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We report vibrational spectra of the H 2 -tagged, cryogenically cooled X -  · HOCl (X = Cl, Br, and I) ion-molecule complexes and analyze the resulting band patterns with electronic structure calculations and an anharmonic theoretical treatment of nuclear motions on extended potential energy surfaces. The complexes are formed by "ligand exchange" reactions of X -  · (H 2 O) n clusters with HOCl molecules at low pressure (∼10 -2  mbar) in a radio frequency ion guide. The spectra generally feature many bands in addition to the fundamentals expected at the double harmonic level. These "extra bands" appear in patterns that are similar to those displayed by the X -  · HOD analogs, where they are assigned to excitations of nominally IR forbidden overtones and combination bands. The interactions driving these features include mechanical and electronic anharmonicities. Particularly intense bands are observed for the v = 0 → 2 transitions of the out-of-plane bending soft modes of the HOCl molecule relative to the ions. These involve displacements that act to break the strong H-bond to the ion, which give rise to large quadratic dependences of the electric dipoles (electronic anharmonicities) that drive the transition moments for the overtone bands. On the other hand, overtone bands arising from the intramolecular OH bending modes of HOCl are traced to mechanical anharmonic coupling with the v = 1 level of the OH stretch (Fermi resonances). These interactions are similar in strength to those reported earlier for the X -  · HOD complexes.

Importance: Understanding the differences and potential synergies between traditional clinician assessment and automated machine learning might enable more accurate and useful suicide risk detection., Objective: To evaluate the respective and combined abilities of a real-time machine learning model and the Columbia Suicide Severity Rating Scale (C-SSRS) to predict suicide attempt (SA) and suicidal ideation (SI)., Design, Setting, and Participants: This cohort study included encounters with adult patients (aged ≥18 years) at a major academic medical center. The C-SSRS was administered during routine care, and a Vanderbilt Suicide Attempt and Ideation Likelihood (VSAIL) prediction was generated in the electronic health record. Encounters took place in the inpatient, ambulatory surgical, and emergency department settings. Data were collected from June 2019 to September 2020., Main Outcomes and Measures: Primary outcomes were the incidence of SA and SI, encoded as International Classification of Diseases codes, occurring within various time periods after an index visit. We evaluated the retrospective validity of the C-SSRS, VSAIL, and ensemble models combining both. Discrimination metrics included area under the receiver operating curve (AUROC), area under the precision-recall curve (AUPR), sensitivity, specificity, positive predictive value (PPV), and negative predictive value (NPV)., Results: The cohort included 120 398 unique index visits for 83 394 patients (mean [SD] age, 51.2 [20.6] years; 38 107 [46%] men; 45 273 [54%] women; 13 644 [16%] Black; 63 869 [77%] White). Within 30 days of an index visit, the combined models had higher AUROC (SA: 0.874-0.887; SI: 0.869-0.879) than both the VSAIL (SA: 0.729; SI: 0.773) and C-SSRS (SA: 0.823; SI: 0.777) models. In the highest risk-decile, ensemble methods had PPV of 1.3% to 1.4% for SA and 8.3% to 8.7% for SI and sensitivity of 77.6% to 79.5% for SA and 67.4% to 70.1% for SI, outperforming VSAIL (PPV for SA: 0.4%; PPV for SI: 3.9%; sensitivity for SA: 28.8%; sensitivity for SI: 35.1%) and C-SSRS (PPV for SA: 0.5%; PPV for SI: 3.5%; sensitivity for SA: 76.6%; sensitivity for SI: 68.8%)., Conclusions and Relevance: In this study, suicide risk prediction was optimal when leveraging both in-person screening (for acute measures of risk in patient-reported suicidality) and historical EHR data (for underlying clinical factors that can quantify a patient's passive risk level). To improve suicide risk classification, prediction systems could combine pretrained machine learning with structured clinician assessment without needing to retrain the original model.

Interruptive clinical decision support systems, both within and outside of electronic health records, are a resource that should be used sparingly and monitored closely. Excessive use of interruptive alerting can quickly lead to alert fatigue and decreased effectiveness and ignoring of alerts. In this review, we discuss the evidence for effective alert stewardship as well as practices and methods we have found useful to assess interruptive alert burden, reduce excessive firings, optimize alert effectiveness, and establish quality governance at our institutions. We also discuss the importance of a holistic view of the alerting ecosystem beyond the electronic health record., Competing Interests: None declared., (Thieme. All rights reserved.)

In the presence of a halide ion, hypohalous acids can adopt two binding motifs upon formation of the ion-molecule complexes [XHOY] - (X, Y = Cl, Br, I): a hydrogen (HB) bond to the acid OH group and a halogen (XB) bond between the anion and the acid halogen. Here we isolate the X-bonded Cl - ·IOH ion-molecule complex by collisions of I - ·(H 2 O) n clusters with HOCl vapor and measure its vibrational spectrum by IR photodissociation of the H 2 -tagged complex. Anharmonic analysis of its vibrational band pattern reveals that formation of the XB complex results in dramatic lowering of the HOI bending fundamental frequency and elongation of the O-I bond (by 168 cm -1 and 0.13 Å, respectively, relative to isolated HOI). The frequency of the O-I stretch (estimated 436 cm -1 ) is also encoded in the spectrum by the weak v = 0 → 2 overtone transition at 872 cm -1 .

