Genome-wide association study identifies genetic variants underlying footrot in Portuguese Merino sheep.

BACKGROUND: Ovine footrot caused by Dichelobacter nodosus (D. nodosus) is a contagious disease with serious economic and welfare impacts in sheep production systems worldwide. A better understanding of the host genetic architecture regarding footrot resistance/susceptibility is crucial to develop disease control strategies that efficiently reduce infection and its severity. A genome-wide association study was performed using a customized SNP array (47,779 SNPs in total) to identify genetic variants associated to footrot resistance/susceptibility in two Portuguese native breeds, i.e. Merino Branco and Merino Preto, and a population of crossbred animals. A cohort of 1375 sheep sampled across 17 flocks, located in the Alentejo region (southern Portugal), was included in the analyses. RESULTS: Phenotypes were scored from 0 (healthy) to 5 (severe footrot) based on visual inspection of feet lesions, following the Modified Egerton System. Using a linear mixed model approach, three SNPs located on chromosome 24 reached genome-wide significance after a Bonferroni correction (p < 0.05). Additionally, six genome-wide suggestive SNPs were identified each on chromosomes 2, 4, 7, 8, 9 and 15. The annotation and KEGG pathway analyses showed that these SNPs are located within regions of candidate genes such as the nonsense mediated mRNA decay associated PI3K related kinase (SMG1) (chromosome 24) and the RALY RNA binding protein like (RALYL) (chromosome 9), both involved in immunity, and the heparan sulfate proteoglycan 2 (HSPG2) (chromosome 2) and the Thrombospodin 1 (THBS1) (chromosome 7) implicated in tissue repair and wound healing processes. CONCLUSION: This is the first attempt to identify molecular markers associated with footrot in Portuguese Merino sheep. These findings provide relevant information on a likely genetic association underlying footrot resistance/susceptibility and the potential candidate genes affecting this trait. Genetic selection strategies assisted on the information obtained from this study could enhance Merino sheep-breeding programs, in combination with farm management strategies, for a more effective and sustainable long-term solution for footrot control.

Clinical characteristics and outcomes of aortic prosthetic valve endocarditis: comparison between transcatheter and surgical bioprostheses.

PURPOSE: Most data regarding infective endocarditis (IE) after transcatheter aortic valve implantation (TAVI) comes from TAVI registries, rather than IE dedicated cohorts. The objective of our study was to compare the clinical and microbiological profile, imaging features and outcomes of patients with IE after SAVR with a biological prosthetic valve (IE-SAVR) and IE after TAVI (IE-TAVI) from 6 centres with an Endocarditis Team (ET) and broad experience in IE. METHODS: Retrospective analysis of prospectively collected data. From the time of first TAVI implantation in each centre to March 2021, all consecutive patients admitted for IE-SAVR or IE-TAVI were prospectively enrolled. Follow-up was monitored during admission and at 12 months after discharge. RESULTS: 169 patients with IE-SAVR and 41 with IE-TAVI were analysed. Early episodes were more frequent among IE-TAVI. Clinical course during hospitalization was similar in both groups, except for a higher incidence of atrioventricular block in IE-SAVR. The most frequently causative microorganisms were S. epidermidis, Enterococcus spp. and S. aureus in both groups. Periannular complications were more frequent in IE-SAVR. Cardiac surgery was performed in 53.6% of IE-SAVR and 7.3% of IE-TAVI (p=0.001), despite up to 54.8% of IE-TAVI patients had an indication. No differences were observed about death during hospitalization (32.7% vs 35.0%), and at 1-year follow-up (41.8% vs 37.5%), regardless of whether the patient underwent surgery or not. CONCLUSION: Patients with IE-TAVI had a higher incidence of early prosthetic valve IE. Compared to IE-SAVR, IE-TAVI patients underwent cardiac surgery much less frequently, despite having surgical indications. However, in-hospital and 1-year mortality rate was similar between both groups.

Unraveling the Catalytic Mechanism of ß-Cyclodextrin in the Vitamin D Formation.

