Search

The application of artificial intelligence to chemistry usually focuses on the identification of good correlations between descriptors and a given property of interest. The descriptors often come from arbitrary sets, with the implicit assumption that the evaluation of a sufficiently wide range of descriptors will lead to a satisfactory choice. Recent work in our group has focused on applying statistical analysis to large amounts of DFT results with the goal of finding optimal descriptor sets for a given property, which we label as hidden descriptors. This article briefly discusses this treatment and the chemical knowledge that has been gained through its application in two different domains: metal-ligand bond strength in transition metal complexes, and energy barriers in bimolecular nucleophilic substitution reactions.

Submarine Groundwater Discharge (SGD) delivers nutrients to the coastal sea triggering phytoplankton blooms, eutrophication, and can also serve as a pathway for contaminants. Wastewater treatment plants (WWTP) including injection wells in coastal areas influence coastal aquifers and might impact the composition and magnitude of SGD fluxes. In tourist areas, wastewater treatment may be less efficient and larger in volume during high seasons, potentially impacting nutrient fluxes from SGD and exacerbating environmental impacts. This study analyzes the nutrient transfer from treated wastewater injection in karstic aquifers to the coastal sea via SGD, considering the impacts of tourism seasonality. This study is conducted in Cala Deià, a small cove in the Balearic Islands, a Mediterranean tourist destination. The findings suggest that the seasonality of tourism, leading to variations in the volume of wastewater treated in the WWTP, influences the dynamics of the coastal aquifer. This leads to increased SGD water and nutrient fluxes to the sea in summer, i.e. the peak tourist season. The measured DIN, DIP, and DSi inventories in the cove are much larger in August than in April (3, 10, and 1.5 times higher, respectively) due to higher input of nutrients in summer due to SGD impacted by the WWTP. These elevated nutrient flows can support algal blooms in the cove, compromising water quality for local swimmers and tourists. Indeed, in August, shoreline stations exhibited eutrophic Chl-a concentrations, with peaks reaching approximately 4 mg Chl-a L -1 . These elevated levels suggest the presence of an algal bloom during the survey. The anthropogenic origin of SGD-driven nutrients is traced in seawater and seagrass meadows, as evidenced by high ∂ 15 N signatures indicative of polluted areas. Thus, the high pressure exerted on coastal areas by tourism activities increased the magnitude of SGD nutrient fluxes, thereby threatening coastal ecosystems and the services they provide., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 The Authors. Published by Elsevier B.V. All rights reserved.)

Research Question: Does the oocyte donor's age affect live birth rate (LBR) in recipients?, Design: Retrospective study of 3766 oocyte recipient cycles carried out between January 2009 and December 2018. Cycles were categorized into groups according to donor's age: <20 years (4.7%); 20-25 years (41.1%); ≥26 years (54.2%). Chi-squared test was used to evaluate differences in LBR and analysis of variance was used to test differences in embryo quality, and fertilization and embryo development rates. A generalized linear mixed model was applied to estimate the odds for each end point., Results: LBR was 40.7%. When analysed according to donors' age, significant differences were found: 33.9% for the youngest group, 39.1% for the group aged 20-25 years, and 42.5% for donors aged ≥26 years (P = 0.022). When adjusting for confounding factors (recipient age, number of transferred embryos and day of embryo transfer), LBR was lower in the group aged <20 years (OR 0.70; CI 95% 0.50 to 0.99) and in the group aged 20-25 years (OR 0.85; CI 95% 0.74 to 0.98) compared with the group aged ≥26 years. No significant differences were observed in fertilization rates (74.2%, 76.1% and 77.5%) or embryo development rates (57.0%, 61.4% and 62.0%). The number of good-quality embryos transferred was significantly lower in the group aged <20 years (1.03 ± 0.71; 1.18 ± 0.69; 1.19 ± 0.67; P = 0.015)., Conclusions: LBR is significantly lower when donors are younger than 25 years and, especially, when they are younger than 20 years., (Copyright © 2022 Reproductive Healthcare Ltd. Published by Elsevier Ltd. All rights reserved.)

