Selective Reagent Ion Mass Spectrometric Investigations of the Nitroanilines

This paper presents an investigation of proton and charge transfer reactions to 2-, 3- and 4-nitroanilines (C6H6N2O2) involving the reagent ions H3O+·(H2O)n (n=0, 1 and 2) and O2+, respectively, as a function of reduced electric field (60-240 Td), using Selective Reagent Ion-Time-of-Flight-Mass Spectrometry (SRI-ToF-MS). To aid in the interpretation of the H3O+·(H2O)n experimental data, the proton affinities and gas-phase basicities for the three nitroaniline isomers have been determined using density functional theory. These calculations show that proton transfer from both the H3O+ and H3O+·H2O reagent ions to the nitroanilines will be exoergic and hence efficient, with the reactions proceeding at the collisional rate. For proton transfer from H3O+ to the NO2 sites, the exoergicities are 171 kJ mol-1 (1.8 eV), 147 kJ mol-1 (1.5 eV) and 194 kJ mol-1 (2.0 eV) for 2-, 3- and 4-nitroanilines, respectively. Electron transfer from all three of the nitroanilines is also significantly exothermic by approximately 4 eV. Although a substantial transfer of energy occurs during the ion/molecule reactions, the processes are found to predominantly proceed via non-dissociative pathways over a large reduced electric field range. Only at relatively high reduced electric fields (>180 Td) is dissociative proton and charge transfer observed. Differences in fragment product ions and their intensities provide a means to distinguish the isomers, with proton transfer distinguishing 2-nitroaniline (2-NA) from 3- and 4-NA, and charge transfer distinguishing 4-NA from 2- and 3-NA, thereby providing a means to enhance selectivity using SRI-ToF-MS.(VLID)4826158Version of recor

Proposal of a principle cum scale analytical framework for analyzing agroecological development projects

Because agroecology has different meanings, it may be used in an arbitrary and potentially abusive way when deployed by development cooperation actors conceiving “agroecology-based” development projects. To make the appropriation of agroecology more transparent, we first review the recent attempts in academia to clarify the concept and identify two main trends: a principle-based agroecology and a series of different agroecologies. Based on a critical assessment of these attempts, we then propose a new framework to program, implement and analyze agroecological development projects: it distinguishes different agroecologies with their corresponding categories of principles and their scales of intervention. Further, we argue in favor of a specific category of methodological principles.SCOPUS: ar.jinfo:eu-repo/semantics/publishe

Tracing kinematic (mis)alignments in CALIFA merging galaxies: Stellar and ionized gas kinematic orientations at every merger stage

We present spatially resolved stellar and/or ionized gas kinematic properties for a sample of 103 interacting galaxies, tracing all merger stages: close companions, pairs with morphological signatures of interaction, and coalesced merger remnants. We compare our sample with 80 non-interacting galaxies. We measure for the stellar and the ionized gas components the major (projected) kinematic position angles (PA$_{\mathrm{kin}}$, approaching and receding) directly from the velocity fields with no assumptions on the internal motions. This method allow us to derive the deviations of the kinematic PAs from a straight line ($\delta$PA$_{\mathrm{kin}}$). Around half of the interacting objects show morpho-kinematic PA misalignments that cannot be found in the control sample. Those misalignments are present mostly in galaxies with morphological signatures of interaction. Alignment between the kinematic sides for both samples is similar, with most of the galaxies displaying small misalignments. Radial deviations of the kinematic PA from a straight line in the stellar component measured by $\delta$PA$_{\mathrm{kin}}$ are large for both samples. However, for a large fraction of interacting galaxies the ionized gas $\delta$PA$_{\mathrm{kin}}$ is larger than typical values derived from isolated galaxies (48%), making this parameter a good indicator to trace the impact of interaction and mergers in the internal motions of galaxies. By comparing the stellar and ionized gas kinematic PA, we find that 42% (28/66) of the interacting galaxies have misalignments larger than 16 degrees, compared to 10% from the control sample. Our results show the impact of interactions in the internal structure of galaxies as well as the wide variety of their velocity distributions. This study also provides a local Universe benchmark for kinematic studies in merging galaxies at high redshift.Comment: 24 pages,11 Figures, Accepted for publication in Astronomy & Astrophysics. The entire set of stellar and ionized gas velocity fields of the interacting/merging sample will be available in the electronic version of the journa

Waist circumference percentiles for Hispanic-American children and comparison with other international references

