bluuebunny/crossref_metadata_2025_split huggingface dataset:
AMADAR: a python-based package for large scale prediction of Diels–Alder transition state geometries and IRC path analysis
Authors: Isamura Bienfait K. , Lobb Kevin A. 
Published: June 2022

AbstractPredicting transition state geometries is one of the most challenging tasks in computational chemistry, which often requires expert-based knowledge and permanent human intervention. This short communication reports technical details and preliminary results of a python-based tool (AMADAR) designed to generate any Diels–Alder (DA) transition state geometry (TS) and analyze determined IRC paths in a (quasi-)automated fashion, given the product SMILES. Two modules of the package are devoted to performing, from IRC paths, reaction force analyses (RFA) and atomic (fragment) decompositions of the reaction force F and reaction force constant $$\kappa$$
κ
. The performance of the protocol has been assessed using a dataset of 2000 DA cycloadducts retrieved from the ZINC database. The sequential location of the corresponding TSs was achieved with a success rate of 95%. RFA plots confirmed the reaction force constant $$\kappa$$
κ
to be a good indicator of the (non)synchronicity of the associated DA reactions. Moreover, the atomic decomposition of $$\kappa$$
κ
allows for the rationalization of the (a)synchronicity of each DA reaction in terms of contributions stemming from pairs of interacting atoms. The source code of the AMADAR tool is available on GitHub [CMCDD/AMADAR(github.com)] and can be used directly with minor customizations, mostly regarding the local working environment of the user.
Graphical Abstract
Cost-effectiveness analysis of the prevention of mother-to-child transmission of HIV
Authors: Qu Shui-ling , Wang Ai-ling , Yin Hong-mei , Deng Jin-qi , Wang Xiao-yan , Yang Ye-huan , Pan Xiao-ping , Zhang Tong 
Published: June 2022

Abstract
Background
The number of HIV-positive pregnant women accounted for about 10% of China’s total over the past few years in Liangshan Prefecture, Sichuan province in China. Although cost-effectiveness of the PMTCT of HIV have been evaluated in other previous studies, no specific study has been conducted in Liangshan prefecture, nor has the expenses paid individually by HIV-positive pregnant women been included. The purpose of this study was to evaluate both the short-term and long-term cost-effectiveness of PMTCT of HIV in Liangshan Prefecture from the social perspective.

Methods
From December 2018 to January 2019, individual expenses and the other costs were collected: individual expenses of 133 recruited HIV-positive pregnant women registered in the National Information System of Prevention of Mother-to-Child Transmission of HIV, Syphilis, and HBV, and the other costs from local maternal and child healthcare hospitals, Centers for Disease Control and Prevention, and general hospitals. The costs, the number of pediatric infections averted from being HIV infected were analyzed. And, Life years gained by pediatric infections averted were calculated by using a life table. Besides, Direct benefit was calculated through a Markov mode. Furthermore, One-way sensitivity analysis was conducted for key variables affecting the benefit–cost ratio.

Results
The estimated number of pediatric infections averted was 164.The total cost was USD 114.1 million, including direct medical costs, direct non-medical costs, and indirect costs, which were USD 54.2 million, USD 53.4 million, and USD 6.5 million, respectively. 630.6 person-years discounted to 2017 were gained at a 3% annual rate, and cost per life year gained was USD 1809.50. Direct benefits were USD 198.4 million, indirect benefits USD 82.5 million, and the benefit–cost ratio was 1.5. The sensitivity analysis showed that if PMTCT costs hypothetically ranged from USD 85.6 million to USD 142.6 million, benefit–cost ratio would vary from 1.0 to 2.3.

Conclusions
PMTCT of HIV in Liangshan Prefecture was very cost-effective. It was a great economic burden of PMTCT on HIV-positive pregnant women and their families to take individual expenses. Therefore, it could be suggested that individual expenses should be covered as much as possible by different types of financing.
Psychometric properties of Leisure Satisfaction Scale (LSS)-short form: a Rasch rating model calibration approach
Authors: Kim Sae-Hyung , Cho Dongwook 
Published: June 2022

Abstract
Background
Leisure satisfaction has been one of primary variables to explain an individual’s choice of leisure and recreational activities’ participation. The Leisure Satisfaction Scale (LSS)-short form has been widely utilized to measure leisure and recreation participants’ satisfaction levels. However, limited research has been studied on the LSS-short form that would provide sufficient evidence to use it to measure individual leisure satisfaction levels. Thus, the purpose of the study was to determine whether the LSS-short form would be appropriate to measure individuals’ leisure satisfaction levels.

