bluuebunny/crossref_metadata_2025_split huggingface dataset:
Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions**
Authors: Lu Tian , Chen Qinxue 
Published: May 2021

AbstractGraphically revealing interaction regions in a chemical system enables chemists to quickly recognize where significant interactions have formed. Reduced density gradient (RDG) has already been widely employed in literatures to visually exhibit weak interaction regions, in fact it also has the ability of revealing chemical bonding regions. Unfortunately, RDG cannot clearly show both types of the interactions at the same time. In this work, we propose a new real space function named interaction region indicator (IRI), which is a slight modification on RDG. We found IRI can reveal chemical bonding and weak interaction regions equally well, which brings great convenience in the study of various chemical systems as well as chemical reactions. IRI is also compared with atom‐in‐molecules (AIM) topology analysis of electron density, it is demonstrated that IRI has the ability to reveal additional interactions to provide chemists a more complete picture. In addition, we put forward a variant of IRI named IRI‐π, which is dedicated to reveal interactions of π electrons. It is found that IRI‐π can not only distinguish type of π interactions but also exhibit π‐interaction strength. IRI and IRI‐π have been efficiently implemented in our freely available Multiwfn wavefunction analysis code (http://sobereva.com/multiwfn), and are expected to become new useful members of computational chemists′ toolbox in studying chemical problems.
Histopathologic synoptic reporting of invasive melanoma: How reliable are the data?
Authors: Taylor Laura A. , Eguchi Megan M. , Reisch Lisa M. , Radick Andrea C. , Shucard Hannah , Kerr Kathleen F. , Piepkorn Michael W. , Knezevich Stevan R. , Elder David E. , Barnhill Raymond L. , Elmore Joann G. 
Published: May 2021

BackgroundSynoptic reporting is recommended by many guideline committees to encourage the thorough histologic documentation necessary for optimal management of patients with melanoma.MethodsOne hundred fifty‐one pathologists from 40 US states interpreted 41 invasive melanoma cases. For each synoptic reporting factor, the authors identified cases with “complete agreement” (all participants recorded the same value) versus any disagreement. Pairwise agreement was calculated for each case as the proportion of pairs of responses that agreed, where paired responses were generated by the comparison of each reviewer's response with all others.ResultsThere was complete agreement among all reviewers for 22 of the 41 cases (54%) on Breslow thickness dichotomized at 0.8 mm, with pairwise agreement ranging from 49% to 100% across the 41 cases. There was complete agreement for “no ulceration” in 24 of the 41 cases (59%), with pairwise agreement ranging from 42% to 100%. Tumor transected at base had complete agreement for 26 of the 41 cases (63%), with pairwise agreement ranging from 31% to 100%. Mitotic rate, categorized as 0/mm2, 1/mm2, or 2/mm2, had complete agreement for 17 of the 41 cases (41%), with pairwise agreement ranging from 36% to 100%. Regression saw complete agreement for 14 of 41 cases (34%), with pairwise agreement ranging from 40% to 100%. Lymphovascular invasion, perineural invasion, and microscopic satellites were rarely reported as present. Respectively, these prognostic factors had complete agreement for 32 (78%), 37 (90%), and 18 (44%) of the 41 cases, and the ranges of pairwise agreement were 47% to 100%, 70% to 100%, and 53% to 100%, respectively.ConclusionsThese findings alert pathologists and clinicians to the problem of interobserver variability in recording critical prognostic factors.Lay Summary

This study addresses variability in the assessment and reporting of critical characteristics of invasive melanomas that are used by clinicians to guide patient care.

The authors characterize the diagnostic variability among pathologists and their reporting methods in light of recently updated national guidelines. Results demonstrate considerable variability in the diagnostic reporting of melanoma with regard to the following: Breslow thickness, mitotic rate, ulceration, regression, and microscopic satellites.