Groundwater springs in karstified carbonate aquifers are known to transport carbon, nutrients and trace elements to the coastal ocean. The biogeochemical significance of submarine karstic springs and their impact on coastal primary production are often difficult to quantify. We investigated several karstic springs, including the first-order Port-Miou spring, in an urbanized watershed that is also severely impacted by sewage effluent (Calanques of Marseille-Cassis, France). Karstic springs were elevated in major nutrients and bioactive trace metals over Mediterranean seawater, with relatively low concentration ranges. Groundwater NO 3 - was likely derived from atmosphere-aquifer interactions, while DOC:DON ratios reveal that NO 2 was autochthonously produced during mixing between karst groundwater and seawater. Submarine groundwater discharge (SGD) during March 2018 (wet season, baseflow conditions) was 6.7 ± 2.0 m - and NH 4 + was autochthonously produced during mixing between karst groundwater and seawater. Submarine groundwater discharge (SGD) during March 2018 (wet season, baseflow conditions) was 6.7 ± 2.0 m 3  s -1 for the entire investigated coastline, determined from simultaneous 224 Ra and 226 Ra mass balances. The contribution of groundwater PO 4 3- , the major limiting nutrient of the Mediterranean Sea, sustained only 1% of primary production adjacent to sewage outfall, but between 7 and 100% of the local primary production in areas that were not impacted by sewage. Groundwater and seawater Fe:DIN and Fe:DIP ratios suggest that Fe was not a limiting micro-nutrient during the period of study, where bioactive trace metal fluxes were dominated by sewage and atmospheric deposition, although excess Fe from groundwater may locally enhance N fixation. Groundwater solute fluxes may easily vary by a factor of two or more over time because karst aquifers are sensitive to precipitation, as is the case of the regional carbonate karstified aquifer of Port-Miou, highlighting the critical importance of properly characterizing nutrient and trace metal inputs in these coastal environments., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2020 Elsevier B.V. All rights reserved.)

Mining impacts on coastal environments have been extensively studied around the world. However, the role of Submarine Groundwater Discharge (SGD) and Porewater Exchange (PEX) as pathways for pollutants from mining waste deposits into seawater has been largely overlooked. Portmán Bay is located in the Cartagena-La Unión Pb-Zn sulphur mining district in Murcia, SE of Spain. The disposal of about 60 million tons of metal-rich mine tailings from 1957 to 1990 led to the infill of most of the bay. Although the effects of metals on indicator organisms have been shown previously, there is a major lack of knowledge on the release of dissolved metals from the emerged tailing deposit into the sea, more than 25 years after the closure of the mining activities. Samples for Ra isotopes ( 223 Ra, 224 Ra, 226 Ra and 228 Ra) and dissolved metals (Ag, Cd, Co, Pb, Zn) were analyzed in porewaters and seawater in order to separately estimate SGD and PEX driven dissolved metal fluxes. Our results show a continuous release of dissolved metals into the sea driven by both PEX and SGD. Most of dissolved metals are remobilized and released into the water column by PEX, which is a ubiquitous mechanism acting along the shoreline. Although SGD only represents 13% of the water flow, it drives large fluxes of dissolved Fe into the sea, mainly restricted to the west side of the bay. Large inputs of dissolved Fe 2+ from the anoxic tailings deposit trigger a massive precipitation of iron hydroxides that enables the removal of most dissolved metals from the water column. This study highlights the role of PEX and SGD as significant mechanisms for the land to ocean transfer of dissolved metals from coastal mine tailings deposits., (Copyright © 2019 Elsevier B.V. All rights reserved.)