Method
The convenience sampling was used in this study from the south-central United States. The LSS-short form questionnaire was administered to 436 individuals after removing 20 surveys due to incomplete questions. The WINSTEPS computer program was utilized to analyze the Rating scale fit; Item fit; Differential Item Functioning (DIF); and Person-Item map by utilizing Rasch rating scale model.

Results
The results indicated that the five-point Likert-type LSS-short form was appropriate to utilize. Two of 24 LSS-short form items had overfit or misfit and were eliminated. DIF indicated that all remained 22 items were suitable to measure leisure satisfaction levels. Overall, 22 item were finally selected for the reconstructed version of the LSS-short form. In addition, Person-Item map showed that ability and item difficulty were fit matched.

Conclusions
As the importance of leisure has been increased, the newly reconstructed LSS-short form would be recommended to evaluate individual leisure satisfaction levels in future studies. Furthermore, leisure and recreation professionals can provide and develop effective leisure activities or programs by measuring individual’s leisure satisfaction level with the new version of LSS-short form.
Construction of a predictive model and prognosis of left ventricular systolic dysfunction in patients with sepsis based on the diagnosis using left ventricular global longitudinal strain
Authors: Yu Jiangquan , Zheng Ruiqiang , Yang Penglei , Wang Daxin 
Published: June 2022

Abstract
Background
Cardiac dysfunction, a common complication of sepsis, is associated with increased mortality. However, its risk factors are poorly understood, and a predictive model might help in the management of cardiac dysfunction.

Methods
A monocentric prospective study of patients with sepsis was performed. Left ventricular global longitudinal strain (LV GLS) was measured using echocardiography within 72 h of the patients diagnosed with sepsis, and the patients were categorized into two groups: LV GLS > -17%, left ventricular systolic dysfunction group (LVSD group); and LV GLS ≤ -17%, non-left ventricular systolic dysfunction group (Non-LVSD group). The baseline characteristics and prognosis of the two groups were analyzed. Based on the results of the multivariate logistic regression analysis, a predictive model of LVSD was established and a nomogram was drawn.

Results
Fifty-one left ventricular systolic dysfunction in patients with sepsis and 73 non-LVSD sepsis patients were included. Prognostic analysis showed that patients with LVSD had higher ICU mortality, in-hospital mortality, the incidence of atrial fibrillation (P < 0.05), and risk of death (HR = 3.104, 95% CI = 1.617–5.957, P < 0.001) compared to patients with non-LVSD. There were no significant differences in the rate of tracheal intubation, the incidence of acute kidney injury (AKI), the proportion of continuous renal replacement therapy (CRRT), length of ICU stay, and length of hospital stay between the 2 groups (P > 0.05). High sensitive troponin I (Hs-TnI) ≥ 0.131 ng/ml, procalcitonin (PCT) ≥ 40 ng/ml, lactate (Lac) ≥ 4.2 mmol/L, and N-terminal pro-brain natriuretic peptide (NT-proBNP) ≥ 3270 pg/ml were found to be the best cut-off values for the prediction of LVSD.

Conclusion
Sepsis patients with left ventricular systolic dysfunction had a higher risk of death and atrial fibrillation. Hs-TnI, PCT, Lac, and NT-proBNP were independent risk factors of LVSD, and the LVSD predictive model constructed using these factors showed good diagnostic performance.
Trial registration: Chinese Clinical Trial Registry No: ChiCTR2000032128. Registered on 20 April 2020, http://www.chictr.org.cn/showproj.aspx?proj=52531.
Radiomics and artificial intelligence in prostate cancer: new tools for molecular hybrid imaging and theragnostics
Authors: Liberini Virginia , Laudicella Riccardo , Balma Michele , Nicolotti Daniele G. , Buschiazzo Ambra , Grimaldi Serena , Lorenzon Leda , Bianchi Andrea , Peano Simona , Bartolotta Tommaso Vincenzo , Farsad Mohsen , Baldari Sergio , Burger Irene A. , Huellner Martin W. , Papaleo Alberto , Deandreis Désirée 
Published: June 2022

