Prediction of Vacuum Ultraviolet/Ultraviolet Gas-Phase Absorption Spectra Using Molecular Feature Representations and Machine Learning.

Ultraviolet (UV) absorption spectroscopy is a widely used tool for quantitative and qualitative analyses of chemical compounds. In the gas phase, vacuum UV (VUV) and UV absorption spectra are specific and diagnostic for many small molecules. An accurate prediction of VUV/UV absorption spectra can aid the characterization of new or unknown molecules in areas such as fuels, forensics, and pharmaceutical research. An alternative to quantum chemical spectral prediction is the use of artificial intelligence. Here, different molecular feature representation techniques were used and developed to encode chemical structures for testing three machine learning models to predict gas-phase VUV/UV absorption spectra. Structure data files (.sdf) and VUV/UV absorption spectra for 1397 volatile and semivolatile chemical compounds were used to train and test the models. New molecular features (termed ABOCH) were introduced to better capture pi-bonding, aromaticity, and halogenation. The incorporation of these new features benefited spectral prediction and demonstrated superior performance compared to computationally intensive molecular-based deep learning methods. Of the machine learning methods, the use of a Random Forest regressor returned the best accuracy score with the shortest training time. The developed machine learning prediction model also outperformed spectral predictions based on the time-dependent density functional theory.

MEMO: dataset and methods for robust multimodal retinal image registration with large or small vessel density differences.

The measurement of retinal blood flow (RBF) in capillaries can provide a powerful biomarker for the early diagnosis and treatment of ocular diseases. However, no single modality can determine capillary flowrates with high precision. Combining erythrocyte-mediated angiography (EMA) with optical coherence tomography angiography (OCTA) has the potential to achieve this goal, as EMA can measure the absolute RBF of retinal microvasculature and OCTA can provide the structural images of capillaries. However, multimodal retinal image registration between these two modalities remains largely unexplored. To fill this gap, we establish MEMO, the first public multimodal EMA and OCTA retinal image dataset. A unique challenge in multimodal retinal image registration between these modalities is the relatively large difference in vessel density (VD). To address this challenge, we propose a segmentation-based deep-learning framework (VDD-Reg), which provides robust results despite differences in vessel density. VDD-Reg consists of a vessel segmentation module and a registration module. To train the vessel segmentation module, we further designed a two-stage semi-supervised learning framework (LVD-Seg) combining supervised and unsupervised losses. We demonstrate that VDD-Reg outperforms existing methods quantitatively and qualitatively for cases of both small VD differences (using the CF-FA dataset) and large VD differences (using our MEMO dataset). Moreover, VDD-Reg requires as few as three annotated vessel segmentation masks to maintain its accuracy, demonstrating its feasibility.

Improved outcomes following gastrointestinal surgery among people living with HIV in the HAART-era: A scoping review.

BACKGROUND: This study aimed to review the varied 1-4 gastrointestinal (GI) system surgical outcomes among people living with Human Immunodeficiency Virus (PLWH) in the HAART-era. METHODS: MEDLINE and EMBASE were searched for primary publications on GI surgery outcomes exclusively in HAART-treated HIV patients. NSQIP-reported complications (NRCs), all-cause complications (ACC) and HIV disease parameters were extracted. RESULTS: 12 studies met study inclusion criteria, examining bowel (4), bariatric (5), cholecystectomy (1), appendectomy (1), and other general abdominal operations (1). The NRC rate was 0%, ≥44.4% and 13.3% in bariatric, bowel and appendix surgeries, respectively. Over half of NRCs were infectious. HAART-treated patients had lower ACC, LOS, and sepsis versus untreated-HIV, and higher ACC, LOS and reoperation rates versus HIV-negative patients. CONCLUSION: HAART use is associated with markedly improved NRC outcomes post GI surgery among PLWH; however, these remained inferior to those documented among HIV uninfected individuals.

Association of Speckle-Based Blood Flow Measurements and Fluorescein Angiography in Infants with Retinopathy of Prematurity.

