Duquesne University

The authors provide a basic set of guidelines and recommendations for information that should be included in any manuscript that has confirmatory factor analysis or structural equation modeling as the primary statistical analysis technique. The authors provide an introduction to both techniques, along with sample analyses, recommendations for reporting, evaluation of articles in The Journal of Educational Research using these techniques, and concluding remarks.

Although n-type titanium dioxide (TiO2) is a promising substrate for photogeneration of hydrogen from water, most attempts at doping this material so that it absorbs light in the visible region of the solar spectrum have met with limited success. We synthesized a chemically modified n-type TiO2 by controlled combustion of Ti metal in a natural gas flame. This material, in which carbon substitutes for some of the lattice oxygen atoms, absorbs light at wavelengths below 535 nanometers and has a lower band-gap energy than rutile (2.32 versus 3.00 electron volts). At an applied potential of 0.3 volt, chemically modified n-type TiO2 performs water splitting with a total conversion efficiency of 11% and a maximum photoconversion efficiency of 8.35% when illuminated at 40 milliwatts per square centimeter. The latter value compares favorably with a maximum photoconversion efficiency of 1% for n-type TiO2 biased at 0.6 volt.

We present a set of evolving guidelines for reviewing qualitative research, to serve four functions: to contribute to the process of legitimizing qualitative research; to ensure more appropriate and valid scientific reviews of qualitative manuscripts, theses, and dissertations; to encourage better quality control in qualitative research through better self- and other-monitoring; and to encourage further developments in approach and method. Building on a review of existing principles of good practice in qualitative research, we used an iterative process of revision and feedback from colleagues who engage in qualitative research, resulting in a set of seven guidelines common to both qualitative and quantitative research and seven guidelines especially pertinent to qualitative investigations in psychology and related social sciences. The Evolving Guidelines are subject to continuing revision and should not be used in a rigid manner, in order to avoid stifling creativity in this rapidly evolving, rich research tradition.

A re-parameterization of the standard TIP4P water model for use with Ewald techniques is introduced, providing an overall global improvement in water properties relative to several popular nonpolarizable and polarizable water potentials. Using high precision simulations, and careful application of standard analytical corrections, we show that the new TIP4P-Ew potential has a density maximum at approximately 1 degrees C, and reproduces experimental bulk-densities and the enthalpy of vaporization, DeltaH(vap), from -37.5 to 127 degrees C at 1 atm with an absolute average error of less than 1%. Structural properties are in very good agreement with x-ray scattering intensities at temperatures between 0 and 77 degrees C and dynamical properties such as self-diffusion coefficient are in excellent agreement with experiment. The parameterization approach used can be easily generalized to rehabilitate any water force field using available experimental data over a range of thermodynamic points.

INTRODUCTION: Polypharmacy, defined as the use of multiple drugs or more than are medically necessary, is a growing concern for older adults. MEDLINE and EMBASE databases were searched from January 1, 1986 to June 30, 2013) to identify relevant articles in people aged > 65 years. AREAS COVERED: We present information about: i) prevalence of polypharmacy and unnecessary medication use; ii) negative consequences of polypharmacy; and iii) interventions to improve polypharmacy. EXPERT OPINION: International research shows that polypharmacy is common in older adults with the highest number of drugs taken by those residing in nursing homes. Nearly 50% of older adults take one or more medications that are not medically necessary. Research has clearly established a strong relationship between polypharmacy and negative clinical consequences. Moreover, well-designed interprofessional (often including clinical pharmacist) intervention studies that focus on enrolling high-risk older patients with polypharmacy have shown that they can be effective in reducing aspects of unnecessary prescribing with mixed results on distal health outcomes.

ADVERTISEMENT RETURN TO ISSUEPREVPerspectiveNEXTNitrile-Containing Pharmaceuticals: Efficacious Roles of the Nitrile PharmacophoreFraser F. Fleming*†, Lihua Yao†, P. C. Ravikumar†, Lee Funk‡, and Brian C. Shook§View Author Information† Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, Pennsylvania 15282-1530‡ Mylan Pharmaceuticals Inc., 781 Chestnut Ridge Road, Morgantown, West Virginia 26505§ Johnson & Johnson Pharmaceutical Research and Development, L.L.C., Welsh and McKean Roads, P.O. Box 776, Spring House, Pennsylvania 19477*To whom correspondence should be addressed. Phone: (412) 396 6031. Fax: (412) 396 5683. E-mail: [email protected]Cite this: J. Med. Chem. 2010, 53, 22, 7902–7917Publication Date (Web):August 30, 2010Publication History Received23 June 2010Published online30 August 2010Published inissue 25 November 2010https://pubs.acs.org/doi/10.1021/jm100762rhttps://doi.org/10.1021/jm100762rreview-articleACS PublicationsCopyright © 2010 American Chemical SocietyRequest reuse permissionsArticle Views24169Altmetric-Citations1285LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Inhibitors,Nitrogen compounds,Noncovalent interactions,Peptides and proteins,Pharmaceuticals Get e-Alerts