Ample evidence supports the use of Virtual Reality (VR) for anxiety disorders. Nonetheless, currently there is no evidence about moderators or potential negative effects of VR treatment strategies. An Individual Patient Data (IPD) approach was employed with 15 retrieved datasets. The current study sample was composed of 810 patients. Randomized control trials (RCTs) for each primary outcome measure were performed, in addition to moderator analyses of the socio-demographic variables. Deterioration rates were 14 patients (4.0%) in VR, 8 (2.8%) in active control conditions, and 27 (15%) in the WL condition. With regard to receiving treatment, patients in a waiting list control condition had greater odds of deteriorating than in the two active conditions, odds ratios (ORs) 4.87, 95% confidence interval (CI) [0.05, 0.67]. In the case of the socio-demographic variables, none of them were associated with higher or lower odds of deterioration, with the exception of marital status in the WL condition; married people presented a significantly lower probability of deterioration, OR 0.19, 95% CI [0.05, 0.67]. Finally, when comparing pooled effects of VR versus all control conditions, the OR was 0.61 (95% CI 0.31-1.23) in favor of VR, although this result was not statistically significant. This study provides evidence about the deterioration rates of a therapeutic VR approach, showing that the number of deteriorated patients coincides with other therapeutic approaches, and that deterioration is less likely to occur, compared to patients in WL control groups., (Copyright © 2018 Elsevier Ltd. All rights reserved.)

Fear extinction models have a key role in our understanding of anxiety disorders and their treatment with exposure therapy. Here, we tested whether individual differences in fear extinction learning and fear extinction recall in the laboratory were associated with the outcomes of an exposure therapy analog (ETA). Fifty adults with fear of spiders participated in a two-day fear-learning paradigm assessing fear extinction learning and fear extinction recall, and then underwent a brief ETA. Correlational analyses indicated that enhanced extinction learning was associated with better ETA outcome. Our results partially support the idea that individual differences in fear extinction learning may be associated with exposure therapy outcome, but suggest that further research in this area is needed., (Copyright © 2017 Elsevier B.V. All rights reserved.)

Variability in both frontal and parietal spontaneous EEG activity, using α and β band power and θ/β and δ/β ratios, was explored in a sample of 96 healthy volunteers as a potential correlate of individual differences in spontaneous emotion regulation (SER). Following a baseline EEG recording, participants were asked to continuously rate their discomfort while looking at affective pictures, as well as for a period of time after exposure. Greater spontaneous β band power in parietal locations, lower frontal and parietal δ/β ratios, and lower parietal θ/β ratio were associated with lower ratings of discomfort after the offset of unpleasant pictures. Moreover, lower parietal δ/β ratio was also related to less time needed to recover from discomfort after exposure to aversive pictures, while only a greater frontal and parietal α band power appeared to be associated with faster recovery from discomfort induced by normative-neutral pictures. However, parietal δ/β ratio was the only predictor of both minimum discomfort ratings and time needed to downregulate following exposure to unpleasant pictures, and frontal α band power the only spontaneous EEG index that predicted variability in spontaneous down-regulation after the exposure to normative-neutral pictures. Results are discussed focusing on the utility of diverse spontaneous EEG measures in several cortical regions when capturing trait-like individual differences in emotion regulation capabilities and processes., (Copyright © 2014 Elsevier B.V. All rights reserved.)

Context: Patients with advanced cancer often experience multiple concurrent symptoms. Few studies have explored symptom clusters (SCs) in this population., Objectives: The aim of the present study was to explore SCs in advanced cancer, evaluate the characteristics associated with various clusters, and determine their relationship to survival., Methods: This study included patients in the palliative care program of the Hospital Universitario La Paz from 2003 to 2005. The Edmonton Symptom Assessment System and a supplement including 13 other symptoms were used to detect symptoms. Principal component analysis was performed to determine symptom relationships and compare SCs with associated parameters., Results: In total, 406 patients were included, 61% men and 39% women. The median age was 66.4 (range 18-95). The most common primaries were gastrointestinal (35%), lung (25%), genitourinary (8%), breast (5%), and head and neck (5%) carcinomas. The following clusters were identified: confusion (cognitive impairment, agitation, urinary incontinence), neuropsychological (anxiety, depression, and insomnia), anorexia-cachexia (anorexia, weight loss, and tiredness), and gastrointestinal (nausea and vomiting). The presence of these SCs was influenced by primary cancer site, gender, age, and performance status. Survival was related to the number of SCs present in a given patient: zero SC, 52 days; one SC, 38 days; two SCs, 23 days; and three to four SCs, 19 days; P < 0.001., Conclusion: Different SCs can be identified in patients with advanced cancer. These SCs are influenced by primary cancer site, gender, age, and Eastern Cooperative Oncology Group performance status, and they can have prognostic value., (Copyright © 2011 U.S. Cancer Pain Relief Committee. Published by Elsevier Inc. All rights reserved.)