Purpose: To determine the correlation between blood flow metrics measured by intravenous fluorescein angiography (IVFA) and the blood flow velocity index (BFVi) obtained by laser speckle contrast imaging (LSCI) in infants with retinopathy of prematurity (ROP). Design: Prospective comparative pilot study. Subjects: Seven eyes from 7 subjects with ROP. Methods: Unilateral LSCI and IVFA data were obtained from each subject in the neonatal intensive care unit. Five LSCI-based metrics and 5 IVFA-based metrics were extracted from images to quantify blood flow patterns in the same region of interest. Correlation between LSCI-based and IVFA-based blood flow metrics was compared between 2 subgroups of ROP severity: moderate ROP (defined as stage ≤ 2 without Plus disease) and severe ROP (defined as stage ≥3 or Plus disease). Main Outcome Measures: Pearson and Kendall rank correlation coefficients between IVFA and LSCI metrics; Student t test P values comparing LSCI metrics between "severe" and "moderate" ROP groups. Results: Pearson correlations between IVFA and LSCI included arterial-venous transit time (AVTT) and peak BFVi (pBFVi; r = -0.917; P = 0.004), AVTT and dip BFVi (dBFVi; r = -0.920; P = 0.003), AVTT and mean BFVi (r = -0.927- P = 0.003), and AVTT and volumetric rise index (r = -0.779; P = 0.039). Kendall rank correlation between AVTT and dBFVi was r = -0.619 (P = 0.051). pBFVi was higher in severe ROP than in moderate ROP (8.4 ± 0.6 and 4.4 ± 1.8, respectively; P = 0.0045 using the 2-sample t test with pooled variance and P = 0.0952 using the Wilcoxon rank-sum test). Conclusions: Correlation was found between blood flow metrics obtained by IVFA and noninvasive LSCI techniques. We demonstrate the feasibility of obtaining quantitative metrics using LSCI in infants with ROP in this pilot study; however, further investigation is needed to evaluate its potential use in clinical assessment of ROP severity. Financial Disclosures: Proprietary or commercial disclosure may be found in the Footnotes and Disclosures at the end of this article.

Utilization and Patient-Reported Outcomes of Direct-to-Consumer Telemedicine During the First 6 Weeks of the COVID-19 Pandemic in the Largest Pediatric Ambulatory Network in New York State.

Objective: We aimed to (1) describe telemedicine utilization and usability during the first 6 weeks of the pandemic and (2) determine if usability varied by individual- or visit-level characteristics. Methods: We conducted a retrospective cohort study of ambulatory pediatric telemedicine visits occurring between March 10, 2020, and April 18, 2020, across a large academic health system. We performed manual chart review to assess individual- and visit-level characteristics and invited caregivers to respond to an adapted Telehealth Usability Questionnaire (TUQ). We used multiple logistic regression to determine predictors of high usability. Results: There were 3,197 ambulatory pediatric telemedicine visits, representing 2,967 unique patients. Patients were racially/ethnically diverse (42.5% non-Hispanic White) and primarily English-speaking (89.2%). Surveys were completed by 441 (17%) of those invited. Every item of the TUQ had agreement or strong agreement from the majority of respondents. Compared with non-Hispanic White, non-Hispanic Asian identity was associated with lower usability in three domains and overall, and non-Hispanic Black identity was associated with higher satisfaction and future use. As compared with caregivers of infants younger than 1 year, caregivers of older patients reported lower usability in the three domains. Conclusions: Telemedicine was successfully implemented across 18 ambulatory pediatric specialties in the largest health system in New York State at the onset of COVID-19, and caregivers found it usable and acceptable. Usability scores did not vary by visit-level characteristics but did vary by race/ethnicity and age. Further research is necessary to identify modifiable drivers of the patient experience, particularly in non-Hispanic Asian communities and older adolescents.

Optimising oral cancer reconstruction: a retrospective cohort study on the modified radial forearm free flap technique to eliminate the need for a secondary donor site.

