Green mould contamination of Pleurotus pulmonarius cultivation in Malaysia: Unravelling causal agents and water source as critical factors.

Green mould contamination causes a significant challenge to mushroom growers in Malaysia leading to reduced yields and economic losses in the widely cultivated and marketed edible grey oyster mushroom, Pleurotus pulmanorius. This study aimed to identify the causal agents of green mould contaminants and determine the critical points in the cultivation process in the farm that contribute to green mould contamination. Samples of mushroom substrate (sawdust), spawn substrate (corn), environmental sources and tools were collected at different stages of mushroom cultivation. As results, the causal agents of green mould contamination were identified as Trichoderma pleuroti, T. harzianum and T. ghanese. Prior to steam pasteurisation and after steam pasteurisation, the spawn substrate and mushroom substrate were found to be free of Trichoderma. However, Trichoderma was detected in water, air within the production house and on cleaning tools. This findings suggests that water could serve as the source of green mould introduction in mushroom farms, while cultivation practices such as watering and scratching during the harvesting cycle may contribute to adverse green mould. Understanding these critical points and causal agents provides information to mitigate the green mould contamination throughout the grey oyster mushroom cultivation process.

DNeuroMAT: A Deep-Learning-Based Neuron Morphology Analysis Toolbox.

Digital reconstruction of neuronal structures from 3D neuron microscopy images is critical for the quantitative investigation of brain circuits and functions. Currently, neuron reconstructions are mainly obtained by manual or semiautomatic methods. However, these ways are labor-intensive, especially when handling the huge volume of whole brain microscopy imaging data. Here, we present a deep-learning-based neuron morphology analysis toolbox (DNeuroMAT) for automated analysis of neuron microscopy images, which consists of three modules: neuron segmentation, neuron reconstruction, and neuron critical points detection.

Traveling wave solution and the stability of critical points of an enzyme-inhibitor system under diffusion effects: with special reference to dimer molecule.

Enzymes are absolutely essential biological catalysts in human body that catalyze all cellular processes in physiological network. However, there are certain low molecular weight chemical compounds known as inhibitors, that reduce or completely inhibit the enzyme catalytic activity. Mathematical modeling plays a key role in the control and stability of metabolic enzyme inhibition. Enzyme stability is an important issue for protein engineers, because of its great importance and impact on optimal utility of material in biological tissues. In this outlook, we have first determined the existence of traveling wave solution for the enzyme-inhibitor system and then emphasized the stability of critical points that arise in the reactions. The study of traveling wave solution of an enzyme-inhibitor system with reaction diffusion equations involve quite complex mathematical analysis. The results obtained in this model indicate that the traveling wave solution may give a well explained method for improving enzyme kinetic stability. The present study will be helpful in understanding the stability of critical points of an enzyme-inhibitor system to give an idea about the inhibition of less stable enzymes. Moreover, the role of diffusion on the enzyme activity has been exhaustively discussed using mathematical tools related to eigen values and eigen function analysis.

Stability, Mounting, and Measurement Considerations for High-Power GaN MMIC Amplifiers.

In this paper, the precise design of a high-power amplifier (HPA) is shown, along with the problems associated with the stability of "on-wafer" measurements. Here, techniques to predict possible oscillations are discussed to ensure the stability of a monolithic microwave-integrated circuit (MMIC). In addition, a deep reflection is made on the instabilities that occur when measuring both on wafer and using a mounted chip. Stability techniques are used as tools to characterize measurement results. Both a precise design and instabilities are shown through the design of a three-stage X-band HPA in gallium nitride (GaN) from the WIN Semiconductors Corp. foundry. As a result, satisfactory performance was obtained, achieving a maximum output power equal to 42 dBm and power-added efficiency of 32% at a 20 V drain bias. In addition to identifying critical points in the design or measurement of the HPA, this research shows that the stability of the amplifier can be verified through a simple analysis and that instabilities are often linked to errors in the measurement process or in the characterization of the measurement process.

Quantitatively Exploring Giant Optical Anisotropy of Quasi-One-Dimensional Ta2NiS5.