Introduction Waist circumference (WC) constitutes an indirect measurement of central obesity in children and adolescents. Objective To provide percentiles of WC for Hispanic-American children and adolescents, and compare them with other international references. Materials and methods The sample comprised 13 289 healthy children between 6 and 18 years coming from public schools of middle and low socioeconomic levels in different parts of Argentina, Cuba, Spain, Mexico, and Venezuela. The LMS method to calculate WC percentiles was applied. Sex and age differences were assessed using Student'sttest and ANOVA (SPSS v.21.0). Comparisons were established with references from the United States, Colombia, India, China, Australia, Kuwait, Germany, Tunisia, Greece, and Portugal. Results WC increases with age in both sexes. Boys show higher WC in P3, P50, and P97. Comparison of 50th and 90th percentiles among populations from diverse sociocultural and geographical contexts shows high variability, not all justified by the measurement method. Discussion and conclusions Specific WC percentiles for sex and age, and P90 cut-off points are provided; these values are potentially useful to assess central obesity in Hispanic-American adolescent children

Bar pattern speeds in CALIFA galaxies: I. Fast bars across the Hubble sequence

The bar pattern speed ($\Omega_{\rm b}$) is defined as the rotational frequency of the bar, and it determines the bar dynamics. Several methods have been proposed for measuring $\Omega_{\rm b}$. The non-parametric method proposed by Tremaine \& Weinberg (1984; TW) and based on stellar kinematics is the most accurate. This method has been applied so far to 17 galaxies, most of them SB0 and SBa types. We have applied the TW method to a new sample of 15 strong and bright barred galaxies, spanning a wide range of morphological types from SB0 to SBbc. Combining our analysis with previous studies, we investigate 32 barred galaxies with their pattern speed measured by the TW method. The resulting total sample of barred galaxies allows us to study the dependence of $\Omega_{\rm b}$ on galaxy properties, such as the Hubble type. We measured $\Omega_{\rm b}$ using the TW method on the stellar velocity maps provided by the integral-field spectroscopy data from the CALIFA survey. Integral-field data solve the problems that long-slit data present when applying the TW method, resulting in the determination of more accurate $\Omega_{\rm b}$. In addition, we have also derived the ratio $\cal{R}$ of the corotation radius to the bar length of the galaxies. According to this parameter, bars can be classified as fast ($\cal{R}$ $1.4). For all the galaxies,$\cal{R}$is compatible within the errors with fast bars. We cannot rule out (at 95$\%$level) the fast bar solution for any galaxy. We have not observed any significant trend between$\cal{R}$ and the galaxy morphological type. Our results indicate that independent of the Hubble type, bars have been formed and then evolve as fast rotators. This observational result will constrain the scenarios of formation and evolution of bars proposed by numerical simulations.Comment: 17 pages, 10 figures, accepted for publication in A&

Radiological Study of Water for Human Use and Consumption in Rural Areas of the Central Zone of the State of Veracruz, Mexico

A study and spatiotemporal radiological characterization of water for human use and consumption in the main rural populations of the center of the State of Veracruz was carried out, covering 22 municipalities. The objective was to estimate the annual effective dose as a function of the concentration of gross alpha and beta activity. For this purpose, a low background proportional flux detection system calibrated with NIST-traceable radioactive standards was used. Sampling included only wells, springs, and lagoons in rural areas that supply water to these populations. The decision was based on the fact that these do not have a physicochemical treatment and was carried out during the dry and rainy seasons, which became factors of impact on the radiological material. The analysis included the results of 195 samples from 22 municipalities which showed ranges in the gross alpha of 0.052-0.95 BqL-1 with a mean of 0.376 ±0.101BqL-1 and a gross beta of 0.034-1.48 BqL-1 with a mean of 0.389 ±0.108 BqL-1. The comparison of the values obtained with respect to those of other countries and their complement with analysis of variance showed that there was a significant difference, particularly, for the results of gross alpha in the municipality of Alto Lucero de Gutierrez Barrios and gross beta in Nautla and Tecolutla in dry and rainy seasons (at a probability of p≤0.05 with the Tukey-Kramer HSD statistical test). A correlation between gross alpha and gross beta was also performed with an r of -0.18 and -0.44 in dry and rainy seasons. This means that among the radionuclides, the major sources of beta radiation are uranium and thorium decay series radionuclides. For the determination of gross alpha, the municipalities in the mountainous zones showed lower values of this activity than the municipalities in the coastal zone. Gross alpha activity values of 0.95 ± 0.11 BqL-1 were detected in the municipality of Alto Lucero de Gutiérrez Barrios in the locality of Arroyo Agrio, which exceeded the limit of the Official Mexican Standard