The radial forearm free flap (RFFF) is commonly used in the reconstruction of oral cancer patients. Traditional RFFF (TRFFF) techniques, which often require a secondary donor site to repair the forearm defect, may result in a scar extending to the dorsal hand. This can lead to significant functional and aesthetic concerns in the forearm. We designed a modified RFFF (MRFFF) that incorporates a glasses-shaped flap and features deep venous drainage. To evaluate its effectiveness we conducted a retrospective chart review of 105 patients with oral squamous cell carcinoma who underwent reconstructive surgery between 2018 and 2022. These patients were treated either with a TRFFF (n = 60) or the newly developed MRFFF (n = 45). Our inclusion criteria, guided by preliminary surgical experience prior to initiating the study, stipulated that single oral defects should be no larger than 6 × 6 cm2, and adjacent double defects no larger than 3 × 6 cm2. Flap size, pedicle length, harvesting duration, and anastomosis during the surgical procedure were compared between the two techniques. Preoperative and postoperative oral function, recurrence, mortality, and dorsal scarring were recorded. One-week, one-month, and six-month postoperative subjective aesthetics assessments, and self-reported postoperative donor hand function, were measured using the Michigan hand questionnaire (MHQ). There were no significant differences between the groups in terms of flap size, pedicle length, harvesting time, anastomosis time, postoperative oral function, recurrence, and mortality. However, patients with a MRFFF did not require a second donor graft site and did not have scars extending to the dorsal forearm. They also had significantly improved postoperative aesthetic outcomes (1 week: 70.6%, 1 month: 62.2%) and donor hand function (1 week: 54.6%, 1 month: 40.4%) compared with the TRFFF group (p < 0.001). The MRFFF eliminates the need for secondary donor sites and improves primary donor site outcomes. It is versatile and can be employed for either single or composite oral defects. Through extensive case studies, we have defined its specific scope: it is suitable for single defects measuring no more than 6 × 6 cm2, or for composite defects no larger than 3 × 6 cm2. Furthermore, it does not compromise the functional recovery of the recipient site, and should be widely adopted for all qualifying patients.

Mismatched Postsurgical Opioid Prescription to Liver Transplant Patients: A Retrospective Cohort Study From a Single High-volume Transplant Center.

BACKGROUND: Improper opioid prescription after surgery is a well-documented iatrogenic contributor to the current opioid epidemic in North America. In fact, opioids are known to be overprescribed to liver transplant patients, and liver transplant patients with high doses or prolonged postsurgical opioid use have higher risks of graft failure and death. METHODS: This is a retrospective cohort study of 552 opioid-naive patients undergoing liver transplant at an academic center between 2012 and 2019. The primary outcome was the discrepancy between the prescribed discharge opioid daily dose and each patient's own inpatient opioid consumption 24 h before discharge. Variables were analyzed with Wilcoxon and chi-square tests and logistic regression. RESULTS: Opioids were overprescribed in 65.9% of patients, and 54.3% of patients who required no opioids the day before discharge were discharged with opioid prescriptions. In contrast, opioids were underprescribed in 13.4% of patients, among whom 27.0% consumed inpatient opioids but received no discharge opioid prescription. The median prescribed opioid daily dose was 333.3% and 56.3% of the median inpatient opioid daily dose in opioid overprescribed and underprescribed patients, respectively. Importantly, opioid underprescribed patients had higher rates of opioid refill 1 to 30 and 31 to 90 d after discharge, and the rate of opioid underprescription more than doubled from 2016 to 2019. CONCLUSIONS: Opioids are both over- and underprescribed to liver transplant patients, and opioid underprescribed patients had higher rates of opioid refill. Therefore, we proposed to prescribe discharge opioid prescriptions based on liver transplant patients' inpatient opioid consumption to provide patient-centered opioid prescriptions.

Factors Associated With Attendance for Cardiac Neurodevelopmental Evaluation.