The speciation of strong acids like HNO 3 under conditions of restricted hydration is an important factor in the rates of chemical reactions at the air-water interface. Here, we explore the trade-offs at play when HNO 3 is attached to alkali ions (Li + -Cs + ) with four water molecules in their primary hydration shells. This is achieved by analyzing the vibrational spectra of the M + ·(HNO 3 )(H 2 O) 5 clusters cooled to about 20 K in a cryogenic photofragmentation mass spectrometer. The local acidity of the acidic OH group is estimated by the extent of the red shift in its stretching frequency when attached to a single water molecule. The persistence of this local structural motif (HNO 3 -H 2 O) in all of these alkali metal clusters enables us to determine the competition between the effect of the direct complexation of the acid with the cation, which acts to enhance acidity, and the role of the water network in the first hydration shell around the ions, which acts to counter (screen) the intrinsic effect of the ion. Analysis of the vibrational features associated with the acid molecule, as well as those of the water network, reveals how cooperative interactions in the microhydration regime conspire to effectively offset the intrinsic enhancement of HNO 3 acidity afforded by attachment to the smaller cations.

The effects of anharmonicity on the spectral features of strong ionic hydrogen bonds are explored through reduced dimensional studies of the couplings between the hydrogen bonding OH and the donor-acceptor OO stretching vibrations in protonated water clusters with 2-4 water molecules. Specifically, this study focuses on how the anharmonicities and couplings in these ions are reflected in the vibrational spectra by exploring the intensities of the transitions to states with excitation in both the OH and the OO stretching vibrations and changes in the frequency of the OO stretching vibration when the OH stretching vibration is excited. These questions are addressed through the application of several approximate treatments that are based on an adiabatic separation of the high-frequency OH and low-frequency OO stretching vibrations as well as low-order expansions of the potential and dipole surfaces. While an adiabatic approximation captures most of the trends found in the spectra and from an analysis of the two-dimensional model, a vibrational Franck-Condon approach fails to capture the intensities of these transitions. Of the terms in the expansion of the dipole moment function, those that are proportional to Δ r OH and Δ r OH 2 are found to provide the largest contributions to the calculated intensities of the transitions involving excitation of both the OH and the OO stretches. This leads to the conclusion that the intensities of these transitions encode information about the frequency and anharmonicity of the OH stretching vibration and how they are affected by changes in the OO distance. The anharmonicity of the potential also leads to changes in the OO stretching frequency with excitation of the OH stretching vibration. The direction of this change in frequency encodes additional information about the strength of the ionic hydrogen bond.

Background: This study evaluated synchronous audiovisual telehealth and audio-only visits for patients with inflammatory bowel disease (IBD) to determine frequency of successful telehealth visits and determine what factors increase the likelihood of completion., Methods: Data were collected from March to July 2020 in a tertiary care adult IBD clinic that was transitioned to a fully telehealth model. A protocol for telehealth was implemented. A retrospective analysis was performed using electronic medical record (EMR) data. All patients were scheduled for video telehealth. If this failed, providers attempted to conduct the visit as audio only., Results: Between March and July 2020, 2571 telehealth visits were scheduled for adult patients with IBD. Of these, 2498 (99%) were successfully completed by video or phone. Sixty percent were female, and the median age was 41 years. Eighty six percent of the population was white, 8% black, 2% other, and 4% were missing. Seventy-five percent had commercial insurance, 15% had Medicare, 5% had Medicaid, and 5% had other insurance. No significant factors were found for an attempted but completely failed visit. Using a multivariate logistic regression model, increasing age (odds ratio, 1.80; 95% CI, 1.55-2.08; P < 0.05), noncommercial insurance status (odds ratio, 1.89; 95% CI, 1.61-2.21; P < 0.05), and black race (odds ratio, 2.07; 95% CI, 1.38-3.08; P < 0.05) increased the likelihood of a video encounter failure., Conclusions: There is a high success rate for telehealth within an IBD population with defined clinic protocols. Certain patient characteristics such as age, race, and health insurance type increase the risk of failure of a video visit., (© 2021 Crohn’s & Colitis Foundation. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.)

Purpose: The purpose of this study was to evaluate the current state of problem list maintenance at an academic medical center., Summary: We included problem list data for patients who had at least 2 face-to-face encounters at Vanderbilt University Medical Center or its clinics between January 1, 2018, and December 31, 2019. We used the frequency of problem list additions, resolutions, deletions, duplicate problems (exact and SNOMED CT duplicates), inconsistencies (contradicting stages of disease state), and items that could be documented elsewhere in the electronic health record as surrogate markers of problem list maintenance. Descriptive statistics were used to summarize the results. A total of 546,510 patients met inclusion criteria. There were 3,762 (0.7%) patients who had the exact same active problem listed more than once. SNOMED CT code duplications occurred in the records for 56,399 (10.5%) patients. Of the patients with asthma, 2.5% (223/8,779) had contradicting asthma stages active on their problem list, and 6.4% (950/14,950) of patients with chronic kidney disease (CKD) had contradicting CKD stages. In addition, 17,205 (3.1%) patients had 20,365 active family history problems and 39,464 (7.2%) patients had an allergy documented on their problem list. On average, there were 43.7 (95% confidence interval [CI], 14-73.4) additions, 8.7 (95% CI, 0.1-17.4) resolutions, and 2.1 (95% CI, 0-4.6) deletions of problems per 100 face-to-face encounters, inpatient or outpatient., Conclusion: Our study suggests areas for improvement for problem list maintenance. Further studies into semantic duplication and clinical decision support tools to encourage problem list maintenance and deduplication are needed., (© American Society of Health-System Pharmacists 2021. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.)

A sparse linear algebra based implementation of Rayleigh-Schrödinger vibrational perturbation theory is presented. This implementation allows for flexibility in the coordinates used to expand the vibrational Hamiltonian as well as the order to which the perturbation theory is performed. It also provides a powerful tool for investigating the origin of spectral intensity and transition frequencies. Specifically, this flexibility allows for the analysis of which terms in the expansions of the Hamiltonian and dipole surface lead to the largest corrections to the energies and transition intensities, and how these conclusions depend on the coordinates used for these expansions. Comparisons of corrections to transition frequencies are reported for the Morse oscillator when the potential is expanded in Δr and Morse coordinates as well as for water, water dimer, and peroxynitrous acid when the molecular Hamiltonians and dipole surfaces are expanded in Cartesian displacement coordinates and in the displacements of the bond-angle-dihedral internal coordinates. Further comparisons of the corrections to the transitions moments are made for H 2 O and (H 2 O) 2 . It is found that while the transition frequencies and intensities are independent of coordinate choice, a good choice of coordinates leads to a cleaner interpretation of the origins of the anharmonicities in these systems.