Previous experimental studies have shown that the isomerization reaction of previtamin D3 (PreD3) to vitamin D3 (VitD3) is accelerated 40-fold when it takes place within a ß-cyclodextrin dimer, in comparison to the reaction occurring in conventional isotropic solutions. In this study, we employ quantum mechanics-based molecular dynamics (MD) simulations and statistical multistructural variational transition state theory to unveil the origin of this acceleration. We find that the conformational landscape in the PreD3 isomerization is highly dependent on whether the system is encapsulated. In isotropic media, the triene moiety of the PreD3 exhibits a rich torsional flexibility. However, when encapsulated, such a flexibility is limited to a more confined conformational space. In both scenarios, our calculated rate constants are in close agreement with experimental results and allow us to identify the PreD3 flexibility restriction as the primary catalytic factor. These findings enhance our understanding of VitD3 isomerization and underscore the significance of MD and environmental factors in biochemical modeling.

Effect of temperature on the gas-phase reaction of CH3CN with OH radicals: experimental (T = 11.7-177.5 K) and computational (T = 10-400 K) kinetic study.

Acetonitrile (CH3CN) is present in the interstellar medium (ISM) in a variety of environments. However, at the ultracold temperatures of the ISM, radical-molecule reactions are not widely investigated because of the experimental handicap of getting organic molecules in the gas phase by conventional techniques. The CRESU (French acronym for Reaction Kinetics in a Uniform Supersonic Flow) technique solves this problem. For this reason, we present in this work the kinetic study of the gas-phase reaction of CH3CN with one of the most ubiquitous radicals, the hydroxyl (OH) radical, as a function of temperature (11.7-177.5 K). The kinetic technique employed to investigate the CH3CN + OH reaction was the pulsed laser photolysis-laser induced fluorescence. The rate coefficient for this reaction k(T) has been observed to drastically increase from 177.5 K to 107.0 K (about 2 orders of magnitude), while the increase in k(T) from 107.0 K to 11.7 K was milder (around 4 times). The temperature dependent expressions for k(T) are provided in the two distinct T-ranges, excluding the upper limit obtained for k(177.5 K): In addition, the rate coefficients estimated by the canonical competitive unified statistical (CCUS) theory show a similar behaviour to the experimental results, when evaluated within the high-pressure limit. This is consistent with the experimentally observed independence of k(T) with total gas density at selected temperatures. Astrochemical networks, such as the KIDA database or UMIST, do not include the CH3CN + OH reaction as a potential depletion process for acetonitrile in the ISM because the current studies predict very low rate coefficients at IS temperatures. According to the model (T = 10 K), the impact of the titled reaction on the abundances of CH3CN appears to be negligible in dark molecular clouds of the ISM (∼1% of the total depletion reactions included in UMIST network). With respect to the potential formation of the CH2CN radical in those environments, even in the most favourable scenario, where this radical could be formed in a 100% yield from the CH3CN + OH reaction, this route would only contribute around 2% to the current assumed formation routes by the UMIST network.

The modified Nice knot has improved mechanical performance compared to the cinch stitch for meniscal root repair.

PURPOSE: According to previous biomechanical studies, the success of meniscus root repair depends on the suture-meniscus interface and optimisation of this procedure seems to be critical. A progressive, reliable and adjustable knot has numerous advantages in meniscal repair since the surgeon can adapt and meticulously tune the final strength of the fixation. We hypothesised that a single passage of one tape at two different points of the posterior meniscal root with a modified Nice knot configuration may allow similar or superior fixation for root repair compared to the cinch stitch suture technique. METHODS: Posterior root repair of medial and lateral meniscus was performed on 26 porcine knees. In group (A), two simple cinch stitches were applied, and in group (B), a modified Nice knot was used in a crossmatch configuration. For both groups, two passages through the meniscus with a 2-mm braided tape were used, and a single transosseous tibial tunnel technique was performed and tested in pull-out conditions. RESULTS: The modified Nice knot showed an improved biomechanical performance considering the maximum failure load for both the medial (600.7 ± 77.5 N) and lateral (686.1 ± 83.5 N) (p = 0.006) posterior root fixation when compared to a double cinch stitch (558.0 ± 123.9 N) and (629.0 ± 110.2 N) (p = 0.178) for medial and lateral fixation, respectively. The maximum stiffness was also higher for the modified Nice knot configuration for both medial (17.1 ± 1.5 vs. 13.3 ± 1.6 N/mm) and lateral meniscus (20.0 ± 2.6 vs. 13.8 ± 2.3 N/mm), being this difference statistically significative (p = 0.001). CONCLUSIONS: The modified Nice knot allowed better adaptation in the pull-out tests and presented higher fixation strength, stiffness and reproducibility, with lower standard deviation, being at the same time economically advantageous, since only one tape is needed. LEVEL OF EVIDENCE: Level III.

