NeoSLAM: Long-Term SLAM Using Computational Models of the Brain.

Simultaneous Localization and Mapping (SLAM) is a fundamental problem in the field of robotics, enabling autonomous robots to navigate and create maps of unknown environments. Nevertheless, the SLAM methods that use cameras face problems in maintaining accurate localization over extended periods across various challenging conditions and scenarios. Following advances in neuroscience, we propose NeoSLAM, a novel long-term visual SLAM, which uses computational models of the brain to deal with this problem. Inspired by the human neocortex, NeoSLAM is based on a hierarchical temporal memory model that has the potential to identify temporal sequences of spatial patterns using sparse distributed representations. Being known to have a high representational capacity and high tolerance to noise, sparse distributed representations have several properties, enabling the development of a novel neuroscience-based loop-closure detector that allows for real-time performance, especially in resource-constrained robotic systems. The proposed method has been thoroughly evaluated in terms of environmental complexity by using a wheeled robot deployed in the field and demonstrated that the accuracy of loop-closure detection was improved compared with the traditional RatSLAM system.

Cooperative-PHD Tracking Based on Distributed Sensors for Naval Surveillance Area.

Brazil has an extensive coastline and Exclusive Economic Zone (EEZ) area, which are of high economic and strategic importance. A Maritime Surveillance System becomes necessary to provide information and data to proper authorities, and target tracking is crucial. This paper focuses on a multitarget tracking application to a large-scale maritime surveillance system. The system is composed of a sensor network distributed over an area of interest. Due to the limited computational capabilities of nodes, the sensors send their tracking data to a central station, which is responsible for gathering and processing information obtained by the distributed components. The local Multitarget Tracking (MTT) algorithm employs a random finite set approach, which adopts a Gaussian mixture Probability Hypothesis Density (PHD) filter. The proposed data fusion scheme, utilized in the central station, consists of an additional step of prune & merge to the original GM PHD filter algorithm, which is the main contribution of this work. Through simulations, this study illustrates the performance of the proposed algorithm with a network composed of two stationary sensors providing the data. This solution yields a better tracking performance when compared to individual trackers, which is attested by the Optimal Subpattern Assignment (OSPA) metric and its location and cardinality components. The presented results illustrate the overall performance improvement attained by the proposed solution. Moreover, they also stress the need to resort to a distributed sensor network to tackle real problems related to extended targets.

Development of Biotechnological Photosensitizers for Photodynamic Therapy: Cancer Research and Treatment-From Benchtop to Clinical Practice.

Photodynamic therapy (PDT) is a noninvasive therapeutic approach that has been applied in studies for the treatment of various diseases. In this context, PDT has been suggested as a new therapy or adjuvant therapy to traditional cancer therapy. The mode of action of PDT consists of the generation of singlet oxygen (¹O2) and reactive oxygen species (ROS) through the administration of a compound called photosensitizer (PS), a light source, and molecular oxygen (3O2). This combination generates controlled photochemical reactions (photodynamic mechanisms) that produce ROS, such as singlet oxygen (¹O2), which can induce apoptosis and/or cell death induced by necrosis, degeneration of the tumor vasculature, stimulation of the antitumor immune response, and induction of inflammatory reactions in the illuminated region. However, the traditional compounds used in PDT limit its application. In this context, compounds of biotechnological origin with photosensitizing activity in association with nanotechnology are being used in PDT, aiming at its application in several types of cancer but with less toxicity toward neighboring tissues and better absorption of light for more aggressive types of cancer. In this review, we present studies involving innovatively developed PS that aimed to improve the efficiency of PDT in cancer treatment. Specifically, we focused on the clinical translation and application of PS of natural origin on cancer.

Assigning XPS features in B,N-doped graphene: input from ab initio quantum chemical calculations.