AbstractIn prostate cancer (PCa), the use of new radiopharmaceuticals has improved the accuracy of diagnosis and staging, refined surveillance strategies, and introduced specific and personalized radioreceptor therapies. Nuclear medicine, therefore, holds great promise for improving the quality of life of PCa patients, through managing and processing a vast amount of molecular imaging data and beyond, using a multi-omics approach and improving patients’ risk-stratification for tailored medicine. Artificial intelligence (AI) and radiomics may allow clinicians to improve the overall efficiency and accuracy of using these “big data” in both the diagnostic and theragnostic field: from technical aspects (such as semi-automatization of tumor segmentation, image reconstruction, and interpretation) to clinical outcomes, improving a deeper understanding of the molecular environment of PCa, refining personalized treatment strategies, and increasing the ability to predict the outcome. This systematic review aims to describe the current literature on AI and radiomics applied to molecular imaging of prostate cancer.
Molecular characterization of internal transcribed spacer (ITS) of ribosomal RNA gene, haplotypes and pathogenicity of potato rot nematode Ditylenchus destructor in China
Authors: Li Yunqing , Huang Liqiang , Jiang Ru , Han Shangming , Chang Qing , Li Yingmei , Chen Zhijie , Peng Huan , Huang Wenkun , Guo Jingmin , Li Huixia , Liu Shiming , Peng Deliang 
Published: June 2022

AbstractPotato rot nematodeDitylenchus destructoris one of the most damaging pests in potato-producing regions and causes severe yield losses worldwide. However,D. destructorhas been rarely reported in potato crops in China. We collected 542 samples from 17 Chinese provinces during 2016–2020 for the detection ofD. destructorusing species-specific primers and universal primers targeting ribosomal internal transcribed spacer (ITS) or 28S ribosomal RNA (rRNA) sequences.D. destructorwas detected in 14.94% of total samples, primarily in Inner Mongolia Autonomous Region (43 sites), Jilin Province (12 sites), and Shaanxi Province (9 sites). The nematode was for the first time detected in Guizhou Province and Ningxia Hui Autonomous Region. Phylogenetic analysis of 33 ITS sequences along with the prediction of the secondary structure of the helix H9 of ITS1 sequences revealed that haplotypes A, B, and C accounted for 6.06%, 9.09%, and 69.70% of our detections, respectively, while 15.15% were comprised of haplotypes H–L, and extensive genetic diversity of ITS sequences was detected in samples from Gansu Province. Using RNAfold software, we analyzed the haplotypes of 124 ChineseD. destructorpopulations based on their ITS sequences, and the results showed that haplotypes A, B, C, E, F, and new haplotypes M–P accounted for 49.19%, 12.10%, 15.32%, 3.23%, 1.61%, and 18.55% of the total sequences, respectively. Infection tests on the potato cultivar ‘Helan 15’ showed significant difference in infection capacity among differentD. destructorpopulations. The information obtained in this study on spatial patterns ofD. destructorhaplotypes in China provides valuable insights into the development of an integrated approach for the management of this plant-parasitic nematode.
Recognizing the emergency department’s role in oncologic care: a review of the literature on unplanned acute care
Authors: Lash Rebecca S. , Hong Arthur S. , Bell Janice F. , Reed Sarah C. , Pettit Nicholas 
Published: June 2022

Abstract
Background
The global prevalence of cancer is rapidly increasing and will increase the acute care needs of patients with cancer, including emergency department (ED) care. Patients with cancer present to the ED across the cancer care continuum from diagnosis through treatment, survivorship, and end-of-life. This article describes the characteristics and determinants of ED visits, as well as challenges in the effort to define preventable ED visits in this population.

Findings
The most recent population-based estimates suggest 4% of all ED visits are cancer-related and roughly two thirds of these ED visits result in hospitalization—a 4-fold higher ED hospitalization rate than the general population. Approximately 44% of cancer patients visit the ED within 1 year of diagnosis, and more often have repeat ED visits within a short time frame, though there is substantial variability across cancer types. Similar patterns of cancer-related ED use are observed internationally across a range of different national payment and health system settings. ED use for patients with cancer likely reflects a complex interaction of individual and contextual factors—including provider behavior, health system characteristics, and health policies—that warrants greater attention in the literature.