Optical anisotropy offers a heightened degree of flexibility in shaping optical properties and designing cutting-edge devices. Quasi-one-dimensional Ta2NiS5, with giant optical anisotropy, has been used in the development of new lasers and sensors. In this research endeavor, we successfully acquired the complete dielectric tensor of Ta2NiS5, utilizing the advanced technique of Mueller matrix spectroscopic ellipsometry, enabling a rigorous quantitative assessment of its optical anisotropy. The results indicate that Ta2NiS5 demonstrates giant birefringence and dichroism, with Δnmax = 1.54 and Δkmax = 1.80. This pursuit also delves into the fundamental underpinnings of this optical anisotropy, drawing upon a fusion of first-principles calculations and critical points analysis. The anisotropy of Ta2NiS5 arises from differences in optical transitions in different directions and is shown to be due to van Hove singularities without exciton effects. Its giant optical anisotropy is expected to be useful in the design of novel optical devices, and the revelation of the physical mechanism facilitates the modulation of its optical properties.

State-transition Modeling of Blood Transcriptome Predicts Disease Evolution and Treatment Response in Chronic Myeloid Leukemia.

Chronic myeloid leukemia (CML) is initiated and maintained by BCR::ABL which is clinically targeted using tyrosine kinase inhibitors (TKIs). TKIs can induce long-term remission but are also not curative. Thus, CML is an ideal system to test our hypothesis that transcriptome-based state-transition models accurately predict cancer evolution and treatment response. We collected time-sequential blood samples from tetracycline-off (Tet-Off) BCR::ABL-inducible transgenic mice and wild-type controls. From the transcriptome, we constructed a CML state-space and a three-well leukemogenic potential landscape. The potential's stable critical points defined observable disease states. Early states were characterized by anti-CML genes opposing leukemia; late states were characterized by pro-CML genes. Genes with expression patterns shaped similarly to the potential landscape were identified as drivers of disease transition. Re-introduction of tetracycline to silence the BCR::ABL gene returned diseased mice transcriptomes to a near healthy state, without reaching it, suggesting parts of the transition are irreversible. TKI only reverted the transcriptome to an intermediate disease state, without approaching a state of health; disease relapse occurred soon after treatment. Using only the earliest time-point as initial conditions, our state-transition models accurately predicted both disease progression and treatment response, supporting this as a potentially valuable approach to time clinical intervention even before phenotypic changes become detectable.

Training a Two-Layer ReLU Network Analytically.

Neural networks are usually trained with different variants of gradient descent-based optimization algorithms such as the stochastic gradient descent or the Adam optimizer. Recent theoretical work states that the critical points (where the gradient of the loss is zero) of two-layer ReLU networks with the square loss are not all local minima. However, in this work, we will explore an algorithm for training two-layer neural networks with ReLU-like activation and the square loss that alternatively finds the critical points of the loss function analytically for one layer while keeping the other layer and the neuron activation pattern fixed. Experiments indicate that this simple algorithm can find deeper optima than stochastic gradient descent or the Adam optimizer, obtaining significantly smaller training loss values on four out of the five real datasets evaluated. Moreover, the method is faster than the gradient descent methods and has virtually no tuning parameters.

Analysis of the Electron Density of a Water Molecule Encapsulated by Two Cholic Acid Residues.

Cholic acid is a trihydroxy bile acid with a nice peculiarity: the average distance between the oxygen atoms (O7 and O12) of the hydroxy groups located at C7 and C12 carbon atoms is 4.5 Å, a value which perfectly matches with the O/O tetrahedral edge distance in Ih ice. In the solid phase, they are involved in the formation of hydrogen bonds with other cholic acid units and solvents. This fact was satisfactorily used for designing a cholic dimer which encapsulates one single water molecule between two cholic residues, its oxygen atom (Ow) being exactly located at the centroid of a distorted tetrahedron formed by the four steroid hydroxy groups. The water molecule participates in four hydrogen bonds, with the water simultaneously being an acceptor from the 2 O12 (hydrogen lengths are 2.177 Å and 2.114 Å) and a donor towards the 2 O7 (hydrogen bond lengths are 1.866 Å and 1.920 Å). These facts suggest that this system can be a nice model for the theoretical study of the formation of ice-like structures. These are frequently proposed to describe the water structure found in a plethora of systems (water interfaces, metal complexes, solubilized hydrophobic species, proteins, and confined carbon nanotubes). The above tetrahedral structure is proposed as a reference model for those systems, and the results obtained from the application of the atoms in molecules theory are presented here. Furthermore, the structure of the whole system allows a division into two interesting subsystems in which water is the acceptor of one hydrogen bond and the donor of another. The analysis of the calculated electron density is performed through its gradient vector and the Laplacian. The calculation of the complexation energy used correction of the basis set superposition error (BSSE) with the counterpoise method. As expected, four critical points located in the H…O bond paths were identified. All calculated parameters obey the proposed criteria for hydrogen bonds. The total energy for the interaction in the tetrahedral structure is 54.29 kJ/mol, while the summation obtained of the two independent subsystems and the one between the alkyl rings without water is only 2.5 kJ/mol higher. This concordance, together with the calculated values for the electron density, the Laplacian of the electron density, and the lengths of the oxygen atom and the hydrogen atom (involved in the formation of each hydrogen bond) to the hydrogen bond critical point, suggests that each pair of hydrogen bonds can be considered independent of each other.

