPE were 276, 251, 123 and 220 mV dec−1, respectively. The results prove that Ag-MOF-1∼3@CPE could effectively catalyze and accelerate the HER behavior, with electrocatalytic activity order being Ag-MOF-2@CPE > Ag-MOF-3@CPE > Ag-MOF-1@CPE > sCPE. The highest HER activity of Ag-MOF-2@CPE can be attributed to the fact that Ag-MOF-2 contains coordination water molecule, while the higher activity of Ag-MOF-3@CPE than Ag-MOF-1@CPE is due to steric hindrance. Furthermore, the recognition performance of Ag-MOF-1∼3@CPE for H2O2 was further studied by chronoamperometry in 0.2 M phosphate buffer solution (PBS, pH = 6). The three sensors can detect H2O2 in a linear range from 0.5 μM to 4 mM with sensitivities of 103, 34.5 and 138 μA·mM−1·cm−2, and also revealed long-term stability and good selectivity. Our study provides a new approach for designing efficient, non-precious metal electrochemical catalysts.

Comparison of threshold algorithms for automatic processing of fat crystal microscopic images based on ImageJ

AbstractMicroscopic image analysis is a crucial tool in fat crystallization research, enabling the analysis of crystal size, network structure, fractal dimension and other parameters through binarization. It is essential to seek an appropriate thresholding algorithm to binarize fat crystal images, which plays a vital role in image segmentation. In this article, the effectiveness of 17 thresholding algorithms such as Default, Mean, IsoData, Otsu, Li and Triangle were analyzed in processing fat crystal images with different shapes, background colors and image intensities. This was expected to discover a stable and objective thresholding algorithm for the binarization of fat crystal images. The performance evaluation was conducted according to the peak signal noise ratio (PSNR), structural similarity index (SSIM) and region non‐uniformity (RNU) parameter. Moreover, the comparative analysis of crystal size error, crystal area fraction and intraclass correlation coefficients (ICC) for fractal dimension values would provide a foundation for the selection of thresholding techniques for fat crystal network images. The results indicated that the Default algorithm exhibited remarkable robustness and applicability with high‐quality and stable outputs in fat crystal image processing.