Conclusions
Given the amount and complexity of cancer care delivered in the emergency setting, future research is recommended to examine specific symptoms associated with cancer-related ED visits, the contextual determinants of ED use, and definitions of preventable ED use specific to patients with cancer.
Selpercatinib-Induced Hypothyroidism Through Off-Target Inhibition of Type 2 Iodothyronine Deiodinase
Authors: Boucai Laura , Salas-Lucia Federico , Krishnamoorthy Gnana P. , Sherman Eric , Rudin Charles M. , Drilon Alexander , Bianco Antonio C. , Fagin James A. 
Published: June 2022

PURPOSE The development of the selective RET inhibitors selpercatinib and pralsetinib has revolutionized the treatment of metastatic progressive RET-mutant medullary thyroid carcinoma (MTC) and other RET-driven cancers, given their more favorable side-effect profile. The aim of this study is to investigate the mechanisms of selpercatinib-induced thyroid dysfunction in athyreotic patients with RET-mutant MTC and in patients with RET-mutant non–small-cell lung cancer (NSCLC) who had a functional thyroid. MATERIALS AND METHODS Thyroid hormone levels were evaluated in an observational cohort of five athyreotic patients with MTC and 30 patients with NSCLC before and after initiation of selpercatinib. In vitro experiments to identify the mechanism of selpercatinib-induced thyroid dysfunction were conducted in cells expressing endogenous D1, D2, and D3 iodothyronine deiodinases. RESULTS Upon initiating treatment with selpercatinib, athyreotic patients developed clinical hypothyroidism with approximately 60% lower T3 levels despite adequate levothyroxine supplementation, whereas in patients with NSCLC, who retain a normal thyroid, selpercatinib resulted in a more attenuated reduction in serum T3, which was dose-dependent. We conducted studies in cells endogenously expressing either D1, D2, or D3, the three iodothyronine deiodinases. Selpercatinib inhibited D2-mediated T3 production in MSTO-211 cells by 50%. A modest repression of D2 mRNA was present in human thyroid cancer TT cells that express RET, but not in the MSTO-211 cells that do not. No effect of the drug was observed on D1 (activating deiodinase) or D3 (inactivating deiodinase). Thus, a nontranscriptional effect of selpercatinib on D2 activity is the most plausible explanation for the low T3 levels. CONCLUSION An off-target effect of selpercatinib on D2-mediated T3 production leads to clinical hypothyroidism, primarily in levothyroxine-treated athyreotic patients. Liothyronine supplementation was needed to achieve normal T3 levels and restore clinical euthyroidism.
Pierre Bonnard: Bringing Painting to Life
Authors: de Bolla Peter 
Published: June 2022

Abstract
The French artist Pierre Bonnard created more than two thousand paintings, many of them now dispersed around museums across the world. He painted in a slightly eccentric manner—on unstretched canvas—and often worked on these paintings over decades. They typically depict closed spaces, interiors, that open out to vistas beyond the room. He also produced a number of self-portraits and a very large number of paintings depicting his muse, Marthe, often going about her toilette. Almost of all these paintings have very strange effects—for the most part overlooked by viewers from his own time to today. These effects, which Peter de Bolla calls “ghosts,” are often depictions hiding in plain sight. In this essay, de Bolla patiently explores how such effects can be seen in one painting, La salle à manger sur le jardin (1930–31), leading the viewer into the strange world Bonnard depicted.
Stereotactic Neurosurgical Robotics With Real-Time Patient Tracking: A Cadaveric Study
Authors: Robertson Faith C. , Wu Kyle C. , Sha Raahil M. , Amich Jose M. , Lal Avinash , Lee Benjamin H. , Kirollos Ramez W. , Chen Min Wei , Gormley William B. 
Published: June 2022

BACKGROUND:
Robotic neurosurgery may improve the accuracy, speed, and availability of stereotactic procedures. We recently developed a computer vision and artificial intelligence–driven frameless stereotaxy for nonimmobilized patients, creating an opportunity to develop accurate and rapidly deployable robots for bedside cranial intervention.

OBJECTIVE:
To validate a portable stereotactic surgical robot capable of frameless registration, real-time tracking, and accurate bedside catheter placement.

METHODS:
Four human cadavers were used to evaluate the robot's ability to maintain low surface registration and targeting error for 72 intracranial targets during head motion, ie, without rigid cranial fixation. Twenty-four intracranial catheters were placed robotically at predetermined targets. Placement accuracy was verified by computed tomography imaging.

RESULTS:
Robotic tracking of the moving cadaver heads occurred with a program runtime of 0.111 ± 0.013 seconds, and the movement command latency was only 0.002 ± 0.003 seconds. For surface error tracking, the robot sustained a 0.588 ± 0.105 mm registration accuracy during dynamic head motions (velocity of 6.647 ± 2.360 cm/s). For the 24 robotic-assisted intracranial catheter placements, the target registration error was 0.848 ± 0.590 mm, providing a user error of 0.339 ± 0.179 mm.