BACKGROUND AND OBJECTIVES: Neurodevelopmental evaluation of toddlers with complex congenital heart disease is recommended but reported frequency is low. Data on barriers to attending neurodevelopmental follow-up are limited. This study aims to estimate the attendance rate for a toddler neurodevelopmental evaluation in a contemporary multicenter cohort and to assess patient and center level factors associated with attending this evaluation. METHODS: This is a retrospective cohort study of children born between September 2017 and September 2018 who underwent cardiopulmonary bypass in their first year of life at a center contributing data to the Cardiac Neurodevelopmental Outcome Collaborative and Pediatric Cardiac Critical Care Consortium clinical registries. The primary outcome was attendance for a neurodevelopmental evaluation between 11 and 30 months of age. Sociodemographic and medical characteristics and center factors specific to neurodevelopmental program design were considered as predictors for attendance. RESULTS: Among 2385 patients eligible from 16 cardiac centers, the attendance rate was 29.0% (692 of 2385), with a range of 7.8% to 54.3% across individual centers. In multivariable logistic regression models, hospital-initiated (versus family-initiated) scheduling for neurodevelopmental evaluation had the largest odds ratio in predicting attendance (odds ratio = 4.24, 95% confidence interval, 2.74-6.55). Other predictors of attendance included antenatal diagnosis, absence of Trisomy 21, higher Society of Thoracic Surgeons-European Association for Cardio-Thoracic Surgery mortality category, longer postoperative length of stay, private insurance, and residing a shorter distance from the hospital. CONCLUSIONS: Attendance rates reflect some improvement but remain low. Changes to program infrastructure and design and minimizing barriers affecting access to care are essential components for improving neurodevelopmental care and outcomes for children with congenital heart disease.

Imaging the electron charge density in monolayer MoS2 at the Ångstrom scale.

Four-dimensional scanning transmission electron microscopy (4D-STEM) has recently gained widespread attention for its ability to image atomic electric fields with sub-Ångstrom spatial resolution. These electric field maps represent the integrated effect of the nucleus, core electrons and valence electrons, and separating their contributions is non-trivial. In this paper, we utilized simultaneously acquired 4D-STEM center of mass (CoM) images and annular dark field (ADF) images to determine the projected electron charge density in monolayer MoS2. We evaluate the contributions of both the core electrons and the valence electrons to the derived electron charge density; however, due to blurring by the probe shape, the valence electron contribution forms a nearly featureless background while most of the spatial modulation comes from the core electrons. Our findings highlight the importance of probe shape in interpreting charge densities derived from 4D-STEM and the need for smaller electron probes.

Sex Trafficking in New York City and Vulnerabilities to Re-Trafficking.

Human trafficking occurs in a cycle of coercion and exploitation of vulnerable people; yet, little is known about those who are trafficked more than one time (re-trafficked). Our study sought to describe the trafficking experiences and explore vulnerabilities to re-trafficking in an urban, majority immigrant, population. This study is part of a parent cohort study that enrolls patients at the EMPOWER Center in New York City, which provides trauma-informed obstetric and gynecologic services to victims of sexual- and gender-based violence. Retrospective chart review was conducted on patients with a history of sex trafficking who were evaluated at the EMPOWER Center from February 2013 to January 2021. A total of 87 patients were enrolled in this study, 23 (26.4%) of whom had been re-trafficked. All were women. Most (88.5%) were victims of international trafficking, most often from Mexico or the Caribbean/Central America. Nine (10.3%) reported contraceptive use and six (6.9%) experienced forced substance use while trafficked. The most reported barriers that women faced in escaping trafficking were threat of violence (28.7%) and financial dependence (19.5%). Re-trafficked patients were more likely to have a history of being undocumented (odds ratio [OR] = 5.29; 95% confidence intervals [CI] [1.34, 20.94]) and experienced childhood sexual abuse (OR = 2.99; 95% CI [1.10, 8.16]), experienced childhood physical abuse (OR = 3.33; 95% CI [1.18, 9.39]), and lived with a non-parent family member (OR = 6.56; 95% CI [1.71, 25.23]). Although these vulnerabilities were no longer significant when analyzed in a parsimonious multivariate logistic regression model adjusting for the other significant variables, likely due to the limited sample size. Almost half (46.0%) reported ongoing emotional effects from being trafficked, which did not vary by re-trafficking status. Our study highlights potential pre-trafficking vulnerabilities, illustrates the complexity of the trafficking experience, and presents potential risk factors for being re-trafficked.

Availability of Outpatient Child Psychiatric Care During COVID-19: A Simulated-Patient Study in Three U.S. Cities.