Ab initio quantum chemical calculations using large enough cluster models have been used to predict the core level binding energies of B(1s) and N(1s), including initial and final state effects, in several possible atomic arrangements in B,N-codoped graphene, such as isolated atoms, different types of B,N pairs and BN domains. To a large extent, the observed trends are dominated by initial state effects that support assigning the experimental features to the neutral samples. For the BN domains the present theoretical results are in full agreement with the experimental assignment thus providing support to the rest of the assignments. In particular, the present results strongly suggest that some of the features observed in the experiments are likely to correspond to isolated B or N atoms in graphene and, others fit well to the prediction corresponding to different types of B,N pairs. The importance of having an unambiguous, rigorous way to assign experimental features is emphasized.

Volumetric BMD by 3D-DXA and Trabecular Bone Score in Adults With Down Syndrome.

Adults with Down syndrome (DS) have lower bone mineral density (BMD) than the general population. The objective of our study was to describe bone mineral status in DS population through volumetric BMD (vBMD) and trabecular bone score (TBS). Retrospective study of 297 subjects recruited from the Adult DS Outpatient Clinic of a tertiary care hospital in Spain, who underwent a bone densitometry for clinical purposes between January 2010 and June 2015. vBMD determination and TBS analysis on conventional DXA (Hologic QDR 4500) densitometer were performed in this cohort. The mean (±SD) age of our population was 34.3 (±10.9) years; 51% were women. Trabecular vBMD at total hip and femoral neck was lower in males than in females (191.7 ± 48.4 mg/cm3 vs 206.9 ± 46.7 mg/cm3, p = 0.007, and 250.5 ± 70.1 mg/cm3 vs 275.7 ± 66.2 mg/cm3, p = 0.002, respectively). Trabecular and cortical vBMD decreased with age, but age decline in trabecular vBMD was more pronounced in males. Likewise, lumbar TBS declined with age being normal in 63%, low in 29% and very low in 8% of subjects with DS, without differences between sexes. TBS showed a positive correlation (r = 0.37; p < 0.001, Kappa index= 0.275) with conventional DXA lumbar Z-score. vBMD at the hip showed lower values in DS subjects than in the general population, especially in males. Moreover, TBS was also lower at lumbar spine. Therefore, both assessments could be used as complementary tools to areal BMD (Z-score) to assess bone status in DS subjects.

Forecasting COVID-19 cases based on a parameter-varying stochastic SIR model.

We address the prediction of the number of new cases and deaths for the coronavirus disease 2019 (COVID-19) over a future horizon from historical data (forecasting). We use a model-based approach based on a stochastic Susceptible-Infections-Removed (SIR) model with time-varying parameters, which captures the evolution of the disease dynamics in response to changes in social behavior, non-pharmaceutical interventions, and testing rates. We show that, in the presence of asymptomatic cases, such model includes internal parameters and states that cannot be uniquely identified solely on the basis of measurements of new cases and deaths, but this does not preclude the construction of reliable forecasts for future values of these measurements. Such forecasts and associated confidence intervals can be computed using an iterative algorithm based on nonlinear optimization solvers, without the need for Monte Carlo sampling. Our results have been validated on an extensive COVID-19 dataset covering the period from March through December 2020 on 144 regions around the globe.

The fate of Bacillus cereus and Geobacillus stearothermophilus during alkalization of cocoa as affected by alkali concentration and use of pre-roasted nibs.

Alkalization is a step of cocoa processing and consists of the use of alkali and high temperature to improve the sensorial and technological qualities of cocoa. Intense food processing can select spores, which can compromise safety and quality of the final product. Thus, the aim of this study was to evaluate the fate of B. cereus and G. stearothermophilus spores during the alkalization of pre-roasted (Pr) nibs (held at 120 °C) and unroasted (Ur) nibs (held at 90 °C) using potassium carbonate (0, 2, 4 and 6% w/w). In all conditions, log-linear inactivation kinetics with a tail was observed. The inactivation rate (kmax) for B. cereus varied from 0.065 to 1.67 min-1, whereas the kmax for G. stearothermophilus varied from 0.012 to 0.063 min-1. For both microorganisms, the lowest kmax values were observed during Ur nibs alkalization. The carbonate concentration increase promoted kmax values reduction. The highest tail values were observed for G. stearothermophilus in Ur nibs alkalization, reaching 3.04 log spores/g. Tail formation and low kmax values indicated that cocoa alkalization does not cause significant reductions on bacterial spore population. Therefore, the microbiological control should be primarily ensured by the raw material quality and by avoiding recontamination in the cocoa chain.

Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes.

The accuracy of post-B3LYP functionals is analyzed using an open-shell database of Cu(II) dinuclear complexes with well-defined experimental values of the magnetic coupling constants. This database provides a sound open-shell training set to be used to improve the fitting schemes in defining new functionals or when reparametrizing the existing ones. For a large set of representative hybrid exchange-correlation functionals, it is shown that the overall description of moderate-to-strong antiferromagnetic interactions is significantly more accurate than the description of ferromagnetic or weakly antiferromagnetic interactions. In the case of global hybrids, the most reliable ones have 25-40% Fock exchange with SOGGA and PBE0 being the most reliable and M06 the exception. For range-corrected hybrids, the long-range corrected CAM-B3LYP and ωB97XD provide acceptable results, and M11 is comparable but more erratic. It is concluded that the reliability of the calculated values is system- and range-dependent, and this fact introduces a serious warning on the blind use of a single functional to predict magnetic coupling constants. Hence, to extract acceptable magnetostructural correlations, a "standardization" of the method to be used is advised to choose the optimal functional.

Bone Mineral Density Distribution Curves in Spanish Adults With Down Syndrome.

According to reports from small-sized case series, adults with Down syndrome (DS) appear to have lower bone mineral density (BMD) than the general population. The objective of our study was to further characterize the bone mass acquisition curve in an adult DS population. This is a retrospective study of 297 adults with DS from the Adult Down Syndrome Outpatient Clinic of a tertiary care hospital in Madrid, Spain, who underwent a bone densitometry (Hologic QDR-4500W), for clinical purposes between January 2010 and June 2015. The mean age of our sample population was 34 yr (±10.9); 51% were women. Bone mass peak was reached earlier and was lower than the general population (around 20-25 yr), with almost parallel curves. The mean BMD was 0.715 ± 0.12 g/cm2 in femoral neck (FN) and 0.872 ± 0.11 g/cm2 in lumbar spine (LS). According to FN scores, 52% of the subjects were classified as osteopenic and 18% as osteoporotic. According to LS scores, frequencies were 54% and 25%, respectively. BMD was considered inadequate for the age (Z-score < -2 standard deviation) in 18% of the subjects at FN and 40% at LS. BMD at LS was significantly lower in males than in females (52% vs 38%, p < 0.001). Male DS subjects had a 2.58-fold (95% confidence interval: 1.57-4.25) higher risk of developing reduced BMD at LS than females. Persons with DS reach the bone mass peak earlier and this bone mass is lower than the general population. Among subjects with DS, male gender is a risk factor for developing low BMD, especially at LS.

Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.

Seven new hetero triply-bridged dinuclear Cu(II) compounds have been synthesized and characterized corresponding to a series with general formula [Cu(2)(L)(2)(µ-OH)(µ-OH(2))(µ-O(2)CR)]X(2) (where L = bpy = 2,2'-bipyridine, 4,4'-dmbpy = 4,4'-dimethyl-2,2'-bipyridine and 5,5'-dmbpy = 5,5'-dimethyl-2,2'-bipyridine; R = H for formate, CH(3) for acetate, CH(2)CH(3) for propionate and C(CH(3))(3) for trimethylacetate and X = CF(3)SO(3)(-) and ClO(4)(-)). All compounds exhibit ferromagnetic behavior with the experimental J values derived from magnetic susceptibility measurements being in the 73-104 cm(-1) range. The overall qualitative behavior is reproduced by state of the art density functional theory based methods. However, none of the functionals is able to reproduce the fine details along the series which constitutes an excellent benchmark for future developments.

New series of triply bridged dinuclear Cu(II) compounds: synthesis, crystal structure, magnetic properties, and theoretical study.