Objective: Prolonged pre-procedural fasting in children is associated with decreased patient and family satisfaction and increased patient hemodynamic instability. Practice guidelines recommend clear liquid fasting times of 2 h. We aimed to decrease pre-procedural clear liquid fasting time from 10 h 13 min to 5 h for pediatric hospital medicine (PHM) patients., Methods: All children admitted to the PHM service at a quaternary care children's hospital with an NPO (nil per os) order associated with a procedure requiring general anesthesia or sedation from November 2, 2017 to September 19, 2021 were included. The primary outcome measure was the average time from clear liquid fasting end time to anesthesia start time. The process measure was the percent of NPO orders including a documented clear liquid fasting end time. Balancing measures were aspiration events and case delays/cancellations. Statistical process control charts were used to analyze outcomes., Results: Shortly after implementation of a SmartPhrase in the NPO order, there was special cause variation resulting in a centerline shift from a mean of 10 h 13 min to 6 h 37 min and an increase in the process measure from a baseline of 2%-52%. Following implementation of a hospital-wide change to the NPO order format, another centerline shift to 6 h 7 min occurred which has been sustained for 6 months. No aspiration events and four NPO violations occurred during the intervention period., Conclusion: Quality improvement methodology and higher reliability interventions safely decreased the average pre-procedural fasting time in hospitalized children., (© 2022 Society of Hospital Medicine.)

Infrared (IR) action spectroscopy is utilized to characterize a prototypical carbon-centered hydroperoxyalkyl radical (•QOOH) transiently formed in the oxidation of volatile organic compounds. The •QOOH radical formed in isobutane oxidation, 2-hydroperoxy-2-methylprop-1-yl, •CH 2 (CH 3 ) 2 COOH, is generated in the laboratory by H-atom abstraction from tert-butyl hydroperoxide (TBHP). IR spectral features of jet-cooled and stabilized •QOOH radicals are observed from 2950 to 7050 cm -1 at energies that lie below and above the transition state barrier leading to OH radical and cyclic ether products. The observed •QOOH features include overtone OH and CH stretch transitions, combination bands involving OH or CH stretch and a lower frequency mode, and fundamental OH and CH stretch transitions. Most features arise from a single vibrational transition with band contours well simulated at a rotational temperature of 10 K. In each case, the OH products resulting from unimolecular decay of vibrationally activated •QOOH are detected by UV laser-induced fluorescence. Assignments of observed •QOOH IR transitions are guided by anharmonic frequencies computed using second order vibrational perturbation theory, a 2 + 1 model that focuses on the coupling of the OH stretch with two low-frequency torsions, as well as recently predicted statistical •QOOH unimolecular decay rates that include heavy-atom tunneling. Most of the observed vibrational transitions of •QOOH are readily distinguished from those of the TBHP precursor. The distinctive IR transitions of •QOOH, including the strong fundamental OH stretch, provide a general means for detection of •QOOH under controlled laboratory and real-world conditions.

Developing a diverse informatics workforce broadens the research agenda and ensures the growth of innovative solutions that enable equity-centered care. The American Medical Informatics Association (AMIA) established the AMIA First Look Program in 2017 to address workforce disparities among women, including those from marginalized communities. The program exposes women to informatics, furnishes mentors, and provides career resources. In 4 years, the program has introduced 87 undergraduate women, 41% members of marginalized communities, to informatics. Participants from the 2019 and 2020 cohorts reported interest in pursuing a career in informatics increased from 57% to 86% after participation, and 86% of both years' attendees responded that they would recommend the program to others. A June 2021 LinkedIn profile review found 50% of participants working in computer science or informatics, 4% pursuing informatics graduate degrees, and 32% having completed informatics internships, suggesting AMIA First Look has the potential to increase informatics diversity., (© The Author(s) 2021. Published by Oxford University Press on behalf of the American Medical Informatics Association.)

An approach for evaluating spectra from ground state probability amplitudes (GSPA) obtained from diffusion Monte Carlo (DMC) simulations is extended to improve the description of excited state energies and allow for coupling among vibrational excited states. This approach is applied to studies of the protonated water trimer and tetramer, and their deuterated analogs. These ions provide models for solvated hydronium, and analysis of these spectra provides insights into spectral signatures of proton transfer in aqueous environments. In this approach, we obtain a separable set of internal coordinates from the DMC ground state probability amplitude. A basis is then developed from products of the DMC ground state wave function and low-order polynomials in these internal coordinates. This approach provides a compact basis in which the Hamiltonian and dipole moment matrix are evaluated and used to obtain the spectrum. The resulting spectra are in good agreement with experiment and in many cases provide comparable agreement to the results obtained using much larger basis sets. In addition, the compact basis allows for interpretation of the spectral features and how they evolve with cluster size and deuteration.

