Land Use Influences the Composition and Antimicrobial Effects of Propolis.

Honey bee propolis is a complex, resinous mixture created by bees using plant sources such as leaves, flowers, and bud exudates. This study characterized how cropland surrounding apiaries affects the chemical composition and antimicrobial effects of propolis. The chemical composition and compound abundance of the propolis samples were analyzed using Gas Chromatography-Mass Spectrometry (GC-MS) and the antimicrobial effects were analyzed using the 50% minimum inhibitory concentration (MIC50) assay against four relevant bee pathogens, Serratia marcescens, Paenibacillus larvae, Lysinibacillus sphaericus, and Klebsiella pneumoniae. Propolis composition varied significantly with apiary, and cropland coverage predicted mean sum abundance of compounds. The apiary with the highest cropland coverage exhibited significantly higher MIC50 values for S. marcescens and K. pneumoniae compared to other apiaries. These results demonstrate that agricultural land use surrounding honey bee apiaries decreases the chemical quality and antimicrobial effects of propolis, which may have implications for the impacts of land use on hive immunity to potential pathogens.

Attitudes about use of preoperative risk assessment tools: a survey of surgeons and surgical residents in an academic health system.

BACKGROUND: Formal surgical risk assessment tools have been developed to predict risk of adverse postoperative patient outcomes. Such tools accurately predict common postoperative complications, inform patients and providers of likely perioperative outcomes, guide decision making, and improve patient care. However, these are underutilized. We studied the attitudes towards and techniques of how surgeons preoperatively assess risk. METHODS: Surgeons at a large academic tertiary referral hospital and affiliate community hospitals were emailed a 16-question survey via REDCap (Research Electronic Data Capture) between 8/2019-6/2020. Reminder emails were sent once weekly for three weeks. All completed surveys by surgical residents and attendings were included; incomplete surveys were excluded. Surveys were analyzed using descriptive statistics (frequency distributions and percentages for categorical variables, means, and standard deviations for continuous variables), and Fisher's exact test and unpaired t-tests comparing responses by surgical attendings vs. residents. RESULTS: A total of 108 surgical faculty, 95 surgical residents, and 58 affiliate surgeons were emailed the survey. Overall response rates were 50.0% for faculty surgeons, 47.4% for residents, and 36.2% for affiliate surgeons. Only 20.8% of surgeons used risk calculators most or all of the time. Attending surgeons were more likely to use prior experience and current literature while residents used risk calculators more frequently. Risk assessment tools were more likely to be used when predicting major complications and death in older patients with significant risk factors. Greatest barriers for use of risk assessment tools included time, inaccessibility, and trust in accuracy. CONCLUSIONS: A small percentage of surgeons use surgical risk calculators as part of their routine practice. Time, inaccessibility, and trust in accuracy were the most significant barriers to use.

Comparison of Preoperative Surgical Risk Estimated by Thoracic Surgeons vs a Standardized Surgical Risk Prediction Tool.

Considerable variability exists between surgeons' assessments of a patient's individual preoperative surgical risk. Surgical risk calculators are not routinely used despite their validation. We sought to compare thoracic surgeons' prediction of patients' risk of postoperative adverse outcomes vs a surgical risk calculator, the Surgical Risk Preoperative Assessment System (SURPAS). We developed vignettes from 30 randomly selected patients who underwent thoracic surgery in the American College of Surgeons' National Surgical Quality Improvement Program database. Twelve thoracic surgeons estimated patients' preoperative risks of postoperative morbidity and mortality. These were compared to SURPAS estimates of the same vignettes. C-indices and Brier scores were calculated for the surgeons' and SURPAS estimates. Agreement between surgeon estimates was examined using intraclass correlation coefficients (ICCs). Surgeons estimated higher morbidity risk compared to SURPAS for low-risk patients (ASA classes 1-2, 11.5% vs 5.1%, P ≤ 0.001) and lower morbidity risk compared to SURPAS for high-risk patients (ASA class 5, 37.6% vs 69.8%, P < 0.001). This trend also occurred in high-risk patients for mortality (ASA 5, 11.1% vs 44.3%, P < 0.001). C-indices for SURPAS vs surgeons were 0.84 vs 0.76 (P = 0.3) for morbidity and 0.98 vs 0.85 (P = 0.001) for mortality. Brier scores for SURPAS vs surgeons were 0.1579 vs 0.1986 for morbidity (P = 0.03) and 0.0409 vs 0.0543 for mortality (P = 0.006). ICCs showed that surgeons had moderate risk agreement for morbidity (ICC = 0.654) and mortality (ICC = 0.507). Thoracic surgeons and patients could benefit from using a surgical risk calculator to better estimate patients' surgical risks during the informed consent process.