The unpredictable nature of sickle cell disease (SCD) and its social and environmental consequences can produce an unhealthy and almost exclusive focus on physical functioning. At the upper range of this focus on health concerns is somatization. In the current study, using 156 adult patients (55.13% female, 86) with SCD, mean age 35.59 +/- 12.73, we explored the relationship of somatization to pain. We found somatization to be predictive of pain severity and current pain intensity as well as a range of averaged indices of pain over time (p < .0001). We further found somatization to be predictive of a range of negative psychological experiences to include depression, anxiety, and hostility (p < .0001). We interpret these data to suggest that patients with SCD who have a propensity to focus exclusively on their health or are more sensitive to minor changes in their health status (somatization) may also be more likely to report greater concerns about their health and higher ratings of pain.

The relationship between negative affectivity (NA) and emotion regulation (ER) in determining anxiety and depressive symptomatology was examined in a large (n=1441) sample of adolescents (12-17 years old). Two models, diverging only as to inclusion or exclusion of a path from NA to negative ER, were analyzed through structural equation modeling; the goal was to explore the mediational or non-mediational role of ER in determining anxiety symptoms. The models yielded similar adequate fit to data, indicating that both NA and negative ER contribute to anxiety symptoms which, in turn, significantly determine depressive symptomatology. The mediational model better captures the relationships revealed in the data, with NA determining negative ER to a great extent. Additionally, most individuals scoring highly in NA also tend to score highly in negative ER, indicating that adolescents with heightened NA are prone to a dysfunctional style of ER., (Copyright 2010 Elsevier Ltd. All rights reserved.)

There is a strong relationship between suicidal ideation, suicide attempts, and depression. Rates of successful suicides are relatively high among the chronically ill compared to other populations but are reduced with treatment. Depression and suicide rates also often differ among blacks as compared to other populations. Using survey methods, we evaluated self-reported rates of depression, suicidal ideation, and suicide attempts in 30 male and 37 female black patients with sickle cell disease (SCD). SCD is a condition characterized by chronic, unpredictable pains and psychosocial distress. Thirty-six percent of the sample self-reported depression in the past 30 days, while 22 percent of the sample exhibited scores on the Beck Depression Inventory indicative of mild or greater depression (mean BDI, 8.31 +/- 7.79). Twenty-nine percent of patients indicated an episode of suicidal ideation and 8%, a suicidal attempt in their lifetime. Thirty-three percent reported treatment by a mental health professional. We conclude that there is a continuing need for mental health services in the management of depressed affect and risk for suicide among patients with SCD. Standards of clinical care must remain flexible to accommodate the mental health needs of this population of patients.

Blacks experience disproportionately elevated rates of tobacco-related morbidity and mortality. Blacks experience delayed smoking initiation relative to other racial/ethnic groups, highlighting the importance of examining smoking correlates occurring in late adolescence/early adulthood. The current study reports data collected as part of an ongoing collaborative effort to assess alcohol and drug use on the campuses of historically black colleges and universities (HBCUs). Two-thousand, two-hundred, seventy-seven African-American subjects, aged 20.3 +/- 3.9 (range 18-53), completed the CORE Alcohol and Drug survey and a brief demographic questionnaire. Results indicated that 90% of all subjects overestimated the rate of smoking among their peers. Overestimating was associated with a > 80% increase in the risk of smoking. These data highlight the need to correct misinformation regarding smoking norms among students at some HBCUs.