Objective: Accurate and robust quality measurement is critical to the future of value-based care. Having incomplete information when calculating quality measures can cause inaccuracies in reported patient outcomes. This research examines how quality calculations vary when using data from an individual electronic health record (EHR) and longitudinal data from a health information exchange (HIE) operating as a multisource registry for quality measurement., Materials and Methods: Data were sampled from 53 healthcare organizations in 2018. Organizations represented both ambulatory care practices and health systems participating in the state of Kansas HIE. Fourteen ambulatory quality measures for 5300 patients were calculated using the data from an individual EHR source and contrasted to calculations when HIE data were added to locally recorded data., Results: A total of 79% of patients received care at more than 1 facility during the 2018 calendar year. A total of 12 994 applicable quality measure calculations were compared using data from the originating organization vs longitudinal data from the HIE. A total of 15% of all quality measure calculations changed (P < .001) when including HIE data sources, affecting 19% of patients. Changes in quality measure calculations were observed across measures and organizations., Discussion: These results demonstrate that quality measures calculated using single-site EHR data may be limited by incomplete information. Effective data sharing significantly changes quality calculations, which affect healthcare payments, patient safety, and care quality., Conclusions: Federal, state, and commercial programs that use quality measurement as part of reimbursement could promote more accurate and representative quality measurement through methods that increase clinical data sharing., (© The Author(s) 2021. Published by Oxford University Press on behalf of the American Medical Informatics Association.)

Diffusion Monte Carlo (DMC) provides a powerful method for understanding the vibrational landscape of molecules that are not well-described by conventional methods. The most computationally demanding step of these calculations is the evaluation of the potential energy. In this work, a general approach is developed in which a neural network potential energy surface is trained by using data generated from a small-scale DMC calculation. Once trained, the neural network can be evaluated by using highly parallelizable calls to a graphics processing unit (GPU). The power of this approach is demonstrated for DMC simulations on H 2 O, CH 5 + , and (H 2 O) 2 . The need to include permutation symmetry in the neural network potentials is explored and incorporated into the molecular descriptors of CH 5 + and (H 2 O) 2 . It is shown that the zero-point energies and wave functions obtained by using the neural network potentials are nearly identical to the results obtained when using the potential energy surfaces that were used to train the neural networks at a substantial savings in the computational requirements of the simulations.

Purpose: Kidney stone recurrence rates vary between patients. A patient's risk informs the frequency and intensity of preventative interventions. Clinicians routinely use clinical experience to estimate risk. We sought to compare clinician estimated recurrence risk with the recurrence of kidney stones (ROKS) nomogram. Materials and Methods: We surveyed members of the Endourological Society with clinical expertise in kidney stones. Respondents estimated the risk of recurrence for patients in three clinical vignettes corresponding to low, intermediate, and high recurrence risk from the nomogram. Clinician estimates were compared with ROKS estimates. Results: The majority of the 318 respondents were from North America ( n  = 127, 40%). The most commonly estimated recurrence was 50% at 5 years. The respondents' estimates were significantly different from the ROKS predicted recurrence rate for all cases (Case 1, 50% vs 93% p  < 0.0001; Case 2, 50% vs 60% p  < 0.0001; Case 3, 60% vs 22% p  < 0.0001). The ROKS predicted estimates ranged from 22% to 93%, whereas the median urologist-derived 5-year risk estimates for each case ranged from 50% to 60%. The median range of estimates by respondents across cases was 20%, narrower than the 71% for the ROKS nomogram. The majority of respondents (95%) do not use nomograms in practice, mostly because of lack of awareness of useful nomograms (59%). Conclusions: This study suggests that clinicians may not be able to distinguish those with high and low recurrence risk when compared with peers and when compared with a nomogram. Clinical decision support tools are needed to enable clinicians to better estimate stone recurrence risk.

(1) Background: Clinical decision support (CDS) is a vitally important adjunct to the implementation of pharmacogenomic-guided prescribing in clinical practice. A novel CDS was sought for the APOL1 , NAT2 , and YEATS4 genes to guide optimal selection of antihypertensive medications among the African American population cared for at multiple participating institutions in a clinical trial. (2) Methods: The CDS committee, made up of clinical content and CDS experts, developed a framework and contributed to the creation of the CDS using the following guiding principles: 1. medical algorithm consensus; 2. actionability; 3. context-sensitive triggers; 4. workflow integration; 5. feasibility; 6. interpretability; 7. portability; and 8. discrete reporting of lab results. (3) Results: Utilizing the principle of discrete patient laboratory and vital information, a novel CDS for APOL1 , NAT2 , and YEATS4 was created for use in a multi-institutional trial based on a medical algorithm consensus. The alerts are actionable and easily interpretable, clearly displaying the purpose and recommendations with pertinent laboratory results, vitals and links to ordersets with suggested antihypertensive dosages. Alerts were either triggered immediately once a provider starts to order relevant antihypertensive agents or strategically placed in workflow-appropriate general CDS sections in the electronic health record (EHR). Detailed implementation instructions were shared across institutions to achieve maximum portability. (4) Conclusions: Using sound principles, the created genetic algorithms were applied across multiple institutions. The framework outlined in this study should apply to other disease-gene and pharmacogenomic projects employing CDS.

The infrared (IR) spectrum of tert-butyl hydroperoxide (TBHP) in the region of the first OH-stretching overtone has been observed under jet-cooled and thermal (300 K, 3 Torr) conditions at ∼7017 cm -1 . The jet-cooled spectrum is recorded by IR multiphoton excitation with UV laser-induced fluorescence detection of OH radical products, while direct IR absorption is utilized under thermal conditions. Prior spectroscopic studies of TBHP and other hydroperoxides have shown that the OH-stretch and XOOH (X = H or C) torsion vibrations are strongly coupled, resulting in a double well potential associated with the torsional motion about the OO bond that is different for each of the OH-stretching vibrational states. A low barrier between the wells on the torsional potential results in tunneling split energy levels, which leads to four distinct transitions associated with excitation of the coupled OH-stretch-torsion states. In order to interpret the experimental results, two theoretical models are used that include the OH-stretch-torsion coupling in TBHP. Both methods are utilized to compute the vibrational transitions associated with the coupled OH-stretch-torsion states of TBHP, revealing the underlying transitions that compose the experimentally observed features. A comparison between theory and experiment illustrates the necessity for treatments that include OH-stretch and COOH torsion in order to unravel the spectral features observed in the first OH-stretching overtone region of TBHP.