Five new triply bridged dinuclear Cu(II) compounds have been synthesized, and their magnetic properties have been measured and characterized. The magnetic coupling constants (J) of these compounds plus a previously structurally characterized compound of the same type have been derived by appropriate fitting of the experimentally measured molar susceptibility variation with the temperature. Two of the compounds are ferromagnetically coupled, and three are antiferromagnetically coupled with J values in the [+150, -40] cm(-1) range. The validity of the structural aggregate Addison's parameter as a qualitative magneto-structural correlation is confirmed. The origin of the magnetic interactions and the magnitude of the magnetic coupling have been analyzed by means of density functional theory-based calculations using a variety of state of the art exchange-correlation potentials. It is shown that the long-range separated LC-ωPBE provides the overall best agreement with experiment for this family as well as for a set of previously reported hetero triply bridged dinuclear Cu(II) compounds, especially for ferromagnetic systems.

Performance status and acute organ dysfunction influence hospital mortality in critically ill patients with cancer and suspected infection: a retrospective cohort analysis. / Funcionalidade e disfunções orgânicas agudas influenciam a mortalidade hospitalar de pacientes críticos com câncer e suspeita de infecção: análise retrospectiva de uma coorte.

OBJECTIVE: To evaluate how performance status impairment and acute organ dysfunction influence hospital mortality in critically ill patients with cancer who were admitted with suspected sepsis. METHODS: Data were obtained from a retrospective cohort of patients, admitted to an intensive care unit, with cancer and with a suspected infection who received parenteral antibiotics and underwent the collection of bodily fluid samples. We used logistic regression with hospital mortality as the outcome and the Sequential Organ Failure Assessment score, Eastern Cooperative Oncology Group status, and their interactions as predictors. RESULTS: Of 450 patients included, 265 (58.9%) died in the hospital. For patients admitted to the intensive care unit with lower Sequential Organ Failure Assessment (≤ 6), performance status impairment influenced the in-hospital mortality, which was 32% among those with no and minor performance status impairment and 52% among those with moderate and severe performance status impairment, p < 0.01. However, for those with higher Sequential Organ Failure Assessment (> 6), performance status impairment did not influence the in-hospital mortality (73% among those with no and minor impairment and 84% among those with moderate and severe impairment; p = 0.1). CONCLUSION: Performance status impairment seems to influence hospital mortality in critically ill cancer patients with suspected sepsis when they have less severe acute organ dysfunction at the time of intensive care unit admission.

OBJETIVO: Avaliar como a funcionalidade e a disfunção orgânica aguda influenciam a mortalidade hospitalar de pacientes oncológicos admitidos com suspeita de sepse. MÉTODOS: Os dados foram obtidos de uma coorte retrospectiva de pacientes oncológicos com suspeita de infecção admitidos em uma unidade de terapia intensiva. Estes receberam antibióticos por via parenteral e tiveram suas culturas coletadas. Utilizamos uma regressão logística, para avaliar a mortalidade hospitalar como desfecho, Sequential Organ Failure Assessment e Eastern Cooperative Oncology Group como preditores, além de suas interações. RESULTADOS: Dentre os 450 pacientes incluídos, 265 (58,9%) morreram no hospital. Para os pacientes admitidos na unidade de terapia intensiva com Sequential Organ Failure Assessment baixo (≤ 6), o comprometimento da funcionalidade influenciou a mortalidade hospitalar, que foi de 32% entre os pacientes sem comprometimento ou com comprometimento mínimo da funcionalidade e 52% entre os pacientes com comprometimento moderado e grave (p < 0,01). Nos pacientes com Sequential Organ Failure Assessment elevado (> 6), a funcionalidade não influenciou a mortalidade hospitalar (73% entre os pacientes sem comprometimento ou com comprometimento mínimo, e 84% entre os pacientes com comprometimento moderado e grave; p = 0,1). CONCLUSÃO: O comprometimento da funcionalidade parece influenciar a mortalidade hospitalar de pacientes oncológicos com suspeita de sepse sem disfunções orgânicas agudas ou que apresentem disfunções leves no momento da admissão na unidade de terapia intensiva.

Mortality and Life-Sustaining Therapy Decisions in Patients With Cancer and Acute Respiratory Failure Due to COVID-19 or Other Causes: An Observational Study.