ADVERTISEMENT RETURN TO ISSUEPREVReviewThe Mononuclear Molybdenum EnzymesRuss Hille*†, James Hall†, and Partha Basu*‡View Author Information† Department of Biochemistry, University of California, Riverside, Riverside, California 92521, United States‡ Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, Pennsylvania 15282, United States*E-mail: [email protected]*E-mail: [email protected]Cite this: Chem. Rev. 2014, 114, 7, 3963–4038Publication Date (Web):January 28, 2014Publication History Received13 August 2013Published online28 January 2014Published inissue 9 April 2014https://pubs.acs.org/doi/10.1021/cr400443zhttps://doi.org/10.1021/cr400443zreview-articleACS PublicationsCopyright © 2014 American Chemical SocietyRequest reuse permissionsArticle Views10413Altmetric-Citations493LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Anions,Cluster chemistry,Molybdenum,Monomers,Peptides and proteins Get e-Alerts

Importance: Cerebral palsy describes the most common physical disability in childhood and occurs in 1 in 500 live births. Historically, the diagnosis has been made between age 12 and 24 months but now can be made before 6 months' corrected age. Objectives: To systematically review best available evidence for early, accurate diagnosis of cerebral palsy and to summarize best available evidence about cerebral palsy-specific early intervention that should follow early diagnosis to optimize neuroplasticity and function. Evidence Review: This study systematically searched the literature about early diagnosis of cerebral palsy in MEDLINE (1956-2016), EMBASE (1980-2016), CINAHL (1983-2016), and the Cochrane Library (1988-2016) and by hand searching. Search terms included cerebral palsy, diagnosis, detection, prediction, identification, predictive validity, accuracy, sensitivity, and specificity. The study included systematic reviews with or without meta-analyses, criteria of diagnostic accuracy, and evidence-based clinical guidelines. Findings are reported according to the PRISMA statement, and recommendations are reported according to the Appraisal of Guidelines, Research and Evaluation (AGREE) II instrument. Findings: Six systematic reviews and 2 evidence-based clinical guidelines met inclusion criteria. All included articles had high methodological Quality Assessment of Diagnostic Accuracy Studies (QUADAS) ratings. In infants, clinical signs and symptoms of cerebral palsy emerge and evolve before age 2 years; therefore, a combination of standardized tools should be used to predict risk in conjunction with clinical history. Before 5 months' corrected age, the most predictive tools for detecting risk are term-age magnetic resonance imaging (86%-89% sensitivity), the Prechtl Qualitative Assessment of General Movements (98% sensitivity), and the Hammersmith Infant Neurological Examination (90% sensitivity). After 5 months' corrected age, the most predictive tools for detecting risk are magnetic resonance imaging (86%-89% sensitivity) (where safe and feasible), the Hammersmith Infant Neurological Examination (90% sensitivity), and the Developmental Assessment of Young Children (83% C index). Topography and severity of cerebral palsy are more difficult to ascertain in infancy, and magnetic resonance imaging and the Hammersmith Infant Neurological Examination may be helpful in assisting clinical decisions. In high-income countries, 2 in 3 individuals with cerebral palsy will walk, 3 in 4 will talk, and 1 in 2 will have normal intelligence. Conclusions and Relevance: Early diagnosis begins with a medical history and involves using neuroimaging, standardized neurological, and standardized motor assessments that indicate congruent abnormal findings indicative of cerebral palsy. Clinicians should understand the importance of prompt referral to diagnostic-specific early intervention to optimize infant motor and cognitive plasticity, prevent secondary complications, and enhance caregiver well-being.