For many years, we have known of deficits in our system of training mental health professionals, particularly in recognizing and integrating diversity. Recently, we have begun to understand that our literature must more authentically reflect the experiences of all people that we serve. The current paper suggests that a comprehensive biopsychosocial conceptualization of normal and abnormal behavior for all individuals is necessary to truly begin to reduce mental health disparities. The authors argue that factors such as racial, ethnic and cultural differences must be integrated into research before the literature will begin to change in a fashion that is beneficial to the mental health training process.

There is increasing interest from a social learning perspective in understanding the role of parental factors on adult health behaviors and health outcomes. Our review revealed no studies, to date, that have evaluated the effects of parental substance abuse on reports of chronic pain and coping in adult patients with sickle cell disease (SCD). We explored the effects of parental substance (alcohol or drug) abuse on reports of the sensory, affective and summary indices of pain in 67 adult patients, mean age 38.9 (13.5), with SCD. We also explored the effects of parental substance abuse on psychopathology associated with pain and active coping. Twenty-four percent of patients reported that their parent(s) abused substances. Patients whose parent(s) were characterized as substance abusers reported greater sensory (p=0.02), affective (p=0.01) and summary (VAS; p=0.02) indices of pain as compared to their counterparts, whose parent(s) were not characterized as substance abusers. Patients did not differ in average age, education or the propensity to respond in a socially acceptable manner. There was a significant trend towards patients who characterized their parents as abusers scoring higher than their counterparts on active coping. We propose a Social Learning Theory to explain the current findings and suggest a need for additional prospective research to simultaneously explore biological (genetic) and social factors that influence the interpretation, experience and reporting of chronic pain in adult patients with chronic disease.

In this exploratory study, we evaluated weight status and dietary intake patterns during painful episodes in adult patients with SCD. Specifically, we explored the relation between pain severity and body mass index (BMI), and we tested the hypothesis that dietary intake would be reduced and dietary content altered during periods of increased pain. We conducted an analysis of survey data from 62 patients involved in a longitudinal evaluation of the relationship of medical and psychosocial factors to pain. Nearly half of patients with SCD were overweight, and 20% were obese. BMI was positively related to interference associated with pain. Although BMI was not statistically associated with reported pain severity, >40% of patients reported that they perceived their pain to be affected by their weight. Less than 20% of patients reported that they perceived that their weight affected their pain. Regarding dietary patterns, the majority of patients reported eating less during episodes of pain and significantly decreasing their intake of fats and proteins. We conclude that there is a need to better understand the relation among weight, dietary patterns and pain in patients with SCD in order to provide patients with accurate education and effective treatment recommendations for managing their disease and reducing current and future risks of lifestyle and disease-related morbidities.

The psychometric properties of a Spanish version of the Obsessive-Compulsive Inventory-Revised (OCI-R) were examined in a non-clinical student sample (n=381). A confirmatory factor analysis replicated the original six-factor structure. The total and each of the subscales of the Spanish OCI-R demonstrated moderate to good internal consistency and test-retest reliability, moderate convergent validity and good divergent validity. The Spanish version of the OCI-R retains the sound psychometric properties of the original version.

The use of visible spectroscopy, applied to chromatic characterization of Roman wall paintings, allows an easy and trustworthy grouping of the samples studied. The use of other spectroscopic techniques such as Fourier transform infrared spectroscopy (FTIR) and energy-dispersive X-ray spectroscopy (EDS) in conjunction with X-ray diffraction (XRD) allows a good identification of the substances present in the pictorial layers that define and differentiate each chromatic group. In this paper, a study of 40 Roman wall painting samples, from Pinturas Báquicas of Casa del Mitreo in Emerita Augusta (Mérida, Spain), is described. In these samples, some pigments of high quality and cost, as well as some unusual mixtures, not described in the bibliography, have been found.