It is unknown if patients with cancer and acute respiratory failure due to COVID-19 have different clinical or cancer-related characteristics, decisions to forgo life-sustaining therapies (LST), and mortality compared to patients with cancer and acute respiratory failure due to other causes. In a cohort study, we tested the hypothesis that COVID-19 was associated with increased in-hospital mortality and decreased decisions to forgo LST in patients with cancer and acute respiratory failure. We employed two multivariate logistic regression models. Propensity score matching was employed as sensitivity analysis. We compared 382 patients without COVID-19 with 65 with COVID-19. Patients with COVID-19 had better performance status, less metastatic tumors, and progressive cancer. In-hospital mortality of patients with COVID-19 was lower compared with patients without COVID-19 (46.2 vs. 74.6%; p < 0.01). However, the cause of acute respiratory failure (COVID-19 or other causes) was not associated with increased in-hospital mortality [adjusted odds ratio (OR) 1.27 (0.55-2.93; 95% confidence interval, CI)] in the adjusted model. The percentage of patients with a decision to forgo LST was lower in patients with COVID-19 (15.4 vs. 36.1%; p = 0.01). However, COVID-19 was not associated with decisions to forgo LST [adjusted OR 1.21 (0.44-3.28; 95% CI)] in the adjusted model. The sensitivity analysis confirmed the primary analysis. In conclusion, COVID-19 was not associated with increased in-hospital mortality or decreased decisions to forgo LST in patients with cancer and acute respiratory failure. These patients had better performance status, less progressive cancer, less metastatic tumors, and less organ dysfunctions upon intensive care unit (ICU) admission than patients with acute respiratory failure due to other causes.

Cancer-Related Characteristics Associated With Invasive Mechanical Ventilation or In-Hospital Mortality in Patients With COVID-19 Admitted to ICU: A Cohort Multicenter Study.

BACKGROUND: Coexistence of cancer and COVID-19 is associated with worse outcomes. However, the studies on cancer-related characteristics associated with worse COVID-19 outcomes have shown controversial results. The objective of the study was to evaluate cancer-related characteristics associated with invasive mechanical ventilation use or in-hospital mortality in patients with COVID-19 admitted to intensive care unit (ICU). METHODS: We designed a cohort multicenter study including adults with active cancer admitted to ICU due to COVID-19. Seven cancer-related characteristics (cancer status, type of cancer, metastasis occurrence, recent chemotherapy, recent immunotherapy, lung tumor, and performance status) were introduced in a multilevel logistic regression model as first-level variables and hospital was introduced as second-level variable (random effect). Confounders were identified using directed acyclic graphs. RESULTS: We included 274 patients. Required to undergo invasive mechanical ventilation were 176 patients (64.2%) and none of the cancer-related characteristics were associated with mechanical ventilation use. Approximately 155 patients died in hospital (56.6%) and poor performance status, measured with the Eastern Cooperative Oncology Group (ECOG) score was associated with increased in-hospital mortality, with odds ratio = 3.54 (1.60-7.88, 95% CI) for ECOG =2 and odds ratio = 3.40 (1.60-7.22, 95% CI) for ECOG = 3 to 4. Cancer status, cancer type, metastatic tumor, lung cancer, and recent chemotherapy or immunotherapy were not associated with in-hospital mortality. CONCLUSIONS: In patients with active cancer and COVID-19 admitted to ICU, poor performance status was associated with in-hospital mortality but not with mechanical ventilation use. Cancer status, cancer type, metastatic tumor, lung cancer, and recent chemotherapy or immunotherapy were not associated with invasive mechanical ventilation use or in-hospital mortality.

Toward the design of ferromagnetic molecular complexes: magnetostructural correlations in ferromagnetic triply bridged dinuclear Cu(II) compounds containing carboxylato and hydroxo bridges.