On a Closer Look of a Doppler Tolerant Noise Radar Waveform in Surveillance Applications.

The prevalence of Low Probability of Interception (LPI) and Low Probability of Exploitation (LPE) radars in contemporary Electronic Warfare (EW) presents an ongoing challenge to defense mechanisms, compelling constant advances in protective strategies. Noise radars are examples of LPI and LPE systems that gained substantial prominence in the past decade despite exhibiting a common drawback of limited Doppler tolerance. The Advanced Pulse Compression Noise (APCN) waveform is a stochastic radar signal proposed to amalgamate the LPI and LPE attributes of a random waveform with the Doppler tolerance feature inherent to a linear frequency modulation. In the present work, we derive closed-form expressions describing the APCN signal's ambiguity function and spectral containment that allow for a proper analysis of its detection performance and ability to remove range ambiguities as a function of its stochastic parameters. This paper also presents a more detailed address of the LPI/LPE characteristic of APCN signals claimed in previous works. We show that sophisticated Electronic Intelligence (ELINT) systems that employ Time Frequency Analysis (TFA) and image processing methods may intercept APCN and estimate important parameters of APCN waveforms, such as bandwidth, operating frequency, time duration, and pulse repetition interval. We also present a method designed to intercept and exploit the unique characteristics of the APCN waveform. Its performance is evaluated based on the probability of such an ELINT system detecting an APCN radar signal as a function of the Signal-to-Noise Ratio (SNR) in the ELINT system. We evaluated the accuracy and precision of the random variables characterizing the proposed estimators as a function of the SNR. Results indicate a probability of detection close to 1 and show good performance, even for scenarios with a SNR slightly less than -10 dB. The contributions in this work offer enhancements to noise radar capabilities while facilitating improvements in ESM systems.

Acute complications in open/miss primary and revision thoracolumbar spine surgery: a descriptive study of the most common complications and treatment of choice.

PURPOSE: Main question The aim of this study is to describe and analyze the frequency of acute perioperative (intraoperatively and 30 days after) complications of open/MISS thoracolumbar spine surgery. Secondary questions A) Describe the treatment of choice for every kind of complication mentioned. B) Perform a bibliographic search and compare the complications described and their frequency with those studied in the manuscript. METHODS: A retrospective cohort of 816 patients undergoing spinal surgery over a two year period was analyzed. Acute complications of 59 patients are described whether those with a greater number of levels required longer periods of hospitalization. RESULTS: The frequency of acute complications was 7.2%. The most common was infection (2.7%), followed by dural tear (1.7%), and screw malpositioning (1%), which is consistent with the current literature. No statistically significant results were observed when comparing the mean length of hospital stay among patients operated on a greater number of levels compared to the rest (P: 0.344; 95% CI: -3.88-10.93). CONCLUSIONS: The subsidiary patient of spinal surgery is getting older and has more comorbidities, and therefore, has a higher risk of complications. Although there are models predicting the risk of complications, they are not used in routine clinical practice. It would be necessary to unify the main criteria and establish guidelines for risk detection and therapeutic algorithms based on new high-quality studies.

NIR-HSI as a tool to predict deoxynivalenol and fumonisins in maize kernels: a step forward in preventing mycotoxin contamination.