BACKGROUND AND PURPOSE: Mononuclear phagocytes are highly plastic cells that assume diverse phenotypes in response to microenvironmental signals. The phenotype-specific roles of microglia/macrophages in ischemic brain injury are poorly understood. A comprehensive characterization of microglia/macrophage polarization after ischemia may advance our knowledge of poststroke damage/recovery. METHODS: Focal transient cerebral ischemia was induced in mice for 60 minutes; animals were euthanized at 1 to 14 days of reperfusion. Reverse-transcriptase polymerase chain reaction and immunohistochemical staining for M1 and M2 markers were performed to characterize phenotypic changes in brain cells, including microglia and infiltrating macrophages. In vitro experiments using a transwell system, a conditioned medium transfer system, or a coculture system allowing cell-to-cell contacts were used to further elucidate the effect of neuronal ischemia on microglia/macrophage polarization and, conversely, the effect of microglia/macrophage phenotype on the fate of ischemic neurons. RESULTS: Local microglia and newly recruited macrophages assume the M2 phenotype at early stages of ischemic stroke but gradually transformed into the M1 phenotype in peri-infarct regions. In vitro experiments revealed that ischemic neurons prime microglial polarization toward M1 phenotype. M1-polarized microglia or M1-conditioned media exacerbated oxygen glucose deprivation-induced neuronal death. In contrast, maintaining the M2 phenotype of microglia protected neurons against oxygen glucose deprivation. CONCLUSIONS: Our results suggest that microglia/macrophages respond dynamically to ischemic injury, experiencing an early "healthy" M2 phenotype, followed by a transition to a "sick" M1 phenotype. These dual and opposing roles of microglia/macrophages suggest that stroke therapies should be shifted from simply suppressing microglia/macrophage toward adjusting the balance between beneficial and detrimental microglia/macrophage responses.

Arsenic is a metalloid whose name conjures up images of murder. Nonetheless, certain prokaryotes use arsenic oxyanions for energy generation, either by oxidizing arsenite or by respiring arsenate. These microbes are phylogenetically diverse and occur in a wide range of habitats. Arsenic cycling may take place in the absence of oxygen and can contribute to organic matter oxidation. In aquifers, these microbial reactions may mobilize arsenic from the solid to the aqueous phase, resulting in contaminated drinking water. Here we review what is known about arsenic-metabolizing bacteria and their potential impact on speciation and mobilization of arsenic in nature.

Preschoolers' (N = 143) patterns of emotional expressiveness, emotion regulation, and emotion knowledge were assessed. Their contributions to social competence, as evidenced by sociometric likability and teacher ratings, were evaluated via latent variable modeling, both concurrently and across time. Moderation of key results by age and sex was also explored. Emotional competence assessed at 3 to 4 years of age contributed to both concurrent and kindergarten social competence. Even early in the preschool period, contributions of emotional competence to social competence have long-term implications.

BACKGROUND: There is no universally accepted instrument that can be used to evaluate changes in self-reported physical function for individuals with leg, ankle, and foot musculoskeletal disorders. The objective of this study was to develop an instrument to meet this need: the Foot and Ankle Ability Measure (FAAM). Additionally, this study was designed to provide validity evidence for interpretation of FAAM scores. METHODS: Final item reduction was completed using item response theory with 1027 subjects. Validity evidence was provided by 164 subjects that were expected to change and 79 subjects that were expected to remain stable. These subjects were given the FAAM and SF-36 to complete on two occasions 4 weeks apart. RESULTS: The final version of the FAAM consists of the 21-item activities of daily living (ADL) and 8-item Sports subscales, which together produced information across the spectrum ability. Validity evidence was provided for test content, internal structure, score stability, and responsiveness. Test retest reliability was 0.89 and 0.87 for the ADL and Sports subscales, respectively. The minimal detectable change based on a 95% confidence interval was +/-5.7 and +/--12.3 points for the ADL and Sports subscales, respectively. Two-way repeated measures ANOVA and ROC analysis found both the ADL and Sports subscales were responsive to changes in status (p < 0.05). The minimal clinically important differences were 8 and 9 points for the ADL and Sports subscales, respectively. Guyatt responsive index and ROC analysis found the ADL subscale was more responsive than general measures of physical function while the Sports subscale was not. The ADL and Sport subscales demonstrated strong relationships with the SF-36 physical function subscale (r = 0.84, 0.78) and physical component summary score (r = 0.78, 0.80) and weak relationships with the SF-36 mental function subscale (r = 0.18, 0.11) and mental component summary score (r = 0.05, -0.02). CONCLUSIONS: The FAAM is a reliable, responsive, and valid measure of physical function for individuals with a broad range of musculoskeletal disorders of the lower leg, foot, and ankle.