Description of non-covalent interactions in benzyl chalcocyanate crystals from smoothed Cromer-Mann electron density distribution functions.

A well-known method to characterize non-covalent interactions consists in the topological analysis of electron density distribution (EDD) functions, complemented by the search for minima in the reduced density gradient (RDG) distributions. Here, we characterize intermolecular interactions occurring in crystals of benzyl chalcocyanate compounds through bond critical points (BCP) of the promolecular electron density (ED) built from the crystallographic Cromer-Mann parameters, at several smoothing levelst. The trajectories formed by thet-dependent BCP locations are interpreted in terms of the intermolecular interactions occurring within the crystal arrangements. Chalcogen…nitro BCPs are clearly present in the unsmoothed EDDs but are annihilated astincreases, while chalcogen…chalcogen BCPs appear and are among the only BCPs left at the highest smoothing level. The chalcogen bonds are differentiated from the other chalcogen interactions through the linear chalcogen…BCP…nitro geometry at low smoothing level and their more negative Laplacian values. The annihilation of CPs can be followed by the apparition of a RDG minimum, associated with a very weak interaction. Along the BCP trajectories, the Laplacian shows a progressive concentration of the ED in the intermolecular space within the crystals and adopts the most negative values at the shortest atom…atom separations. At the termination point of a BCP trajectory, the drastic increase of the ellipticity value illustrates the flattening of the EDD.

Effects and mechanism of natural phenolic acids/fatty acids on copigmentation of purple sweet potato anthocyanins.

Anthocyanins are attractive alternatives to colorants; however, their low color stability hinders practical application. Copigmentation can enhance both the color intensity and color stability of complexes. Herein, we report an investigation of copigmentation reactions between purple sweet potato anthocyanins (PSA1) and phenolic acids (tannic, ferulic, and caffeic acids) or fatty acids (tartaric and malic acids) at pH 3.5. The effects of the mole ratios of the copigment and the reaction temperature were examined. In addition, quantum mechanical computations were performed to investigate molecular interactions. The optimum PSA:copigment molar ratio was found to be 1:100. The strongest bathochromic and hyperchromic effects were observed for copigmentation with tannic acid (Tan), which might be attributable to the fact that its HOMO-LUMO energy gap was the smallest among the investigated copigments, and because it has a greater number of phenolic aromatic and groups to form more van der Waals and hydrogen bond interactions. However, the formation of the PSA-caffeic acid (Caf) complex was accompanied by the greatest drop in enthalpy (-33.18 kJ/mol) and entropy (-74.55 kJ/mol), and this was the most stable complex at 90 °C. Quantum mechanical calculations indicated that hydrogen bonds and van der Waals force interactions contributed to the color intensification effect of copigmentation. These findings represent an advancement in our understanding of the properties of PSA, expanding the application scope of this natural product.

Identification of contributing factors and hotspots of pedestrian-vehicle collisions in urban areas: An alternative hybrid method for small cities.