BACKGROUND: Maize is frequently contaminated with deoxynivalenol (DON) and fumonisins B1 (FB1) and B2 (FB2). In the European Union, these mycotoxins are regulated in maize and maize-derived products. To comply with these regulations, industries require a fast, economic, safe, non-destructive and environmentally friendly analysis method. RESULTS: In the present study, near-infrared hyperspectral imaging (NIR-HSI) was used to develop regression and classification models for DON, FB1 and FB2 in maize kernels. The best regression models presented the following root mean square error of cross validation and ratio of performance to deviation values: 0.848 mg kg-1 and 2.344 (DON), 3.714 mg kg-1 and 2.018 (FB1) and 2.104 mg kg-1 and 2.301 (FB2). Regarding classification, European Union legal limits for DON and FB1 + FB2 were selected as thresholds to classify maize kernels as acceptable or not. The sensitivity and specificity were 0.778 and 1 for the best DON classification model and 0.607 and 0.938 for the best FB1 + FB2 classification model. CONCLUSION: NIR-HSI can help reduce DON and fumonisins contamination in the maize food and feed chain. © 2024 The Authors. Journal of The Science of Food and Agriculture published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.

Risk Factors for Nontuberculous Mycobacteria Infections in Solid Organ Transplant Recipients: A Multinational Case-Control Study.

BACKGROUND: Risk factors for nontuberculous mycobacteria (NTM) infections after solid organ transplant (SOT) are not well characterized. Here we aimed to describe these factors. METHODS: Retrospective, multinational, 1:2 matched case-control study that included SOT recipients ≥12 years old diagnosed with NTM infection from 1 January 2008 to 31 December 2018. Controls were matched on transplanted organ, NTM treatment center, and post-transplant survival greater than or equal to the time to NTM diagnosis. Logistic regression on matched pairs was used to assess associations between risk factors and NTM infections. RESULTS: Analyses included 85 cases and 169 controls (59% male, 88% White, median age at time of SOT of 54 years [interquartile range {IQR} 40-62]). NTM infection occurred in kidney (42%), lung (35%), heart and liver (11% each), and pancreas transplant recipients (1%). Median time from transplant to infection was 21.6 months (IQR 5.3-55.2). Most underlying comorbidities were evenly distributed between groups; however, cases were older at the time of NTM diagnosis, more frequently on systemic corticosteroids and had a lower lymphocyte count (all P < .05). In the multivariable model, older age at transplant (adjusted odds ratio [aOR] 1.04; 95 confidence interval [CI], 1.01-1.07), hospital admission within 90 days (aOR, 3.14; 95% CI, 1.41-6.98), receipt of antifungals (aOR, 5.35; 95% CI, 1.7-16.91), and lymphocyte-specific antibodies (aOR, 7.73; 95% CI, 1.07-56.14), were associated with NTM infection. CONCLUSIONS: Risk of NTM infection in SOT recipients was associated with older age at SOT, prior hospital admission, receipt of antifungals or lymphocyte-specific antibodies. NTM infection should be considered in SOT patients with these risk factors.

HLA-G 14 bp Ins/Del (rs66554220) Variant Is Not Associated with Breast Cancer in Women from Western Mexico.

HLA-G is a physiology and pathologic immunomodulator detrimentally related to cancer. Its gene is heavily transcriptionally and post-transcriptionally regulated by variants located in regulator regions like 3'UTR, being the most studied Ins/Del of 14-bp (rs66554220), which is known to influence the effects of endogen cell factors; nevertheless, the reports are discrepant and controversial. Herein, the relationship of the 14-bp Ins/Del variant (rs66554220) with breast cancer (BC) and its clinical characteristics were analyzed in 182 women with non-familial BC and 221 disease-free women as a reference group. Both groups from western Mexico and sex-age-matched (sm-RG). The rs66554220 variant was amplified by SSP-PCR and the fragments were visualized in polyacrylamide gel electrophoresis. The variant rs66554220 was not associated with BC in our population. However, we suggest the Ins allele as a possible risk factor for developing BC at clinical stage IV (OR = 3.05, 95% CI = 1.16-7.96, p = 0.01); nevertheless, given the small stratified sample size (n = 11, statistical power = 41%), this is inconclusive. In conclusion, the 14-bp Ins/Del (rs66554220) variant of HLA-G is not associated with BC in the Mexican population, but might be related to advanced breast tumors. Further studies are required.