Abstract Remanufacturing represents a higher form of reuse by focusing on value‐added recovery, rather than materials recovery (i.e., recycling). Remanufacturing systems are widespread in the United States and are profitable. However, the management of production planning and control activities can differ greatly from management activities in traditional manufacturing. We report on managerial remanufacturing practices via a survey of production planning and control activities at remanufacturing firms in the United States. Production planning and control activities are more complex for remanufacturing firms due to uncertainties from stochastic product returns, imbalances in return and demand rates, and the unknown condition of returned products. We identify and discuss seven complicating characteristics that require significant changes in production planning and control activities. We also describe the research opportunities that exist for each of the complicating characteristics.

We report the total structure of Au(38)(SC(2)H(4)Ph)(24) nanoparticles determined by single crystal X-ray crystallography. This nanoparticle is based upon a face-fused Au(23) biicosahedral core, which is further capped by three monomeric Au(SR)(2) staples at the waist of the Au(23) rod and six dimeric staples with three on the top icosahedron and other three on the bottom icosahedron. The six Au(2)(SR)(3) staples are arranged in a staggered configuration, and the Au(38)S(24) framework has a C(3) rotation axis.

Understanding what motivates participation is a central theme in the research on open source software (OSS) development. Our study contributes by revealing how the different motivations of OSS developers are interrelated, how these motivations influence participation leading to performance, and how past performance influences subsequent motivations. Drawing on theories of intrinsic and extrinsic motivation, we develop a theoretical model relating the motivations, participation, and performance of OSS developers. We evaluate our model using survey and archival data collected from a longitudinal field study of software developers in the Apache projects. Our results reveal several important findings. First, we find that developers’ motivations are not independent but rather are related in complex ways. Being paid to contribute to Apache projects is positively related to developers’ status motivations but negatively related to their use-value motivations. Perhaps surprisingly, we find no evidence of diminished intrinsic motivation in the presence of extrinsic motivations; rather, status motivations enhance intrinsic motivations. Second, we find that different motivations have an impact on participation in different ways. Developers’ paid participation and status motivations lead to above-average contribution levels, but use-value motivations lead to below-average contribution levels, and intrinsic motivations do not significantly impact average contribution levels. Third, we find that developers’ contribution levels positively impact their performance rankings. Finally, our results suggest that past-performance rankings enhance developers’ subsequent status motivations.

The 2016 Warwick Agreement on femoroacetabular impingement (FAI) syndrome was convened to build an international, multidisciplinary consensus on the diagnosis and management of patients with FAI syndrome. 22 panel members and 1 patient from 9 countries and 5 different specialties participated in a 1-day consensus meeting on 29 June 2016. Prior to the meeting, 6 questions were agreed on, and recent relevant systematic reviews and seminal literature were circulated. Panel members gave presentations on the topics of the agreed questions at Sports Hip 2016, an open meeting held in the UK on 27-29 June. Presentations were followed by open discussion. At the 1-day consensus meeting, panel members developed statements in response to each question through open discussion; members then scored their level of agreement with each response on a scale of 0-10. Substantial agreement (range 9.5-10) was reached for each of the 6 consensus questions, and the associated terminology was agreed on. The term 'femoroacetabular impingement syndrome' was introduced to reflect the central role of patients' symptoms in the disorder. To reach a diagnosis, patients should have appropriate symptoms, positive clinical signs and imaging findings. Suitable treatments are conservative care, rehabilitation, and arthroscopic or open surgery. Current understanding of prognosis and topics for future research were discussed. The 2016 Warwick Agreement on FAI syndrome is an international multidisciplinary agreement on the diagnosis, treatment principles and key terminology relating to FAI syndrome.Author note The Warwick Agreement on femoroacetabular impingement syndrome has been endorsed by the following 25 clinical societies: American Medical Society for Sports Medicine (AMSSM), Association of Chartered Physiotherapists in Sports and Exercise Medicine (ACPSEM), Australasian College of Sports and Exercise Physicians (ACSEP), Austian Sports Physiotherapists, British Association of Sports and Exercise Medicine (BASEM), British Association of Sport Rehabilitators and Trainers (BASRaT), Canadian Academy of Sport and Exercise Medicine (CASEM), Danish Society of Sports Physical Therapy (DSSF), European College of Sports and Exercise Physicians (ECOSEP), European Society of Sports Traumatology, Knee Surgery and Arthroscopy (ESSKA), Finnish Sports Physiotherapist Association (SUFT), German-Austrian-Swiss Society for Orthopaedic Traumatologic Sports Medicine (GOTS), International Federation of Sports Physical Therapy (IFSPT), International Society for Hip Arthroscopy (ISHA), Groupo di Interesse Specialistico dell'A.I.F.I., Norwegian Association of Sports Medicine and Physical Activity (NIMF), Norwegian Sports Physiotherapy Association (FFI), Society of Sports Therapists (SST), South African Sports Medicine Association (SASMA), Sports Medicine Australia (SMA), Sports Doctors Australia (SDrA), Sports Physiotherapy New Zealand (SPNZ), Swedish Society of Exercise and Sports Medicine (SFAIM), Swiss Society of Sports Medicine (SGMS/SGSM), Swiss Sports Physiotherapy Association (SSPA).