OBJECTIVE: In this study, the authors sought to ascertain the availability of outpatient child psychiatric appointments in three U.S. cities. METHODS: Using a simulated-patient methodology, investigators called 322 psychiatrists who were listed in a major insurer's database for three U.S. cities, and they attempted to make appointments for a child with three payment types: Blue Cross-Blue Shield, Medicaid, and self-pay. RESULTS: Initial appointments were available 11% of the time, and it was most difficult to obtain an appointment under Medicaid coverage. Nineteen percent of phone numbers were wrong, and 25% of psychiatrists were not accepting new patients. CONCLUSIONS: These results are concerning given the current mental health crisis among youths and suggest the need for more psychiatrists, higher reimbursement rates for psychiatric services, and continued efforts to increase access to care. This study also highlights the need for insurance companies to maintain accurate information in their databases.

Improving follow-up rates by optimizing patient educational materials in retinopathy of prematurity.

PURPOSE: To examine the impact of newly designed retinopathy of prematurity (ROP) patient educational materials adherent to health literacy guidelines on improving parent understanding of ROP, perceived importance of follow-up care, and subsequent outpatient follow-up attendance rates. METHODS: This was a repeated-measures study of parents of premature infants at risk for developing ROP. ROP educational materials were redesigned to adhere to current NIH and AMA reading level guidelines. Participants completed surveys that assessed understanding of ROP and perceived importance of clinic follow-up before and after receiving either materials currently available on the website of the American Association for Pediatric Ophthalmology and Strabismus (AAPOS), or the newly designed materials. Results were analyzed to evaluate for an improvement in parent knowledge of ROP and follow-up compliance. RESULTS: Parent ROP knowledge scores improved significantly after receiving educational materials for both the AAPOS materials (55.9% vs 83.7% [P < 0.001]) and the new materials (60.9% vs 91.8% [P < 0.001]). Average post-survey ROP knowledge scores were significantly higher among participants that received the new materials compared to the AAPOS materials (91.8% vs 83.7%, [P < 0.001]). Follow-up attendance rates improved in both groups, with a significantly improved rate from pre-study baseline among the new materials group (80.0% vs 68.2%, [P = 0.008). CONCLUSIONS: Implementation of educational materials significantly improved parent understanding of ROP; combined with knowledge assessment, it also improved follow-up compliance. Materials designed to adhere to health literacy guidelines are the most effective resources for improving knowledge of ROP and follow-up attendance.

Ambipolar Thickness-Dependent Thermoelectric Measurements of WSe2.

Thermoelectric materials can harvest electrical energy from temperature gradients, and could play a role as power supplies for sensors and other devices. Here, we characterize fundamental in-plane electrical and thermoelectric properties of layered WSe2 over a range of thicknesses, from 10 to 96 nm, between 300 and 400 K. The devices are electrostatically gated with an ion gel, enabling us to probe both electron and hole regimes over a large range of carrier densities. We extract the highest n- and p-type Seebeck coefficients for thin-film WSe2, -500 and 950 µV/K respectively, reported to date at room temperature. We also emphasize the importance of low substrate thermal conductivity on such lateral thermoelectric measurements, improving this platform for future studies on other nanomaterials.

Combination of Multiple Low-Risk Lifestyle Behaviors and Incident Type 2 Diabetes: A Systematic Review and Dose-Response Meta-analysis of Prospective Cohort Studies.

OBJECTIVE: Combined low-risk lifestyle behaviors (LRLBs) have been associated with a reduction in type 2 diabetes risk. This relationship has not been systematically quantified. RESEARCH DESIGN AND METHODS: A systematic review and meta-analysis was conducted to assess the association of combined LRLBs with type 2 diabetes. Databases were searched up to September 2022. Prospective cohort studies reporting the association between a minimum of three combined LRLBs (including healthy diet) with incident type 2 diabetes were included. Independent reviewers extracted data and assessed study quality. Risk estimates of extreme comparisons were pooled using a random-effects model. Global dose-response meta-analysis (DRM) for maximum adherence was estimated using a one-stage linear mixed model. The certainty of the evidence was assessed using GRADE (Grading of Recommendations, Assessment, Development and Evaluations). RESULTS: Thirty cohort comparisons (n = 1,693,753) involving 75,669 incident type 2 diabetes cases were included. LRLBs, with author-defined ranges, were healthy body weight, healthy diet, regular exercise, smoking abstinence or cessation, and light alcohol consumption. LRLBs were associated with 80% lower risk of type 2 diabetes (relative risk [RR] 0.20; 95% CI 0.17-0.23), comparing the highest with lowest adherence. Global DRM for maximum adherence to all five LRLBs reached 85% protection (RR 0.15; 95% CI 0.12-0.18). The overall certainty of the evidence was graded as high. CONCLUSIONS: There is a very good indication that a combination of LRLBs that includes maintaining a healthy bodyweight, healthy diet, regular exercise, smoking abstinence or cessation, and light alcohol consumption is associated with a lower risk of incident type 2 diabetes.