The intrinsic shape of galaxy bulges

The knowledge of the intrinsic three-dimensional (3D) structure of galaxy components provides crucial information about the physical processes driving their formation and evolution. In this paper I discuss the main developments and results in the quest to better understand the 3D shape of galaxy bulges. I start by establishing the basic geometrical description of the problem. Our understanding of the intrinsic shape of elliptical galaxies and galaxy discs is then presented in a historical context, in order to place the role that the 3D structure of bulges play in the broader picture of galaxy evolution. Our current view on the 3D shape of the Milky Way bulge and future prospects in the field are also depicted.Comment: Invited Review to appear in "Galactic Bulges" Editors: Laurikainen E., Peletier R., Gadotti D. Springer Publishing. 24 pages, 7 figure

Effective forces in colloidal mixtures: from depletion attraction to accumulation repulsion

Computer simulations and theory are used to systematically investigate how the effective force between two big colloidal spheres in a sea of small spheres depends on the basic (big-small and small-small) interactions. The latter are modeled as hard-core pair potentials with a Yukawa tail which can be both repulsive or attractive. For a repulsive small-small interaction, the effective force follows the trends as predicted by a mapping onto an effective non-additive hard-core mixture: both a depletion attraction and an accumulation repulsion caused by small spheres adsorbing onto the big ones can be obtained depending on the sign of the big-small interaction. For repulsive big-small interactions, the effect of adding a small-small attraction also follows the trends predicted by the mapping. But a more subtle ``repulsion through attraction'' effect arises when both big-small and small-small attractions occur: upon increasing the strength of the small-small interaction, the effective potential becomes more repulsive. We have further tested several theoretical methods against our computer simulations: The superposition approximation works best for an added big-small repulsion, and breaks down for a strong big-small attraction, while density functional theory is very accurate for any big-small interaction when the small particles are pure hard-spheres. The theoretical methods perform most poorly for small-small attractions.Comment: submitted to PRE; New version includes an important quantitative correction to several of the simulations. The main conclusions remain unchanged thoug

Estimation of Admission D-dimer Cut-off Value to Predict Venous Thrombotic Events in Hospitalized COVID-19 Patients: Analysis of the SEMI-COVID-19 Registry

Background: Venous thrombotic events (VTE) are frequent in COVID-19, and elevated plasma D-dimer (pDd) and dyspnea are common in both entities. Objective: To determine the admission pDd cut-off value associated with in-hospital VTE in patients with COVID-19. Methods: Multicenter, retrospective study analyzing the at-admission pDd cut-off value to predict VTE and anticoagulation intensity along hospitalization due to COVID-19. Results: Among 9386 patients, 2.2% had VTE: 1.6% pulmonary embolism (PE), 0.4% deep vein thrombosis (DVT), and 0.2% both. Those with VTE had a higher prevalence of tachypnea (42.9% vs. 31.1%; p = 0.0005), basal O2 saturation <93% (45.4% vs. 33.1%; p = 0.0003), higher at admission pDd (median [IQR]: 1.4 [0.6–5.5] vs. 0.6 [0.4–1.2] µg/ml; p < 0.0001) and platelet count (median [IQR]: 208 [158–289] vs. 189 [148–245] platelets × 109/L; p = 0.0013). A pDd cut-off of 1.1 µg/ml showed specificity 72%, sensitivity 49%, positive predictive value (PPV) 4%, and negative predictive value (NPV) 99% for in-hospital VTE. A cut-off value of 4.7 µg/ml showed specificity of 95%, sensitivity of 27%, PPV of 9%, and NPV of 98%. Overall mortality was proportional to pDd value, with the lowest incidence for each pDd category depending on anticoagulation intensity: 26.3% for those with pDd >1.0 µg/ml treated with prophylactic dose (p < 0.0001), 28.8% for pDd for patients with pDd >2.0 µg/ml treated with intermediate dose (p = 0.0001), and 31.3% for those with pDd >3.0 µg/ml and full anticoagulation (p = 0.0183). Conclusions: In hospitalized patients with COVID-19, a pDd value greater than 3.0 µg/ml can be considered to screen VTE and to consider full-dose anticoagulation. © 2021, Society of General Internal Medicine