CONCLUSION:
Robotic-assisted stereotactic procedures on mobile subjects were feasible with this robot and computer vision image guidance technology. Frameless robotic neurosurgery potentiates surgery on nonimmobilized and awake patients both in the operating room and at the bedside. It can affect the field through improving the safety and ability to perform procedures such as ventriculostomy, stereo electroencephalography, biopsy, and potentially other novel procedures. If we envision catheter misplacement as a “never event,” robotics can facilitate that reality.
Endoscopic Endonasal Eustachian Tube Obliteration for Cerebrospinal Fluid Rhinorrhea: A Case Series and Scoping Review
Authors: Rimmer Ryan , Lilly Gabriela , Gupta Sachin , Ciporen Jeremy , Detwiller Kara , Cetas Justin , Dogan Aclan , Geltzeiler Mathew 
Published: June 2022

BACKGROUND:
Endoscopic endonasal eustachian tube obliteration (EEETO) is a valuable option for treating cerebrospinal fluid rhinorrhea (CSFR) after lateral skull base surgery. Several small case series describe different techniques because of the rarity of this indication.

OBJECTIVE:
To review available literature on EEETO focusing on technique and factors affecting success. We also contribute a new case series using a knotless barbed suture technique.

METHODS:
This was a retrospective chart review of EEETO using barbed suture for CSFR at our institution from 2018 to 2021. Scoping review was performed by searching PubMed for articles on EEETO for CSFR. Patients were pooled for data syntheses.

RESULTS:
Our retrospective series contained 7 patients. Two patients (28.6%) required revision, but all were ultimately successful. Six studies were identified in scoping review for a combined total of 23 patients. Most of the patients initially underwent translabyrinthine (52.2%) resection of vestibular schwannoma (82.6%). Average time to initial CSFR was 362.6 days (standard deviation ± 1034.2, range 0-4320 days). Twenty-two patients underwent lumbar drain, and 11 underwent prior surgical attempts before EEETO. The initial success rate of EEETO was 65.2%. In 8 patients needing revision, EEETO was ultimately successful in 6. There were no differences in demographics or presentation between successful and revision cases. Seven different techniques were described.

CONCLUSION:
EEETO can treat CSFR after lateral skull base surgery. Revision surgery is common and difficult to predict. Several techniques have been described, and utilization of barbed suture is a viable method with comparable success, but without the need for endoscopic knot tying.
The effect of exercise interventions on inflammatory markers in major depressive disorder: protocol for a systematic review and meta-analysis
Authors: Grunberg Diana , Martin Jason A. , Cryan John F. , O’Halloran Ken D. , Kelleher Eric , Dinan Timothy G. , Clarke Gerard 
Published: June 2022

Background: Depression currently affects 4.4% of the global population, and 93.7% of this population suffer from major depressive disorder (MDD) according to 2017 statistics. MDD patients are more likely to suffer from co-morbidities such as cardiovascular disease and high body mass index (BMI), thus contributing to its large cost to society. Throughout the literature, there are known links between inflammation and MDD. Interestingly, while exercise is considered a promising intervention for MDD, the mechanism(s) of action remain unclear, thereby preventing the creation of optimal, cost-saving, exercise “prescriptions” for those with MDD. Thus, the aim of this review and meta-analysis is to summarize and analyse the current literature exploring how quantified exercise interventions modulate inflammatory molecules in MDD patients. Methods: Electronic databases (APA PsycINFO, and PubMed/MEDLINE (EBSCO interface), EMBASE) will be searched using a detailed search strategy comprised of three search term themes: exercise, depression/MDD, and inflammation/inflammatory molecules. Only quantified exercise interventions performed in adult humans with MDD validated via a recognized diagnostic criterion will be included. Studies should also include a MDD control group and explore changes in inflammatory molecules. Examples of these molecules include: C-reactive protein (CRP), interleukin-6 (IL-6), interleukin-1 beta (IL-1b), tumour necrosis factor-alpha (TNF-a), homocysteine, d-dimer and myeloperoxidase (MPO). After eligible studies are identified, standardized data extraction will be employed and the risk of bias in each study will be appraised using the Cochrane handbook checklists. In the event of two or more homogenous studies exploring exercise effects over a similar time period, raw mean differences or standardized mean differences will be pooled using random effects analysis. This systematic review and meta-analysis will be reported according to the Preferred Reporting Items for Systematic reviews and Meta-Analyses (PRISMA) guidelines. Dissemination: This systematic review and meta-analysis will be disseminated in peer-reviewed journals. PROSPERO registration: CRD42020186006 (31/08/2020)