Abstract This is the third compilation of imperiled (i.e., endangered, threatened, vulnerable) plus extinct freshwater and diadromous fishes of North America prepared by the American Fisheries Society'S Endangered Species Committee. Since the last revision in 1989, imperilment of inland fishes has increased substantially. This list includes 700 extant taxa representing 133 genera and 36 families, a 92% increase over the 364 listed in 1989. The increase reflects the addition of distinct populations, previously non-imperiled fishes, and recently described or discovered taxa. Approximately 39% of described fish species of the continent are imperiled. There are 230 vulnerable, 190 thretened, and 280 endangered extant taxa, and 61 taxa presumed extinct or extirpated from nature. Of those that were imperiled in 1989, most (89%) are the same or worse in conservation status; only 6% have improved in status, and 5% were delisted for various reasons. Habitat degradation and nonindigenous species are the main threats to at-risk fishes, many of which are restricted to small ranges. Documenting the diversity and status of rare fishes is a critical step in identifying and implementing appropriate actions necessary for their protection and management.

Abstract Despite the growing interest in environmental management practices (EMPs), research to date has typically analyzed a limited range of these practices and used traditional data sources. In contrast, this paper uses an innovative data source to explore EMPs. We use a more comprehensive set of the practices than prior works in order to test relationships between EMPs and firm performance. The data used in this study comprised environmental and business performance data from 45 corporate reports. Content analysis is used to gather the data and canonical correlation is used for analysis in a two‐step process in order to explore the relationships between EMPs and performance measures. Results support previously posited relationships based on traditional data and indicate that EMPs are associated with firm performance.

Only recently has Bayesian inference of phylogeny been proposed. The method is now a practical alternative to the other methods; indeed, the method appears to possess advantages over the other methods in terms of ability to use complex models of evolution, ease of interpretation of the results, and computational efficiency. However, the method should be used cautiously. The results of a Bayesian analysis should be examined with respect to the sensitivity of the results to the priors used and the reliability of the Markov chain Monte Carlo approximation of the probabilities of trees.

BACKGROUND AND PURPOSE: People with balance disorders are characterized as having difficulty with transitional movements, such as the sit-to-stand movement. A valid and feasible tool is needed to help clinicians quantify the ability of people with balance disorders to perform transitional movements. The purpose of this study was to describe the concurrent and discriminative validity of data obtained with the Five-Times-Sit-to-Stand Test (FTSST). The FTSST was compared with the Activities-specific Balance Confidence Scale (ABC) and the Dynamic Gait Index (DGI). SUBJECTS AND METHODS: Eighty-one subjects without balance disorders and 93 subjects with balance disorders were recruited for the study. Each subject was asked to stand from a 43-cm-high chair 5 times as quickly as possible. The ABC and DGI scores were recorded. RESULTS: Subjects with balance disorders performed the FTSST more slowly than subjects without balance disorders. Discriminant analysis demonstrated that the FTSST correctly identified 65% of subjects with balance dysfunction, the ABC identified 80%, and the DGI identified 78%. The ability of the FTSST to identify subjects with balance dysfunction was better for subjects younger than 60 years of age (81%). DISCUSSION AND CONCLUSION: The FTSST displays discriminative and concurrent validity properties that make this test potentially useful in clinical decision making, although overall the ABC and the DGI are better than the FTSST at discriminating between subjects with and subjects without balance disorders.