OBJECTIVE: Traffic safety numbers in developing countries show a serious global problem that requires studies and actions to promote safety for the most vulnerable users, such as pedestrians, as a way of contributing to sustainable urban mobility. Therefore, this research proposes a hybrid method to identify contributing factors and critical points according to the profile of crashes involving pedestrians being run over by motor vehicles in small cities. METHODS: The proposed method uses multivariate data analysis, specifically Exploratory Factor Analysis (EFA) and Cluster Analysis (CA), combined with geospatial tools. The study scenario corresponds to pedestrian-vehicle collisions that occurred in the urban area of Cachoeira do Sul, a small city in Rio Grande do Sul, Brazil, recorded in police reports between 2015 and 2018. Additionally, Geographic Information Tools (GIS) were used to collect characteristics of the road environment. RESULTS: According to EFA, a set of attributes configured as contributing factors are discussed according to the components of the traffic system: user, road, vehicle, and environment. Subsequently, a CA was applied with the road-environmental factors, and three pedestrian-vehicle collision profiles were extracted, with clustering according to road segments with homogeneous characteristics. Moreover, a Kernel Density Estimate (KDE) was used to obtain heat maps of the pedestrian collisions profiles. The results allowed interventions to be proposed according to the contributing factors of each profile. CONCLUSIONS: The multivariate statistical analysis supported the discussion of the factors contributing to the occurrence of pedestrian-vehicle collisions in small cities in developing countries. The spatial visualization of the results showed urban corridors with a high risk for pedestrians and the identification of hotspots in the city. In addition, the study demonstrated that the hybrid method tested is an alternative for the government of cities with few resources to promote safety mobility.

Assessment of the Extrusion Process and Printability of Suspension-Type Drug-Loaded AffinisolTM Filaments for 3D Printing.

Three-dimensional (3D) printing technology enables the design of new drug delivery systems for personalised medicine. Polymers that can be molten are needed to obtain extruded filaments for Fused Deposition Modelling (FDM), one of the most frequently employed techniques for 3D printing. The aim of this work was to evaluate the extrusion process and the physical appearance of filaments made of a hydrophilic polymer and a non-molten model drug. Metformin was used as model drug and Affinisol™ 15LV as the main carrier. Drug-loaded filaments were obtained by using a single-screw extruder and, subsequently, their printability was tested. Blends containing up to a 60% and 50% drug load with 5% and 7.5% of auxiliary excipients, respectively, were successfully extruded. Between the obtained filaments, those containing up to 50% of the drug were suitable for use in FDM 3D printing. The studied parameters, including residence time, flow speed, brittleness, and fractal dimension, reflect a critical point in the extrusion process at between 30-40% drug load. This finding could be essential for understanding the behaviour of filaments containing a non-molten component.

Poincaré and his polarization sphere.

In a text (1892) on light, Jules Henri Poincaré introduced a geometrical device for tracking the polarization of state of light interacting with matter. Poincaré first mapped all polarization ellipses onto the surface of sphere and changes of state were represented as rotations from one point to another about prescribed axes depending on linear optical properties of the medium. Here, we consider how Poincaré, the mathematician, invented his sphere. Poincaré's professional activities in the service of geodesy appear at first glance to provide a borrowed geometry for his one-to-one mapping of polarization ellipses to global lines of latitude and longitude. However, this association falls apart in the face of a close reading of Poincaré's biography and his influences, especially the research interests of his teachers from the École Polytechnique and the Écoles de Mines. The work of Tissot and Mallard on distortion ellipses in cartography and the etiology of optical activity in crystals, respectively, together with Poincaré's own study of the qualitative theory of differential equations, provide the iconography of, and motivation for, the sphere. Whether Poincaré's mentors were unwitting partners in the invention of the sphere-it is impossible to be sure-Poincaré's otherworldly geometric sensibilities carried him through isometries (rotations) on hyperbolic planes and beyond. The apparent ingenuity behind Poincaré's sphere is diminished in comparison to his fulsome achievements. Moreover, Poincaré's considerations of the psychology of invention further emphasize that sometimes great ideas arrive to those fortunate to receive them by mechanisms that resist interpretation.

Hybrid Nanofluids Flows Determined by a Permeable Power-Law Stretching/Shrinking Sheet Modulated by Orthogonal Surface Shear.

The present paper studies the flow and heat transfer of the hybrid nanofluids flows induced by a permeable power-law stretching/shrinking surface modulated orthogonal surface shear. The governing partial differential equations were converted into non-linear ordinary differential equations by using proper similarity transformations. These equations were then solved applying a numerical technique, namely bvp4c solver in MATLAB. Results of the flow field, temperature distribution, reduced skin friction coefficient and reduced Nusselt number were deduced. It was found that increasing mass flux parameter slows down the velocity and, hence, decreases the temperature. Furthermore, on enlarging the stretching parameter, the velocity and temperature increases and decreases, respectively. In addition, that the radiation parameter can effectively control the thermal boundary layer. Finally, the temperature decreases when the values of the temperature parameter increases. We apply similarity transformation in order to transform the governing model into a system of ODEs (ordinary differential equations). Numerical solutions for particular values of involved parameters are in very good agreement with previous calculations. The most important and interesting result of this paper is that for both the cases of shrinking and stretching sheet flows exhibit dual solutions in some intervals of the shrinking and stretching parameter. In spite of numerous published papers on the flow and heat transfer over a permeable stretching/shrinking surface in nanofluids and hybrid nanofluids, none of the researchers studied the present problem. Therefore, we believe that the results of the present paper are new, and have many industrial applications.

Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity.

Following the pioneering investigations of Bader on the topology of molecular electron density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) was taken up by the authors' groups. Through these studies, MESP topology emerged as a powerful tool for exploring molecular bonding and reactivity patterns. The MESP topology features are mapped in terms of its critical points (CPs), such as bond critical points (BCPs), while the minima identify electron-rich locations, such as lone pairs and π-bonds. The gradient paths of MESP vividly bring out the atoms-in-molecule picture of neutral molecules and anions. The MESP-based characterization of a molecule in terms of electron-rich and -deficient regions provides a robust prediction about its interaction with other molecules. This leads to a clear picture of molecular aggregation, hydrogen bonding, lone pair-π interactions, π-conjugation, aromaticity and reaction mechanisms. This review summarizes the contributions of the authors' groups over the last three decades and those of the other active groups towards understanding chemical bonding, molecular recognition, and reactivity through topology analysis of MESP.

Axisymmetry of critical points for the Onsager functional.

A simple proof is given of the classical result (Fatkullin I, Slastikov V. 2005 Critical points of the Onsager functional on a sphere. Nonlinearity 18, 2565-2580 (doi:10.1088/0951-7715/18/6/008); Liu H et al. 2005 Axial symmetry and classification of stationary solutions of Doi-Onsager equation on the sphere with Maier-Saupe potential. Commun. Math. Sci. 3, 201-218 (doi:10.4310/CMS.2005.v3.n2.a7)) that critical points for the Onsager functional with the Maier-Saupe molecular interaction are axisymmetric, including the case of stable critical points with an additional dipole-dipole interaction (Zhou H et al. 2007 Characterization of stable kinetic equilibria of rigid, dipolar rod ensembles for coupled dipole-dipole and Maier-Saupe potentials. Nonlinearity 20, 277-297 (doi:10.1088/0951-7715/20/2/003)). The proof avoids spherical polar coordinates, instead using an integral identity on the sphere S2. For general interactions with absolutely continuous kernels the smoothness of all critical points is established, generalizing a result in (Vollmer MAC. 2017 Critical points and bifurcations of the three-dimensional Onsager model for liquid crystals. Archive for Rational Mechanics and Analysis 226, 851-922 (doi:10.1007/s00205-017-1146-8)) for the Onsager interaction. It is also shown that non-axisymmetric critical points exist for a wide variety of interactions including that of Onsager. This article is part of the theme issue 'Topics in mathematical design of complex materials'.

Hand Hygiene Compliance at Critical Points of Care.

BACKGROUND: Most articles on hand hygiene report either overall compliance or compliance with specific hand hygiene moments. These moments vary in the level of risk to patients if healthcare workers (HCWs) are noncompliant. We assessed how task type affected HCWs' hand hygiene compliance. METHODS: We linked consecutive tasks individual HCWs performed during the Strategies to Reduce Transmission of Antimicrobial Resistant Bacteria in Intensive Care Units (STAR*ICU) study into care sequences and identified task pairs-2 consecutive tasks and the intervening hand hygiene opportunity. We defined tasks as critical and/or contaminating. We determined the odds of critical and contaminating tasks occurring, and the odds of hand hygiene compliance using logistic regression for transition with a random effect adjusting for isolation precautions, glove use, HCW type, and compliance at prior opportunities. RESULTS: Healthcare workers were less likely to do hand hygiene before critical tasks than before other tasks (adjusted odds ratio [aOR], 0.97 [95% confidence interval {CI}, .95-.98]) and more likely to do hand hygiene after contaminating tasks than after other tasks (aOR, 1.12 [95% CI, 1.10-1.13]). Nurses were more likely to perform both critical and contaminating tasks, but nurses' hand hygiene compliance was better than physicians' (aOR, 0.94 [95% CI, .91-.97]) and other HCWs' compliance (aOR, 0.87 [95% CI, .87-.94]). CONCLUSIONS: Healthcare workers were more likely to do hand hygiene after contaminating tasks than before critical tasks, suggesting that habits and a feeling of disgust may influence hand hygiene compliance. This information could be incorporated into interventions to improve hand hygiene practices, particularly before critical tasks and after contaminating tasks.