Baltimore pediatric ocular trauma study: Health disparities and outcomes in pediatric and adolescent open globe trauma.

Purpose Children represent approximately one-third of patients with serious ocular injuries. Our study evaluates associations between race and socioeconomic status in presentation and outcomes of pediatric and adolescent traumatic open globe injuries. Methods We conducted a retrospective chart review of traumatic open globe injuries in pediatric and adolescent patients presenting to Johns Hopkins Hospital and University of Maryland Medical Center between 2006 and 2020. Variables assessed included age, gender, parent-identified race, median household income, mechanism of injury, initial and final visual acuity (VA), and length of follow-up. Results Eighty patients ranging from 4 months to 17.7 years (mean 9.3 years) presented with traumatic open globe injury. Identifications were 28 White (35%), 38 Black (48%), and 5 Hispanic (6%). Initial presenting and final VA, pediatric ocular trauma score (POTS), and length of follow-up did not differ significantly among race, gender, or income. Black patients had higher rates of blunt trauma (odds ratio (OR) 3.81; 95% confidence interval (CI) 0.95-15.24, p = 0.07), uveal prolapse (OR 3.58; 95% CI 1.03-12.43; p = 0.049), and enucleation (OR 10.55; 95% CI 1.26-88.31). Hispanic patients presented at a younger age of 2.8 years mean age vs. 9.9 years (p = 0.004) for others. Conclusion Visual outcomes following traumatic open globe injury were independent of race, gender, or income. However, blunt trauma, uveal prolapse, and enucleation rates were higher in Black patients, and ocular trauma occurred at a younger age in Hispanic patients.

Algorithmic identification of atypical diabetes in electronic health record (EHR) systems.

AIMS: Understanding atypical forms of diabetes (AD) may advance precision medicine, but methods to identify such patients are needed. We propose an electronic health record (EHR)-based algorithmic approach to identify patients who may have AD, specifically those with insulin-sufficient, non-metabolic diabetes, in order to improve feasibility of identifying these patients through detailed chart review. METHODS: Patients with likely T2D were selected using a validated machine-learning (ML) algorithm applied to EHR data. "Typical" T2D cases were removed by excluding individuals with obesity, evidence of dyslipidemia, antibody-positive diabetes, or cystic fibrosis. To filter out likely type 1 diabetes (T1D) cases, we applied six additional "branch algorithms," relying on various clinical characteristics, which resulted in six overlapping cohorts. Diabetes type was classified by manual chart review as atypical, not atypical, or indeterminate due to missing information. RESULTS: Of 114,975 biobank participants, the algorithms collectively identified 119 (0.1%) potential AD cases, of which 16 (0.014%) were confirmed after expert review. The branch algorithm that excluded T1D based on outpatient insulin use had the highest percentage yield of AD (13 of 27; 48.2% yield). Together, the 16 AD cases had significantly lower BMI and higher HDL than either unselected T1D or T2D cases identified by ML algorithms (P<0.05). Compared to the ML T1D group, the AD group had a significantly higher T2D polygenic score (P<0.01) and lower hemoglobin A1c (P<0.01). CONCLUSION: Our EHR-based algorithms followed by manual chart review identified collectively 16 individuals with AD, representing 0.22% of biobank enrollees with T2D. With a maximum yield of 48% cases after manual chart review, our algorithms have the potential to drastically improve efficiency of AD identification. Recognizing patients with AD may inform on the heterogeneity of T2D and facilitate enrollment in studies like the Rare and Atypical Diabetes Network (RADIANT).