The vibrational spectra of gas phase tert-butyl hydroperoxide have been recorded in the OH-stretching fundamental and overtone regions (Δv OH = 1-5) at room temperature using conventional Fourier transform infrared (Δv OH = 1-3) and cavity ring-down (Δv OH = 4-5) spectroscopy. In hydroperoxides, the OH-stretching and COOH torsion vibrations are strongly coupled. The double-well nature of the COOH torsion potential leads to tunneling splitting of the energy levels and, combined with the low frequency of the torsional vibration, results in spectra in the OH-stretching regions with multiple vibrational transitions. In each of the OH-stretching regions, both an OH-stretching and a stretch-torsion combination feature are observed, and we show direct evidence for the tunneling splitting in the OH-stretching fundamental region. We have developed two complementary vibrational models to describe the spectra of the OH-stretching regions, a reaction path model and a reduced dimensional local mode model, both of which describe the features of the vibrational spectra well. We also explore the torsional dependence of the OH-stretching transition dipole moment and show that a Franck-Condon treatment fails to capture the intensity in the region of the stretch-torsion combination features. The accuracy of the Franck-Condon treatment of these features improves with increasing Δv OH .

Background: Documentation burden is a common problem with modern electronic health record (EHR) systems. To reduce this burden, various recording methods (eg, voice recorders or motion sensors) have been proposed. However, these solutions are in an early prototype phase and are unlikely to transition into practice in the near future. A more pragmatic alternative is to directly modify the implementation of the existing functionalities of an EHR system., Objective: This study aims to assess the nature of free-text comments entered into EHR flowsheets that supplement quantitative vital sign values and examine opportunities to simplify functionality and reduce documentation burden., Methods: We evaluated 209,055 vital sign comments in flowsheets that were generated in the Epic EHR system at the Vanderbilt University Medical Center in 2018. We applied topic modeling, as well as the natural language processing Clinical Language Annotation, Modeling, and Processing software system, to extract generally discussed topics and detailed medical terms (expressed as probability distribution) to investigate the stories communicated in these comments., Results: Our analysis showed that 63.33% (6053/9557) of the users who entered vital signs made at least one free-text comment in vital sign flowsheet entries. The user roles that were most likely to compose comments were registered nurse, technician, and licensed nurse. The most frequently identified topics were the notification of a result to health care providers (0.347), the context of a measurement (0.307), and an inability to obtain a vital sign (0.224). There were 4187 unique medical terms that were extracted from 46,029 (0.220) comments, including many symptom-related terms such as "pain," "upset," "dizziness," "coughing," "anxiety," "distress," and "fever" and drug-related terms such as "tylenol," "anesthesia," "cannula," "oxygen," "motrin," "rituxan," and "labetalol.", Conclusions: Considering that flowsheet comments are generally not displayed or automatically pulled into any clinical notes, our findings suggest that the flowsheet comment functionality can be simplified (eg, via structured response fields instead of a text input dialog) to reduce health care provider effort. Moreover, rich and clinically important medical terms such as medications and symptoms should be explicitly recorded in clinical notes for better visibility., (©Zhijun Yin, Yongtai Liu, Allison B McCoy, Bradley A Malin, Patricia R Sengstack. Originally published in the Journal of Medical Internet Research (http://www.jmir.org), 04.03.2021.)

Objective: To quantify and contextualize the risk for coronavirus disease 2019 (COVID-19)-related hospitalization and illness severity in type 1 diabetes., Research Design and Methods: We conducted a prospective cohort study to identify case subjects with COVID-19 across a regional health care network of 137 service locations. Using an electronic health record query, chart review, and patient contact, we identified clinical factors influencing illness severity., Results: We identified COVID-19 in 6,138, 40, and 273 patients without diabetes and with type 1 and type 2 diabetes, respectively. Compared with not having diabetes, people with type 1 diabetes had adjusted odds ratios of 3.90 (95% CI 1.75-8.69) for hospitalization and 3.35 (95% CI 1.53-7.33) for greater illness severity, which was similar to risk in type 2 diabetes. Among patients with type 1 diabetes, glycosylated hemoglobin (HbA 1c ), hypertension, race, recent diabetic ketoacidosis, health insurance status, and less diabetes technology use were significantly associated with illness severity., Conclusions: Diabetes status, both type 1 and type 2, independently increases the adverse impacts of COVID-19. Potentially modifiable factors (e.g., HbA 1c ) had significant but modest impact compared with comparatively static factors (e.g., race and insurance) in type 1 diabetes, indicating an urgent and continued need to mitigate severe acute respiratory syndrome coronavirus 2 infection risk in this community., (© 2020 by the American Diabetes Association.)

Pneumonia is the most frequent cause of infectious disease-related deaths in children worldwide. Clinical decision support (CDS) applications can guide appropriate treatment, but the system must first recognize the appropriate diagnosis. To enable CDS for pediatric pneumonia, we developed an algorithm integrating natural language processing (NLP) and random forest classifiers to identify potential pediatric pneumonia from radiology reports. We deployed the algorithm in the EHR of a large children's hospital using real-time NLP. We describe the development and deployment of the algorithm, and evaluate our approach using 9-months of data gathered while the system was in use. Our model, trained on individual radiology reports, had an AUC of 0.954. The intervention, evaluated on patient encounters that could include multiple radiology reports, achieved a sensitivity, specificity, and positive predictive value of0.899, 0.949, and 0.781, respectively., (©2020 AMIA - All rights reserved.)