Gas-phase formation of glycolonitrile in the interstellar medium.

Our automated reaction discovery program, AutoMeKin, has been utilized to investigate the formation of glycolonitrile (HOCH2CN) in the gas phase under the low temperatures of the interstellar medium (ISM). The feasibility of a proposed pathway depends on the absence of barriers above the energy of reactants and the availability of the suggested precursors in the ISM. Based on these criteria, several radical-radical reactions and a radical-molecule reaction have been identified as viable formation routes in the ISM. Among the radical-radical reactions, OH + CH2CN appears to be the most relevant, considering the energy of the radicals and its ability to produce glycolonitrile in a single step. However, our analysis reveals that this reaction produces hydrogen isocyanide (HNC) and formaldehyde (CH2O), with rate coefficients ranging from (7.3-11.5) × 10-10 cm3 molecule-1 s-1 across the temperature range of 10-150 K. Furthermore, the identification of this remarkably efficient pathway for HNC elimination from glycolonitrile significantly broadens the possibilities for any radical-radical mechanism proposed in our research to be considered as a feasible pathway for the formation of HNC in the ISM. This finding is particularly interesing given the persistently unexplained overabundance of hydrogen isocyanide in the ISM. Among the radical-molecule reactions investigated, the most promising one is OH + CH2CHNH, which forms glycolonitrile and atomic hydrogen with rate coefficients in the range (0.3-6.6) × 10-10 cm3 molecule-1 s-1 within the 10-150 K temperature range. Our calculations indicate that the formation of both hydrogen isocyanide and glycolonitrile is efficient under the harsh conditions of the ISM.

Equilibrium structures of selenium compounds: The torsionally flexible molecule of selenophenol.

The equilibrium structure of selenophenol has been investigated using rotational spectroscopy and high-level quantum mechanical calculations, offering electronic and structural insight into the scarcely studied selenium compounds. The jet-cooled broadband microwave spectrum was measured in the 2-8 GHz cm-wave region using broadband (chirped-pulse) fast-passage techniques. Additional measurements up to 18 GHz used narrow-band impulse excitation. Spectral signatures were obtained for six isotopic species of selenium (80Se, 78Se, 76Se, 82Se, 77Se, and 74Se), together with different monosubstituted 13C species. The (unsplit) rotational transitions associated with the non-inverting µa-dipole selection rules could be partially reproduced with a semirigid rotor model. However, the internal rotation barrier of the selenol group splits the vibrational ground state into two subtorsional levels, doubling the dipole-inverting µb transitions. The simulation of the double-minimum internal rotation gives a very low barrier height (B3PW91: 42 cm-1), much smaller than for thiophenol (277 cm-1). A monodimensional Hamiltonian then predicts a huge vibrational separation of 72.2 GHz, justifying the non-observation of µb transitions in our frequency range. The experimental rotational parameters were compared with different MP2 and density functional theory calculations. The equilibrium structure was determined using several high-level ab initio calculations. A final Born-Oppenheimer (reBO) structure was obtained at the coupled-cluster CCSD(T)_ae/cc-wCVTZ level of theory, including small corrections for the wCVTZ → wCVQZ basis set enlargement calculated at the MP2 level. The mass-dependent method with predicates was used to produce an alternative rm(2) structure. The comparison between the two methods confirms the high accuracy of the reBO structure and offers information on other chalcogen-containing molecules.

Machine Learning Quantification of Intraepithelial Tumor-Infiltrating Lymphocytes as a Significant Prognostic Factor in High-Grade Serous Ovarian Carcinomas.