This work serves to alert pathologists and clinicians to the existence of variability in reporting these prognostic factors.
The prevalence of cancer in Britain before industrialization
Authors: Mitchell Piers D. , Dittmar Jenna M. , Mulder Bram , Inskip Sarah , Littlewood Alastair , Cessford Craig , Robb John E. 
Published: May 2021

BackgroundTo plan for cancer services in the future, the long view of cancer prevalence is essential. It might be suspected that cancer prevalence before tobacco and industrial revolution pollutants was quite different to today.MethodsTo quantify the degree to which cancer prevalence may be changing over time, the authors analyzed 143 skeletons from 6 cemeteries from the Cambridge area (6th‐16th centuries). Visual inspection coupled with screening using both plain radiographs and computed tomography scans was used to detect malignant lesions.ResultsA total of 3.5% of individuals showed evidence for metastases. Factoring in modern data for the proportion of those with cancer that die with bone metastases, this suggests a minimum prevalence of all cancers at the time of death in medieval Britain to be approximately 9% to 14% of adults.ConclusionsThis figure compares with a 40% to 50% prevalence of cancer at the time of death for modern Britain. The difference may be explained by the effects of modern carcinogens, the spread of viruses that trigger malignancy, industrial pollutants, and longer life expectancy.Lay Summary

Until now, no one has been able to work out how common cancer was before the time people were exposed to tumor‐inducing chemicals from tobacco and industrial factories.

In this novel study, the authors have determined the percentage of people living in medieval Britain who had cancer metastases to bone at the time of their death and then compared that with modern data.

It was found that cancer was approximately 25% as common in medieval times as it is today.

This article suggests cancer was much more widespread in medieval times than was previously realized.
Impact of Paroxetine, a Strong CYP2D6 Inhibitor, on SPN‐812 (Viloxazine Extended‐Release) Pharmacokinetics in Healthy Adults
Authors: Wang Zhao , Kosheleff Alisa R. , Adeojo Lilian W. , Odebo Oyinkansola , Adewole Toyin , Qin Peibing , Maletic Vladimir , Schwabe Stefan , Nasser Azmi 
Published: May 2021

AbstractSPN‐812 (viloxazine extended‐release) is a novel nonstimulant recently approved as a treatment for attention‐deficit/hyperactivity disorder in children and adolescents. Given that SPN‐812 is metabolized by CYP2D6 and may be coadministered with CYP2D6 inhibitors, this trial investigated the pharmacokinetics and safety of SPN‐812 coadministered with the potent CYP2D6 inhibitor paroxetine. In this single‐sequence, 3‐treatment period study in healthy volunteers, subjects received a single oral dose of 700 mg SPN‐812 alone (period 1), 20 mg daily paroxetine (10 days, period 2), followed by concurrent administration of SPN‐812 and paroxetine (period 3). Blood samples were collected for 72 hours post‐SPN‐812 dosing and analyzed for viloxazine and its primary metabolite, 5‐HVLX‐gluc. Twenty‐two healthy adults were enrolled; all completed the trial. The potential for drug interaction between SPN‐812 and paroxetine was assessed using analysis of variance on the log‐transformed pharmacokinetic parameters Cmax, AUC0‐t, and AUCinf. The least‐squares geometric mean ratios for viloxazine were (reported as the ratio of combination/SPN‐812 alone) Cmax, 116.04%; 90%CI, 109.49%‐122.99%; AUC0‐t, 134.65%; 90%CI, 127.65‐142.03; and AUCinf, 134.80%; 90%CI, 127.94%‐142.03%. CYP2D6 inhibition resulted in a modest change (<35%) on viloxazine AUCs with no change in Cmax. All adverse events were mild in severity.
A systematic review on the effectiveness of organic unprocessed products in controlling gingivitis in patients undergoing orthodontic treatment with fixed appliances
Authors: Papadopoulou Chrysanthi , Karamani Ioanna , Gkourtsogianni Sofia , Seremidi Kiriaki , Kloukos Dimitrios 
Published: May 2021

AbstractObjectivesThe aim of this systematic review is to summarize the available data on the effects of organic unprocessed products in treating gingivitis during treatment with fixed orthodontic appliances.Materials and MethodsMultiple electronic databases were searched up to October 1, 2020. Randomized controlled trials (RCTs), controlled clinical trials, cohort studies of prospective and retrospective design, and cross‐sectional studies reporting on natural products for controlling gingivitis in orthodontic patients were eligible for inclusion. The quality of the included RCTs was assessed per the revised Cochrane risk of bias tool for randomized trials (RoB 2.0).ResultsThree RCTs were finally eligible for inclusion, yielding a total of 135 patients with an age range of 12–40 years. Organic products used were Aloe vera mouth rinse, ingestion of honey and chamomile mouthwash. Treatment follow‐up period varied from 30 min to 15 days. The results indicated that the use of the aforementioned organic products significantly reduced plaque and gingival bleeding levels as early as treatment started. The reduction in biofilm accumulation and gingival bleeding was significant throughout the studies' follow‐up.ConclusionsOwing to their antimicrobial and anti‐inflammatory properties, nonpharmacological formulations successfully controlled gingival inflammation and plaque indices in orthodontic patients.
Design of an efficient bipolar converter with fast MPPT algorithm for DC nanogrid application
Authors: Kumari Niteesha , Kumar S. Shiva , Laxmi V. 
Published: May 2021