In the present work we present a comprehensive study of the magneto-structural correlations of a series of ferromagnetic triply heterobridged Cu(II) dinuclear compounds containing [Cu(2)(mu-O(2)CR)(mu-OH)(mu-X)(L)(2)](2+) ions (where X = OH(2), Cl(-), OMe(-) and L = bpy, phen, dpyam) which have the particularity of being all ferromagnetic. The present theoretical study, based on hybrid density functional theory (DFT) calculations, leads to strong conclusions about the role of the pentacoordination geometry of the Cu(II) ions (square base pyramidal (SP) or trigonal bipyramidal (TBP) coordination) and the nature of the third bridging ligand in determining the final value of the magnetic coupling constants in this series of compounds. These investigations point toward the existence of a maximum value for the ferromagnetic interaction and may offer some useful information to synthetic chemists aiming at obtaining new compounds with enhanced ferromagnetism.

[Baseline characteristics of nonagenarians hospitalised due to acute kidney injury compared to other age groups]. / Características basales de los pacientes nonagenarios ingresados por fracaso renal agudo en comparación con otros grupos etarios.

BACKGROUND: The increase in life expectancy leads to higher hospitalisation rates in elderly patients. The aim of this work is to study the characteristics of the population over 90 years of age that are admitted due to acute kidney injury (AKI). MATERIAL AND METHODS: A cross-sectional study was conducted that included all patients admitted to hospital with AKI in the years 2013 and 2014. Epidemiological characteristics, comorbidity, medication and baseline analytical data were collected, and a comparison was made between patients with age over 90 years-old and the others. RESULTS: A total of 1733 patients were included, of whom 264 (15%) were over 90 years-old. A significantly higher proportion of these patients were women. The most frequent cause of AKI in patients older than 90 years was functional (81%) (p < 0.001 compared to other age groups). The main cause of hospital admission was infection. In the group of over 90 years of age, a higher prevalence was found for arterial hypertension (p = 0.005), chronic kidney disease (p = 0.014), congestive heart failure (p = 0.006), and cognitive impairment (p < 0.0001). The baseline glomerular filtration rate by CKD-EPI was lower in the group of patients older than 90 years (p < 0.0001). Patients under 90 years admitted to hospital due to AKI, had a higher prevalence of diabetes mellitus (p < 0.001), dyslipidaemia (p < 0.001), history of neoplasia (p < 0.001), and a higher Barthel index (p < 0.0001). CONCLUSIONS: Nonagenarians admitted due to AKI have functional aetiology as the most common factor. These patients have a higher prevalence of hypertension, heart failure, chronic kidney disease, low functional status, and more cognitive impairment.

T helper type cytokines in sepsis: time-shared variance and correlation with organ dysfunction and hospital mortality.

OBJECTIVE: We evaluated the kinetics of cytokines belonging to the T helper1 (Th1), Th2, and Th17 profiles in septic patients, and their correlations with organ dysfunction and hospital mortality. METHODS: This was a prospective observational study in a cohort of septic patients admitted to the intensive care units (ICU) of three Brazilian general hospitals. A total of 104 septic patients and 53 health volunteers (controls) were included. Plasma samples were collected within the first 48h of organ dysfunction or septic shock (0D), after seven (D7) and 14 days (D14) of follow-up. The following cytokines were measured by flow cytometry: Interleukin-1ß (IL-1ß), IL-2, IL-6, IL-8, IL-10, IL-12/23p40, IL-17, IL-21, tumor necrosis factor-α (TNF-α), granulocyte-macrophage colony stimulating factor (GM-CSF), granulocyte colony-stimulating factor (G-CSF). RESULTS: IL-6, IL-8, G-CSF and IL-10 concentrations were higher in septic patients than in controls (p<0.001), while IL-12/23p40 presented higher levels in the controls (p=0.003). IL-6, IL-8 and IL-17 correlated with Sequential [Sepsis-related] Organ Failure Assessment (SOFA) D0, D1 and D3 (except for IL-6 at D0). IL-8 was associated with renal and cardiovascular dysfunction. In a mixed model analysis, IL-10 estimated means were lower in survivors than in deceased (p=0.014), while IL-21 had an estimated mean of 195.8pg/mL for survivors and 98.5 for deceased (p=0.03). Cytokines were grouped in four factors according to their kinetics over the three dosages (D0, D7, D14). Group 1 encompassed IL-6, IL-8, IL-10, IL-1ß, and G-CSF while Group 3 encompassed IL-17 and IL-12/23p40. Both correlated with SOFA (D0) (p=0.039 and p=0.003, respectively). IL-21 (Group 4) was higher in those who survived. IL-2, TNF-α and GM-CSF (Group 2) showed no correlation with outcomes. CONCLUSION: Inflammatory and anti-inflammatory cytokines shared co-variance in septic patients and were related to organ dysfunctions and hospital mortality.