The prognostic and predictive role of tumor-infiltrating lymphocytes (TILs) has been demonstrated in various neoplasms. The few publications that have addressed this topic in high-grade serous ovarian carcinoma (HGSOC) have approached TIL quantification from a semiquantitative standpoint. Clinical correlation studies, therefore, need to be conducted based on more accurate TIL quantification. We created a machine learning system based on H&E-stained sections using 76 molecularly and clinically well-characterized advanced HGSOC. This system enabled immune cell classification. These immune parameters were subsequently correlated with overall survival (OS) and progression-free survival (PFI). An intense colonization of the tumor cords by TILs was associated with a better prognosis. Moreover, the multivariate analysis showed that the intraephitelial (ie) TILs concentration was an independent and favorable prognostic factor both for OS (p = 0.02) and PFI (p = 0.001). A synergistic effect between complete surgical cytoreduction and high levels of ieTILs was evidenced, both in terms of OS (p = 0.0005) and PFI (p = 0.0008). We consider that digital analysis with machine learning provided a more accurate TIL quantification in HGSOC. It has been demonstrated that ieTILs quantification in H&E-stained slides is an independent prognostic parameter. It is possible that intraepithelial TIL quantification could help identify candidate patients for immunotherapy.

Revealing Internal Rotation and 14N Nuclear Quadrupole Coupling in the Atmospheric Pollutant 4-Methyl-2-nitrophenol: Interplay of Microwave Spectroscopy and Quantum Chemical Calculations.

The structure and interactions of oxygenated aromatic molecules are of atmospheric interest due to their toxicity and as precursors of aerosols. Here, we present the analysis of 4-methyl-2-nitrophenol (4MNP) using chirped pulse and Fabry-Pérot Fourier transform microwave spectroscopy in combination with quantum chemical calculations. The rotational, centrifugal distortion, and 14N nuclear quadrupole coupling constants of the lowest-energy conformer of 4MNP were determined as well as the barrier to methyl internal rotation. The latter has a value of 106.4456(8) cm-1, significantly larger than those from related molecules with only one hydroxyl or nitro substituent in the same para or meta positions, respectively, as 4MNP. Our results serve as a basis to understand the interactions of 4MNP with atmospheric molecules and the influence of the electronic environment on methyl internal rotation barrier heights.

Association of the HLA-G rs66554220 variant with non-segmental vitiligo and its clinical features in Northwestern Mexico population.

Introduction: The HLA-G molecule functions as a critical immunomodulatory checkpoint, its expression is significantly associated with pathological processes that may be responsible in part for autoimmune conditions such as non-segmental vitiligo (NS-V), characterized by chronic skin depigmentation. In this sense, the rs66554220 (14 bp ID) variant located in the 3'UTR, implicated in the regulation of HLA-G production, is associated with autoimmune diseases. Aim: To evaluate the role of the HLA-G rs66554220 variant in NS-V and its clinical features in Northwestern Mexicans. Material and methods: We genotyped the rs66554220 variant by SSP-PCR in 197 NS-V patients and 198 age-sex matched non-related healthy individuals (HI). Results: Del allele and genotype Del/Ins were the most prevalent in both study groups (NS-V/HI = 56%/55% and 46.70%/46.46%, respectively). Despite lacking association between the variant and NS-V, we found an association of the Ins allele in different inheritance models with familial clustering, onset of the illness, universal clinical subtype and Koebner's phenomenon. Conclusions: The rs66554220 (14 bp ID) variant is not a risk factor for NS-V in the Mexican population studied. To our knowledge, this is the first report about the topic in the Mexican population and worldwide that includes clinical features related with this HLA-G genetic variant.

Short communication: A simple and accurate method of measuring the zeta-potential of microfluidic channels.

We describe an improved method for determining the electroosmotic mobility and zeta potential of surfaces based on a current-monitoring method. This technique eliminates the requirement for measurements of channel dimensions and sample conductivities, leading to a simple high precision measurement. The zeta potential of PDMS is measured for native surfaces and surfaces treated with a nonionic surfactant in low-conductivity electrolytes.

Wall Repulsion of Charged Colloidal Particles during Electrophoresis in Microfluidic Channels.