Objective: Clinical decision support (CDS) can contribute to quality and safety. Prior work has shown that errors in CDS systems are common and can lead to unintended consequences. Many CDS systems use Boolean logic, which can be difficult for CDS analysts to specify accurately. We set out to determine the prevalence of certain types of Boolean logic errors in CDS statements., Methods: Nine health care organizations extracted Boolean logic statements from their Epic electronic health record (EHR). We developed an open-source software tool, which implemented the Espresso logic minimization algorithm, to identify three classes of logic errors., Results: Participating organizations submitted 260,698 logic statements, of which 44,890 were minimized by Espresso. We found errors in 209 of them. Every participating organization had at least two errors, and all organizations reported that they would act on the feedback., Discussion: An automated algorithm can readily detect specific categories of Boolean CDS logic errors. These errors represent a minority of CDS errors, but very likely require correction to avoid patient safety issues. This process found only a few errors at each site, but the problem appears to be widespread, affecting all participating organizations., Conclusion: Both CDS implementers and EHR vendors should consider implementing similar algorithms as part of the CDS authoring process to reduce the number of errors in their CDS interventions., Competing Interests: R.E.-K. reports grants from National Library of Medicine, grants from Gordon and Betty Moore Foundation during the conduct of the study; A.B.M. reports grants from National Library of Medicine, grants from Agency for Healthcare Research & Quality during the conduct of the study; D.S.M., C.B.M., and S.A. each report grants from National Library of Medicine during the conduct of the study; D.F.S. reports grants from National Library of Medicine during the conduct of the study; personal fees from Informatics-Review LLC, outside the submitted work; A.W. reports grants from National Library of Medicine during the conduct of the study; D.F., S.Z.K., C.A.L., S.M., R.S., A.O.W., and D.L.W., each have nothing to disclose., (Thieme. All rights reserved.)

Decoding the structural information contained in the interfacial vibrational spectrum of water requires understanding how the spectral signatures of individual water molecules respond to their local hydrogen bonding environments. In this study, we isolated the contributions for the five classes of sites that differ according to the number of donor (D) and acceptor (A) hydrogen bonds that characterize each site. These patterns were measured by exploiting the unique properties of the water cluster cage structures formed in the gas phase upon hydration of a series of cations M + ·(H 2 O) n (M = Li, Na, Cs, NH 4 , CH 3 NH 3 , H 3 O, and n = 5, 20-22). This selection of ions was chosen to systematically express the A, AD, AAD, ADD, and AADD hydrogen bonding motifs. The spectral signatures of each site were measured using two-color, IR-IR isotopomer-selective photofragmentation vibrational spectroscopy of the cryogenically cooled, mass selected cluster ions in which a single intact H 2 O is introduced without isotopic scrambling, an important advantage afforded by the cluster regime. The resulting patterns provide an unprecedented picture of the intrinsic line shapes and spectral complexities associated with excitation of the individual OH groups, as well as the correlation between the frequencies of the two OH groups on the same water molecule, as a function of network site. The properties of the surrounding water network that govern this frequency map are evaluated by dissecting electronic structure calculations that explore how changes in the nearby network structures, both within and beyond the first hydration shell, affect the local frequency of an OH oscillator. The qualitative trends are recovered with a simple model that correlates the OH frequency with the network-modulated local electron density in the center of the OH bond.

Diffusion Monte Carlo provides an effective and efficient approach for calculating ground state properties of molecular systems based on potential energy surfaces. The approach has been shown to require increasingly large ensembles when intra- and intermolecular vibrations are weakly coupled. We recently proposed a guided variant of diffusion Monte Carlo to address these challenges for water clusters [Lee, V. G. M.; McCoy, A. B. J. Phys. Chem. A 2019, 123, 8063-8070]. In the present study, we extend this approach and apply it to more strongly bound molecular ions, specifically CH 5 + and H + (H 2 O) n =1-4 . For the protonated water systems, we show that the guided DMC approach that was developed for studies of (H 2 O) n can be used to describe the OH stretches and HOH bends in the solvating water molecules, as well as the free OH stretches in the hydronium core. For the hydrogen bonded OH stretches in the H 3 O + core of H + (H 2 O) n and the CH stretches in CH 5 + , we develop adaptive guiding functions based on the instantaneous structure of the ion of interest. Using these guiding functions, we demonstrate that we are able to obtain converged zero-point energies and ground state wave functions using ensemble sizes that are as small as 10% the size that is needed to obtain similar accuracy from unguided calculations.

The ground-state structures of water hexamer and several deuterated variants are studied by using the diffusion Monte Carlo (DMC) method. We demonstrate that a recently developed guided DMC approach allows us to study these systems using substantially smaller ensembles than are required for standard DMC approaches. DMC calculations of the ground states of (H 2 O) 6 and (D 2 O) 6 using the MB-pol potential with 50 000 walkers and a 1 au time step show that for (H 2 O) 6 the cage structure is 51 ± 7 cm -1 lower in energy than the prism structure. In the case of (D 2 O) 6 , the two structures have nearly equal energies (Δ E = 9 ± 11 cm -1 ). The structures of the singly substituted, (H 2 O)(D 2 O) 5 and (H 2 O) 5 (D 2 O), variants of water hexamer are also explored to identify the impact of the location of the unique water molecule on the relative stability of the possible structure. The effect on the stability of the hydrogen bond on whether a hydrogen bond has an OD or OH bond as the donor is also explored.

Objective: Within the National Pediatric Cardiology Quality Improvement Collaborative (NPC-QIC), a learning health network developed to improve outcomes for patients with hypoplastic left heart syndrome and variants, we assessed which centers contributed to reductions in mortality and growth failure., Study Design: Centers within the NPC-QIC were divided into tertiles based on early performance for mortality and separately for growth failure. These groups were evaluated for improvement from the early to late time period and compared with the other groups in the late time period., Results: Mortality was 3.8% for the high-performing, 7.6% for the medium-performing, and 14.4% for the low-performing groups in the early time period. Only the low-performing group had a significant change (P < .001) from the early to late period. In the late period, there was no difference in mortality between the high- (5.7%), medium- (7%), and low- (4.6%) performing centers (P = .5). Growth failure occurred in 13.9% for the high-performing, 21.9% for the medium-performing, and 32.8% for the low-performing groups in the early time period. Only the low-performing group had a significant change (P < .001) over time. In the late period, there was no significant difference in growth failure between the high- (19.8%), medium- (21.5%), and low- (13.5%) performing groups (P = .054)., Conclusions: Improvements in the NPC-QIC mortality and growth measures are primarily driven by improvement in those performing the worst in these areas initially without compromising the success of high-performing centers. Focus for improvement may vary by center based on performance., (Copyright © 2020 Elsevier Inc. All rights reserved.)