SummaryA single‐input bipolar converter has been proposed along with a fast MPPT tracking algorithm. The proposed converter is used as an interface for PV panel to perform twofold task of effectively extracting the maximum power from the PV side and efficiently delivering the extracted power to the load. For effectively tracking the MPP (maximum power point) of PV panel, a modified perturb and observe (MP&O) algorithm has been proposed in the paper. Proposed algorithm works effectively even under fast variations of irradiation and ambient temperature. The proposed converter has been developed with a target application in DC nanogrid by providing two loading points with amplitude balanced bipolar outputs. Moreover, least input current ripple (compared with other conventional DC‐DC converters) aids the MPP algorithm in improving the tracking efficacy. As the proposed converter has synchronous switching operation at both output terminals referred to input side, the power conversion efficiency of the converter is very high. Two out of three switches used are ground referenced; thus, design complexity of the converter is greatly reduced. Proposed converter with the MP&O algorithm has been analyzed, and the simulation results are obtained using MATLAB/Simulink. A laboratory developed prototype is used to experimentally validate the proposed converter.
Computational flow cytometry as a diagnostic tool in suspected‐myelodysplastic syndromes
Authors: Duetz Carolien , Van Gassen Sofie , Westers Theresia M. , van Spronsen Margot F. , Bachas Costa , Saeys Yvan , van de Loosdrecht Arjan A. 
Published: May 2021

AbstractThe diagnostic work‐up of patients suspected for myelodysplastic syndromes is challenging and mainly relies on bone marrow morphology and cytogenetics. In this study, we developed and prospectively validated a fully computational tool for flow cytometry diagnostics in suspected‐MDS. The computational diagnostic workflow consists of methods for pre‐processing flow cytometry data, followed by a cell population detection method (FlowSOM) and a machine learning classifier (Random Forest). Based on a six tubes FC panel, the workflow obtained a 90% sensitivity and 93% specificity in an independent validation cohort. For practical advantages (e.g., reduced processing time and costs), a second computational diagnostic workflow was trained, solely based on the best performing single tube of the training cohort. This workflow obtained 97% sensitivity and 95% specificity in the prospective validation cohort. Both workflows outperformed the conventional, expert analyzed flow cytometry scores for diagnosis with respect to accuracy, objectivity and time investment (less than 2 min per patient).
Genetic divergence between isolated populations of the North Island New Zealand Rifleman (Acanthisitta chloris granti) implicates ancient biogeographic impacts rather than recent habitat fragmentation
Authors: Withers Sarah J. , Parsons Stuart , Hauber Mark E. , Kendrick Alistair , Lavery Shane D. 
Published: May 2021

AbstractThis research investigates the extent and causal mechanisms of genetic population divergence in a poorly flighted passerine, the North Island Rifleman or Titipounamu (Acanthisitta chloris granti). While this species has a historically widespread distribution, anthropogenic forest clearance has resulted in a highly fragmented current distribution. We conducted analyses of mitochondrial DNA (COI and Control Region) and 12 nuclear DNA microsatellites to test for population divergence and estimate times of divergence. DiyAbc and BioGeoBears were then used to assess likely past dispersal scenarios based on both mtDNA and nDNA. The results reveal several significantly divergent lineages across the North Island of New Zealand and indicate that some populations have been isolated for extensive periods of time (0.7–4.9 mya). Modeling indicated a dynamic history of population connectivity, with a drastic restriction in gene flow between three geographic regions, followed by a more recent re‐establishment of connectivity. Our analyses indicate the dynamic influence of key geological and climatological events on the distribution of genetic diversity in this species, including support for the genetic impact of old biogeographic boundaries such as the Taupo Line and Cockayne's Line, rather than recent anthropogenic habitat fragmentation. These findings present a rare example of an avian species with a genetic history more like that of flightless taxa and so provide new general insights into vicariant processes affecting populations of passerines with limited dispersal.
Evolution reverses the effect of network structure on metapopulation persistence
Authors: McManus Lisa C. , Tekwa Edward W. , Schindler Daniel E. , Walsworth Timothy E. , Colton Madhavi A. , Webster Michael M. , Essington Timothy E. , Forrest Daniel L. , Palumbi Stephen R. , Mumby Peter J. , Pinsky Malin L. 
Published: May 2021