Electrophoresis describes the motion of charged particles suspended in electrolytes when subjected to an external electric field. Previous experiments have shown that particles undergoing electrophoresis are repelled from nearby channel walls, contrary to the standard description of electrophoresis that predicts no hydrodynamic repulsion. Dielectrophoretic (DEP) repulsive forces have been commonly invoked as the cause of this wall repulsion. We show that DEP forces can only account for this wall repulsion at high frequencies of applied electric field. In the presence of a low-frequency field, quadrupolar electro-osmotic flows are observed around the particles. We experimentally demonstrate that these hydrodynamic flows are the cause of the widely observed particle-wall interaction. This hydrodynamic wall repulsion should be considered in the design and application of electric-field-driven manipulation of particles in microfluidic devices.

Risk-prone territories for spreading tuberculosis, temporal trends and their determinants in a high burden city from São Paulo State, Brazil.

OBJECTIVES: To identify risk-prone areas for the spread of tuberculosis, analyze spatial variation and temporal trends of the disease in these areas and identify their determinants in a high burden city. METHODS: An ecological study was carried out in Ribeirão Preto, São Paulo, Brazil. The population was composed of pulmonary tuberculosis cases reported in the Tuberculosis Patient Control System between 2006 and 2017. Seasonal Trend Decomposition using the Loess decomposition method was used. Spatial and spatiotemporal scanning statistics were applied to identify risk areas. Spatial Variation in Temporal Trends (SVTT) was used to detect risk-prone territories with changes in the temporal trend. Finally, Pearson's Chi-square test was performed to identify factors associated with the epidemiological situation in the municipality. RESULTS: Between 2006 and 2017, 1760 cases of pulmonary tuberculosis were reported in the municipality. With spatial scanning, four groups of clusters were identified with relative risks (RR) from 0.19 to 0.52, 1.73, 2.07, and 2.68 to 2.72. With the space-time scan, four clusters were also identified with RR of 0.13 (2008-2013), 1.94 (2010-2015), 2.34 (2006 to 2011), and 2.84 (2014-2017). With the SVTT, a cluster was identified with RR 0.11, an internal time trend of growth (+ 0.09%/year), and an external time trend of decrease (- 0.06%/year). Finally, three risk factors and three protective factors that are associated with the epidemiological situation in the municipality were identified, being: race/brown color (OR: 1.26), without education (OR: 1.71), retired (OR: 1.35), 15 years or more of study (OR: 0.73), not having HIV (OR: 0.55) and not having diabetes (OR: 0.35). CONCLUSION: The importance of using spatial analysis tools in identifying areas that should be prioritized for TB control is highlighted, and greater attention is necessary for individuals who fit the profile indicated as "at risk" for the disease.

An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers.

This work presents a protocol designed to study hydrogen abstraction reactions by atomic hydrogen in molecules with multiple conformations. The protocol starts with the search and location of the conformers of the equilibrium structures using the TorsiFlex program. By a simple modification of the starting geometry of reactants, a Python script generates the input for the hydrogen abstraction transition states. Initially, the search of the stationary points (reactants and transition states) is carried out at a low-level employing firstly a preconditioned search and secondly a random search. The low-level conformers were reoptimized using a higher level electronic structure method. This information allows the evaluation of the multistructural harmonic-oscillator partition functions, which are corrected for zero-point energy anharmonicity by the hybrid degeneracy-corrected second-order vibrational perturbation theory and for torsional anharmonicity by the multistructural torsional method, as implemented in the MsTor program. The structural information of the stationary points is used by Pilgrim to evaluate the multipath canonical variational transition state theory thermal rate constants with multidimensional small-curvature corrections for tunneling. Therefore, the thermal rate constants include variational (recrossing) and tunneling effects in addition to the effect of multiple conformations on the thermal rate constants. These features grant the applicability of the method to a wide range of temperatures. The method was applied to each of the hydrogen abstraction sites of the four isomers of butanol. The methodology employed allowed us to calculate the thermal rate constants in the temperature range of 250-2500 K and to accurately fit them to analytical expressions. The variety of abstraction sites shows that the protocol is robust and that it can be employed to study hydrogen abstraction reactions in molecules containing carbon and oxygen as heavy atoms.

Correction: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers.

Correction for 'An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers' by David Ferro-Costas et al., Phys. Chem. Chem. Phys., 2022, DOI: 10.1039/d1cp03928h.