Correction: Inflammation biomarkers in blood as mortality predictors in community-acquired pneumonia admitted patients: Importance of comparison with neutrophil count percentage or neutrophil-lymphocyte ratio.

[This corrects the article DOI: 10.1371/journal.pone.0173947.].

Accuracy of SOFA, qSOFA, and SIRS scores for mortality in cancer patients admitted to an intensive care unit with suspected infection.

PURPOSE: To compare the prognostic accuracy of Sequential Organ Failure Assessment (SOFA) and quick SOFA (qSOFA) with systemic inflammatory response syndrome (SIRS) criteria in critically ill cancer patients with suspected infection. METHODS: Data for 450 cancer patients admitted to an intensive care unit (ICU) in 2014 with a suspected infection were retrospectively analyzed. Sensitivity, specificity, and area under the receiver operating curve (AUC) values for SOFA, qSOFA, and SIRS criteria for ICU and hospital mortalities were calculated. Mortalities according to Sepsis-2 stratification (e.g., sepsis, severe sepsis, and septic shock) and Sepsis-3 stratification (e.g., infection, sepsis, and septic shock) were also compared. RESULTS: SOFA outperformed SIRS in predicting mortalities for ICU [(AUC, 0.76; 95% confidence interval (CI) 95%, 0.71-0.81) vs. (AUC, 0.62; 95% CI, 0.56-0.67), p < .01] and hospital [(AUC, 0.69; 95% CI, 0.65-0.74) vs. (AUC, 0.58; 95% CI, 0.52-0.63), p < .01)] patients. Similarly, qSOFA outperformed SIRS for both settings [(AUC, 0.71; 95% CI, 0.65-0.76, p = .02) vs. (AUC, 0.69; 95% CI, 0.64-0.74; p < .01), respectively]. CONCLUSIONS: SOFA and qSOFA were more sensitive and accurate than SIRS in predicting ICU and hospital mortality for critically ill cancer patients with suspected infection.

Assessing GW Approaches for Predicting Core Level Binding Energies.

Here we present a systematic study on the performance of different GW approaches: G0W0, G0W0 with linearized quasiparticle equation (lin-G0W0), and quasiparticle self-consistent GW (qsGW), in predicting core level binding energies (CLBEs) on a series of representative molecules comparing to Kohn-Sham (KS) orbital energy-based results. KS orbital energies obtained using the PBE functional are 20-30 eV lower in energy than experimental values obtained from X-ray photoemission spectroscopy (XPS), showing that any Koopmans-like interpretation of KS core level orbitals fails dramatically. Results from qsGW lead to CLBEs that are closer to experimental values from XPS, yet too large. For the qsGW method, the mean absolute error is about 2 eV, an order of magnitude better than plain KS PBE orbital energies and quite close to predictions from ΔSCF calculations with the same functional, which are accurate within ∼1 eV. Smaller errors of ∼0.6 eV are found for qsGW CLBE shifts, again similar to those obtained using ΔSCF PBE. The computationally more affordable G0W0 approximation leads to results less accurate than qsGW, with an error of ∼9 eV for CLBEs and ∼0.9 eV for their shifts. Interestingly, starting G0W0 from PBE0 reduces this error to ∼4 eV with a slight improvement on the shifts as well (∼0.4 eV). The validity of the G0W0 results is however questionable since only linearized quasiparticle equation results can be obtained. The present results pave the way to estimate CLBEs in periodic systems where ΔSCF calculations are not straightforward although further improvement is clearly needed.