The spectra for H 5 + and D 5 + are extended to cover the region between 4830 and 7300 cm -1 . These spectra are obtained using mass-selected photodissociation spectroscopy. To understand the nature of the states that are accessed by the transitions in this and prior studies, we develop a four-dimensional model Hamiltonian. This Hamiltonian is expressed in terms of the two outer H 2 stretches, the displacement of the shared proton from the center of mass of these two H 2 groups, and the distance between the H 2 groups. This choice is motivated by the large oscillator strength associated with the shared proton stretch and the fact that the spectral regions that have been probed correspond to zero, one, and two quanta of excitation in the H 2 stretches. This model is analyzed using an adiabatic separation of the H 2 stretches from the other two vibrations and includes the non-adiabatic couplings between H 2 stretch states with the same total number of quanta of excitation in the H 2 stretches. Based on the analysis of the energies and wave functions obtained from this model, we find that when there are one or more quanta of excitation in the H 2 stretches the states come in pairs that reflect tunneling doublets. The states accessed by the transitions in the spectrum with the largest intensity are assigned to the members of the doublets with requisite symmetry that are localized on the lowest-energy adiabat for a given level of H 2 excitation.

In the past 2 decades, the United States has seen widespread adoption of electronic health records (EHRs) and a transition from mostly locally developed EHRs to commercial systems. However, most research on quality improvement and safety interventions in EHRs is still conducted at a single site, in a single EHR. Although single-site studies are important early in the innovation lifecycle, multisite studies of EHR interventions are critical for generalizability. Because EHR software, configuration, and local context differ considerably across health care organizations, it can be difficult to implement a single, standardized intervention across multiple sites in a study. This article outlines key strengths, weaknesses, challenges, and opportunities for standardization of EHR interventions in multisite studies and describes flexible trial designs suitable for studying complex interventions, including EHR interventions. It also outlines key considerations for reporting on flexible trials of EHR interventions, including sharing details of the process for designing interventions and their content, details of outcomes being studied and approaches for pooling, and the importance of sharing code and configuration whenever possible.

The gas-phase vibrational spectrum of the isolated iodide-water cluster ion (I - ·H 2 O), first reported in 1996, presents one of the most difficult, long-standing spectroscopic puzzles involving ion microhydration. Although the spectra of the smaller halides are well described in the context of an asymmetrical ground-state structure in which only one OH group is hydrogen-bonded to the ion, the I - ·H 2 O spectrum displays multiplet structures with partially resolved rotational patterns that are additionally influenced by quantum nuclear spin statistics. In this study, this complex behavior is unraveled with a combination of experimental methods, including ion preparation in a temperature-controlled ion trap and spectral simplification through applications of tag-free, two-color IR-IR double-resonance spectroscopy. Analysis of the double-resonance spectra reveals a vibrational ground-state tunneling splitting of about 20 cm -1 , which is on the same order as the spacing between the peaks that comprise the multiplet structure. These findings are further supported by the results obtained from a fully coupled, six-dimensional calculation of the vibrational spectrum. The underlying level structure can then be understood as a consequence of experimentally measurable, vibrational mode-dependent tunneling splittings (which, in the case of the ground vibrational state, is comparable to the rotational energy spacing between levels with K a = 0 and 1), as well as Fermi resonance interactions. The latter include the hydrogen-bonded OH stretches and combination bands that involve the HOH bend overtones and soft-mode excitations of frustrated translation and rotation displacements of the water molecule relative to the ion. These anharmonic couplings yield closely spaced bands that are activated in the IR by borrowing intensity from the OH stretch fundamentals.

To overcome limitations of previously developed scientific productivity ranking services, we created the Biomedical Informatics Researchers ranking website (rank.informatics-review.com). The website is composed of four key components that work together to create the automatically updating ranking website: 1) list of biomedical informatics researchers, 2) Google Scholar scraper, 3) display page, and 4) updater. The interactive website has facilitated identification of leaders in each of the key citation statistics categories (i.e., number of citations, h-index, and i10-index), and it has allowed other groups, such as tenure and promotions committees, to more effectively and efficiently evaluate researchers and interpret the various citation statistics reported by candidates. Creation of the biomedical informatics researcher ranking website highlights the vast differences in scholarly productivity among members of the biomedical informatics research community. Future efforts are underway to add new functionality to the website and to expand the work to identify top papers in biomedical informatics., (©2019 AMIA - All rights reserved.)

Objective: The study sought to determine availability and use of structured override reasons for drug-drug interaction (DDI) alerts in electronic health records., Materials and Methods: We collected data on DDI alerts and override reasons from 10 clinical sites across the United States using a variety of electronic health records. We used a multistage iterative card sort method to categorize the override reasons from all sites and identified best practices., Results: Our methodology established 177 unique override reasons across the 10 sites. The number of coded override reasons at each site ranged from 3 to 100. Many sites offered override reasons not relevant to DDIs. Twelve categories of override reasons were identified. Three categories accounted for 78% of all overrides: "will monitor or take precautions," "not clinically significant," and "benefit outweighs risk.", Discussion: We found wide variability in override reasons between sites and many opportunities to improve alerts. Some override reasons were irrelevant to DDIs. Many override reasons attested to a future action (eg, decreasing a dose or ordering monitoring tests), which requires an additional step after the alert is overridden, unless the alert is made actionable. Some override reasons deferred to another party, although override reasons often are not visible to other users. Many override reasons stated that the alert was inaccurate, suggesting that specificity of alerts could be improved., Conclusions: Organizations should improve the options available to providers who choose to override DDI alerts. DDI alerting systems should be actionable and alerts should be tailored to the patient and drug pairs., (© The Author(s) 2019. Published by Oxford University Press on behalf of the American Medical Informatics Association.)