AbstractGlobal environmental change is challenging species with novel conditions, such that demographic and evolutionary trajectories of populations are often shaped by the exchange of organisms and alleles across landscapes. Current ecological theory predicts that random networks with dispersal shortcuts connecting distant sites can promote persistence when there is no capacity for evolution. Here, we show with an eco‐evolutionary model that dispersal shortcuts across environmental gradients instead hinder persistence for populations that can evolve because long‐distance migrants bring extreme trait values that are often maladaptive, short‐circuiting the adaptive response of populations to directional change. Our results demonstrate that incorporating evolution and environmental heterogeneity fundamentally alters theoretical predictions regarding persistence in ecological networks.
Association between attendance at an American diabetes camp and improvements in glycaemic control and treatment satisfaction
Authors: Darukhanavala Amy , Puhr Sarah , Dinunno Kyle , Alfego David , Welsh John , Butler Lynn , Magyar Kendra 
Published: May 2021

AbstractIntroductionFew studies have evaluated glycaemic control using continuous glucose monitoring (CGM) in individuals before and after attendance at a diabetes camp or by comparing control groups at home to control groups at camp.MethodsYouth (6–17 years) with T1D and receiving insulin therapy were enrolled at a week‐long diabetes camp. They participated in three clinic visits: at the start of a week at home, by initiating a Dexcom G6 CGM system; at the start of a week at camp, where the home week G6 was removed and a camp week G6 was inserted; and after camp, where the camp week G6 was removed. We administered Problem Areas in Diabetes (PAID) surveys at the second and third visits. Participants with <80% CGM data coverage or who did not complete all PAID surveys were excluded from analysis. We compared glycaemic control and PAID scores between the week at home and week at camp.ResultsOf 76 enrolled campers, 69 completed the study and 52 had results that qualified for analysis. The mean participant age was 12.5 ± 2.2 years. Camp was associated with significantly improved treatment satisfaction, time in desired glucose range and insulin sensitivity. Time in hyperglycaemia and basal insulin requirements decreased significantly.ConclusionsDiabetes camp is associated with significant improvements in diabetes treatment satisfaction and glycaemic control compared to home care.
Thirst distress in outpatients with heart failure in a Mediterranean zone of Spain
Authors: Eng Sanna Hagelberg , Waldréus Nana , González Beatriz , Ehrlin Jenny , Díaz Violeta , Rivas Carmen , Velayos Patricia , Puertas María , Ros Alba , Martín Paula , Lupón Josep , Bayes‐Genis Antoni , Jaarsma Tiny 
Published: May 2021