Standards-based curation of a decade-old digital repository dataset of molecular information.

BACKGROUND: The desirable curation of 158,122 molecular geometries derived from the NCI set of reference molecules together with associated properties computed using the MOPAC semi-empirical quantum mechanical method and originally deposited in 2005 into the Cambridge DSpace repository as a data collection is reported. RESULTS: The procedures involved in the curation included annotation of the original data using new MOPAC methods, updating the syntax of the CML documents used to express the data to ensure schema conformance and adding new metadata describing the entries together with a XML schema transformation to map the metadata schema to that used by the DataCite organisation. We have adopted a granularity model in which a DataCite persistent identifier (DOI) is created for each individual molecule to enable data discovery and data metrics at this level using DataCite tools. CONCLUSIONS: We recommend that the future research data management (RDM) of the scientific and chemical data components associated with journal articles (the "supporting information") should be conducted in a manner that facilitates automatic periodic curation. Graphical abstractStandards and metadata-based curation of a decade-old digital repository dataset of molecular information.

Standards-based metadata procedures for retrieving data for display or mining utilizing persistent (data-DOI) identifiers.

BACKGROUND: We describe three different procedures based on metadata standards for enabling automated retrieval of scientific data from digital repositories utilising the persistent identifier of the dataset with optional specification of the attributes of the data document such as filename or media type. RESULTS: The procedures are demonstrated using the JSmol molecular visualizer as a component of a web page and Avogadro as a stand-alone modelling program. We compare our methods for automated retrieval of data from a standards-compliant data repository with those currently in operation for a selection of existing molecular databases and repositories. CONCLUSIONS: Our methods illustrate the importance of adopting a standards-based approach of using metadata declarations to increase access to and discoverability of repository-based data. Graphical abstract.

Digital data repositories in chemistry and their integration with journals and electronic notebooks.

We discuss the concept of recasting the data-rich scientific journal article into two components, a narrative and separate data components, each of which is assigned a persistent digital object identifier. Doing so allows each of these components to exist in an environment optimized for purpose. We make use of a poorly-known feature of the handle system for assigning persistent identifiers that allows an individual data file from a larger file set to be retrieved according to its file name or its MIME type. The data objects allow facile visualization and retrieval for reuse of the data and facilitates other operations such as data mining. Examples from five recently published articles illustrate these concepts.

Exercise frequency and arterial compliance in non-diabetic and type 1 diabetic individuals.

BACKGROUND: The role of exercise in preventing cardiovascular disease (CVD) has been well documented. To determine whether this benefit could be related to effects on vascular endothelial function and vessel wall elasticity, thereby preserving arterial compliance, we examined the relationship between habitual exercise and arterial compliance as measured by pulse wave analysis. DESIGN: A cross-sectional study of healthy volunteers and patients with type 1 diabetes. METHODS: Non-diabetic individuals not taking cholesterol or blood pressure-lowering medication (n=176) and patients with type 1 diabetes (n=105), aged 17-70 years, were recruited. Small and large artery compliance and other haemodynamic variables were measured using the PulseWave CR-2000 cardiovascular profiling system. A questionnaire was completed to assess the frequency of physical activity. RESULTS: In multivariate analysis, undertaking three or more episodes of vigorous activity per week was associated with having a 1 unit greater small artery compliance, independent of age, sex, height, diabetes status and blood pressure. The effect was especially marked in non-diabetic women. CONCLUSIONS: The results support other findings that regular physical activity protects against CVD, through the preservation of vascular compliance.