Investigation of bound and unbound phosphoserine phosphatase conformations through elastic network models and molecular dynamics simulations.

The human phosphoserine phosphatase (hPSP) catalyses the last step in the biosynthesis of L-serine. It involves conformational changes of the enzyme lid once the substrate, phosphoserine (PSer), is bound in the active site. Here, Elastic Network Model (ENM) is applied to the crystal structure of hPSP to probe the transition between open and closed conformations of hPSP. Molecular Dynamics (MD) simulations are carried out on several PSer-hPSP systems to characterise the intermolecular interactions and their effect on the dynamics of the enzyme lid. Systems involving either Ca++ or Mg++ are considered. The first ENM normal mode shows that an open-closed transition can be explained from a simple description of the enzyme in terms of harmonic potentials. Principal Component Analyses applied to the MD trajectories also highlight a trend for a closing/opening motion. Different PSer orientations inside the enzyme cavity are identified, i.e. either the carboxylate, the phosphate group of PSer, or both, are oriented towards the cation. The interaction patterns are analysed in terms of hydrogen bonds, electrostatics, and bond critical points of the electron density distributions. The latter approach yields a global description of the bonding intermolecular interactions. The PSer orientation determines the content of the cation coordination shell and the mobility of the substrate, while Lys158 and Thr182, involved in the reaction mechanism, are always in interaction with the substrate. Closed enzyme conformations involve Met52-Gln204, Arg49-Glu29, and Arg50-Glu29 interactions. Met52, as well as Arg49 and Arg50, also stabilize PSer inside the cavity. Communicated by Ramaswamy H. Sarma.

Rayleigh-Bénard magnetoconvection with temperature modulation.

Floquet analysis of modulated magnetoconvection in Rayleigh-Bénard geometry is performed. A sinusoidally varying temperature is imposed on the lower plate. As Rayleigh number Ra is increased above a critical value Rao, the oscillatory magnetoconvection begins. The flow at the onset of magnetoconvection may oscillate either subhar- monically or harmonically with the external modulation. The critical Rayleigh number Rao varies non-monotonically with the modulation frequency ω for appreciable value of the modulation amplitude a. The temperature modulation may either postpone or prepone the appearance of magnetoconvection. The magnetoconvective flow always oscillates harmonically at larger values of ω. The threshold Rao and the corresponding wavenumber k o approach to their values for the stationary magnetoconvection in the absence of modulation (a = 0), as ω → ∞. Two different zones of harmonic instability merge to form a single instability zone with two local minima for higher values of Chandrasekhar's number Q, which is qualitatively new. We have also observed a new type of bicritical point, which involves two different sets of harmonic oscillations. The effects of variation of Q and Pr on the threshold Rao and critical wavenumber k o are also investigated.

Spin Density Topology.

Despite its role in spin density functional theory and it being the basic observable for describing and understanding magnetic phenomena, few studies have appeared on the electron spin density subtleties thus far. A systematic full topological analysis of this function is lacking, seemingly in contrast to the blossoming in the last 20 years of many studies on the topological features of other scalar fields of chemical interest. We aim to fill this gap by unveiling the kind of information hidden in the spin density distribution that only its topology can disclose. The significance of the spin density critical points, the 18 different ways in which they can be realized and the peculiar topological constraints on their number and kind, arising from the presence of positive and negative spin density regions, is addressed. The notion of molecular spin graphs, spin maxima (minima) joining paths, spin basins and of their valence is introduced. We show that two kinds of structures are associated with a spin-polarized molecule: the usual one, defined through the electron density gradient, and the magnetic structure, defined through the spin density gradient and composed in general by at least two independent spin graphs, related to spin density maxima and minima. Several descriptors, such as the spin polarization index, are introduced to characterize the properties of spin density critical points and basins. The study on the general features of the spin density topology is followed by the specific example of the water molecule in the 3B1 triplet state, using spin density distributions of increasing accuracy.