AbstractAimsThis study aimed to evaluate psychometric properties of the Spanish version of the Thirst Distress Scale for patients with Heart Failure (TDS‐HF) and to describe thirst distress‐associated factors in outpatients at a heart failure (HF) clinic in Spain. Thirst is common in patients with HF, but thirst distress has rarely been addressed and may significantly decrease quality of life.Methods and resultsA cross‐sectional study was performed assessing perceived thirst distress by patients with HF during the preceding 3 days, with the TDS‐HF (scores 8 to 40). Univariable and multivariable linear regression analyses were performed to identify variables independently associated with thirst distress. Three‐hundred two HF outpatients were included (age 67 ± 12 years, 74% male, HF duration 82 ± 75 months, left ventricular ejection fraction 42 ± 14%). Most patients were on treatment with fluid restriction (99%), sodium restriction (99%), and diuretics (70%). The psychometric evaluation of the Spanish version of the TDS‐HF showed satisfactory item‐total and inter‐item correlations (range from 0.77 to 0.85 and 0.60 to 0.84, respectively), and internal consistency was 0.95 (Cronbach's alpha). The majority perceived mild to moderate thirst distress, and 18% perceived it as high or severe. The mean score obtained was 16.2 ± 9.3 (median 13, Q1–Q3 8–20). Higher serum urea {beta coefficient 1.6 [95% confidence interval (CI) 0.267 to 2.92], P = 0.019} and lower potassium [beta coefficient −3.63 (85% CI −6.32 to −0.93), P = 0.009] remained significantly associated with thirst distress in the multivariable analysis, together with the dose of diuretics [beta coefficient 2.98 (95% CI 1.37 to 4.59), P < 0.001]. Treatment with angiotensin receptor blocker showed an independent protective effect [beta coefficient −3.62 (95% CI −6.89 to −0.345), P = 0.03].ConclusionsThe psychometric evaluation of the Spanish version of the TDS‐HF showed good psychometric properties. One in five patients experienced severe distress by thirst, but the majority had mild to moderate thirst distress. The dose of diuretics and angiotensin receptor blocker treatment influence thirst distress and could be clinically important targets to relieve thirst distress in patients with HF.
Transformation to potential‐program invariant form of voltammograms and dynamic electrochemical impedance spectra of surface confined redox species
Authors: Pajkossy Tamás 
Published: May 2021

AbstractA theory is presented by which voltammograms, and dynamic electrochemical impedance spectroscopy (dEIS) measurements of redox processes of surface‐confined species can be analyzed. By the proposed procedure, from a set of voltammograms taken at varied scan‐rates, two scan‐rate independent, hysteresis‐free functions of potential can be calculated. One of them characterizes the redox kinetics, the other is the electrode charge associated with the redox equilibrium. The theory also comprises the analysis of the impedance spectra of the same system, which have been measured during dynamic conditions, i.e., during potental scans. Because of the formal analogy, the procedure is applicable also for voltammetry and dEIS of adsorption processes.
Wearable microneedle dual electrochemical sensor for simultaneous pH and cortisol detection in sweat
Authors: Mugo Samuel M. , Lu Weihao , Wood Marika , Lemieux Stephane 
Published: May 2021

AbstractWe report herewith an inexpensive flexible dual target electrochemical sensor for simultaneous detection of pH and cortisol in human sweat. The sensor was fabricated by printing layer by layer (LbL) on a conductive microneedle polydimethylsiloxane (PDMS) flexible substrate. The dual sensor integrates two detection chambers comprising polyaniline (PANi) and cortisol imprinted poly (glycidylmethacrylate‐co ethylene glycol dimethacrylate) (poly (GMA‐co‐EGDMA)). The dual wearable sensor rapidly (< 1 min) responded linearly to pH in the range of 3–9, while the cortisol sensor chamber had a linear range of 0–100 ng/mL. The cortisol sensing region had an excellent limit of detection (LOD) of 1.4 ± 0.3 ng/mL, with intra‐batch reproducibility of 2.4% relative standard deviation (%RSD). The inter‐batch precision (%RSD for three different sensors) was determined to be 4.7%. Demonstrating excellent stability and reusability, a single patch of cortisol sensor was used for 15 times over a 30‐day period, with minimal change in response. The dual analyte wearable sensors were effective for detection of pH and cortisol in real human sweat.
Review. Electrochemical sensors used in the determination of L‐Dopa
Authors: State Ramona Georgescu , van Staden Jacobus (KOOS) Frederick 
Published: May 2021

AbstractThis review is presenting the design and performance of some electrochemical sensors used for the determination of L‐dopa in real samples as reported in a series of relevant scientific papers published in the past 5 years. L‐dopa was intensively studied using electrochemical sensors with applications in the biomedical field, pharmaceutical field and food industry. The determination of L‐dopa is of great importance, due to the fact that it can cross the blood brain barrier (which dopamine can't) and then can be converted to dopamine. Thus, it can be used in treating some disease, such as Parkinson's. Because fast detective methods for L‐dopa determination are required, this paper focused on four types of electrochemical sensors, such as modified carbon paste electrodes, modified glassy carbon electrodes, modified screen‐printed electrodes and modified indium tin oxide electrodes. Each has its advantages and disadvantages and the appropriate sensor should be used depending on the type of application.