An efficient and accurate approach for using diffusion Monte Carlo (DMC) to study molecular clusters is described and applied to an investigation of (H 2 O) n with n = 1, 2, 3. In this approach, importance sampled DMC is used to describe the intramolecular degrees of freedom of the water monomers. The intermolecular degrees of freedom are treated using standard unguided DMC approaches. This hybrid approach allows us to use significantly smaller simulations to obtain converged zero-point energies and ground state wave functions than would be required for a fully unguided simulation of the same system. We demonstrate the efficiency, accuracy, and utility of this approach through a study of nine isotopologues of water trimer, focusing on how the ground state probability amplitude for these clusters samples the various low-energy minima on the potential surface.

The vibrational spectrum of the protonated water trimer, H + (H 2 O) 3 , is surprisingly complex, with many strong features in the expected region of the fundamentals associated with two H-bonded OH groups on the H 3 O + core ion. Here we follow how the bands in this region of the spectrum evolve when the energies of the fundamentals in the H-bonded OH stretches are systematically increased by the attachment of increasingly strongly bound "tag" molecules (He, Ar, D 2 , N 2 , CO, and H 2 O) to the free OH position on the hydronium core ion of H + (H 2 O) 3 , as well as by replacement of the hydrogen atom in the nonbonded OH group on hydronium with methyl and ethyl groups. This allows for the incremental transformation of the complex band pattern observed in H + (H 2 O) 3 into that of the "Eigen" structure of the protonated water tetramer. Differences among the trajectories of the various bands provide an empirical way to disentangle features primarily due to the displacements of the OH stretches bound to the hydronium core from those arising from anharmonic coupling to states involving one or more quanta in lower frequency modes. The latter are found to be dramatically enhanced when the nominal frequencies of the intermolecular OH stretching modes approach those of the intramolecular bends of the H 3 O + and H 2 O constituents in both H and D isotopologues.

There is a critical need need for multi-institutional, large-scale, international applied clinical informatics research, given the global, widespread use of commercially-available electronic health records with different designs, capabilities, configurations, and implementation strategies. The Clinical Informatics Research Collaborative (CIRCLE) aims to identify and develop best practices for safe and effective health information technology design, development, implementation, use, and evaluation.

Statistical approaches are applied to an investigation of how deuterated forms of CH 5 + sample the potential energy surface for this ion. In its ground state, CH 5 + has been shown to have amplitude in all of the 120 equivalent minima in the potential as well as in the region of each of the 180 low-energy saddle points that connect these minima. Although deuteration quenches this delocalization, the multidimensional nature of the isomerization pathways makes it difficult to visualize and quantify the delocalization of the ground state wave function. In this work, the localization of the ground state wave function is explored through an analysis of projections of the ground state probability amplitude onto various atom-atom distances. Specifically, analysis of two-dimensional projections of the ground state probability amplitude on to the distances between pairs of hydrogen atoms reveals that the ground state probability amplitude is localized near structures in which the hydrogen atoms in the ion can be divided into those that make up a CH 3 + part and those that make up in a H 2 part. Analysis of fits of projections of the probability amplitude onto distances between pairs of hydrogen atoms, between pairs of deuterium atoms, and between hydrogen and deuterium atoms to sums of Gaussian functions allows us to quantify the increased localization of hydrogen and deuterium atoms in the CH 3 + and H 2 parts of the ion. In addition, the amplitude of the wave function in the regions of the potential that correspond to the transition state for exchange of hydrogen or deuterium atoms between these two parts of the ion is found to decrease in the partially deuterated forms of CH 5 + and is smallest for CH 2 D 3 + and CH 3 D 2 + .

Approaches for using diffusion Monte Carlo (DMC) to evaluate matrix elements involving two vibrational wave functions are explored. In the first part of this study, overlaps between a wave function obtained using DMC and one that can be calculated analytically are evaluated. In this case, the analytical wave function is used as the guiding function for an importance sampled DMC simulation. The accuracy of the calculated overlaps is found to depend strongly on the accuracy of the calculated descendant weights, which are obtained in the DMC simulation. While a single evaluation of the descendant weights is sufficient for obtaining projected probability amplitudes or expectation values of multiplicative operators, averages of multiple independent evaluations of the descendant weights are required to obtain accurate matrix elements. This approach is investigated for one-dimensional model systems as well as H 2 CO, H 2 D + , and D 2 H + . The approach is extended to the evaluation of matrix elements of the dipole moment operator between the ground state and states with one quantum of excitation in one of the OH stretching vibrations in H 3 O 2 - . For these calculations, the wave functions for both the ground and excited states are evaluated using DMC. The described methodology opens the possibility of evaluating matrix elements involving two different states, both of which are obtained using DMC.

The diffuse vibrational envelope displayed by water precludes direct observation of how different hydrogen-bond topologies dictate the spectral response of individual hydroxy group (OH) oscillators. Using cold, isotopically labeled cluster ions, we report the spectral signatures of a single, intact water (H 2 O) molecule embedded at various sites in the clathrate-like cage structure adopted by the Cs + ·(D 2 O) 20 ion. These patterns reveal the site-dependent correlation between the frequencies of the two OH groups on the same water molecule and establish that the bound OH companion of the free OH group exclusively accounts for bands in the lower-energy region of the spectrum. The observed multiplet structures reveal the homogeneous linewidths of the fundamentals and quantify the anharmonic contributions arising from coupling to both the intramolecular bending and intermolecular soft modes., (Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.)