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Considerable variability exists between surgeons' assessments of a patient's individual pre-operative 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 versus 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 (NSQIP) 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=

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: 108 surgical faculty, 95 surgical residents, and 58 affiliate surgeons at a large academic tertiary referral hospital and affiliate community hospitals were emailed a 16-question survey between 8/2019-6/2020. 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: 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: Even though risk assessment tools are available, few surgeons use them as part of their routine practices. Developers of the tools need to design the tools to better promote the positive features and to avoid the burdens commonly reported by users.

The popularity of cross-laminated timber (CLT) has increased significantly over recent years, with numerous low- to mid-rise buildings being constructed with CLT panels as the load-bearing structural system. Glued-in rods (GiR) have been used in the construction and retrofitting of timber structures and recently found its use in CLT elements. Embedded into the timber with structural grade adhesives, GiR enable stiff connections between timber and other structural members. Due to the complex force mechanisms occurring within these joints, there is yet to be consensus on a suitable method to predict their pull-out strength or failure mechanism. There is lack of experimental research on performance of GiR embedded into CLT. This paper examines previous research on glued-in rod connections as typically applied to solid timber and other engineered timber products. It aims to identify the factors contributing to the strength and failure modes of this connection, as well as the current models that are used for the analysis and design of glued-in rods. A series of 30 experiments were undertaken to investigate the load carrying capacity of single GiR bonded into CLT panels to identify the influence of (i) the bonded length of rod; and, (ii) the direction of the middle ply of the CLT panel on these results. The experimental results indicate that the pull-out strength is largely dictated by the embedment length.

International audience; The electronic spectroscopy of isolated toluene in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 4.0–10.8 eV energy range, with absolute cross-section measurements derived. We present the first set of ab initio calculations (vertical energies and oscillator strengths), which we use in the assignment of valence and Rydberg transitions of the toluene molecule. The spectrum reveals several new features not previously reported in the literature, with particular relevance to 7.989 and 8.958 eV, which are here tentatively assigned to the π*(17a′) ← σ(15a′) and 1π*(10a″) ← 1π(14a′) transitions, respectively. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of toluene in the upper stratosphere (20–50 km).

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.

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

International audience; We present the first set of ab initio calculations (vertical energies and oscillator strengths) of the valence and Rydberg transitions of the anaesthetic compound halothane (CF3CHBrCl). These results are complemented by high-resolution vacuum ultraviolet photoabsorption measurements over the wavelength range 115–310 nm (10.8–4.0 eV). The spectrum reveals several new features that were not previously reported in the literature. Spin–orbit effects have been considered in the calculations for the lowest-lying states, allowing us to explain the broad nature of the 6.1 and 7.5 eV absorption bands assigned to σ*(C–Br) ← nBr and σ*(C–Cl) ← nCl transitions. Novel absolute photoabsorption cross sections from electron scattering data were derived in the 4.0–40.0 eV range. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of halothane in the upper stratosphere (20–50 km).

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.A cross-sectional study of healthy volunteers and patients with type 1 diabetes.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.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.The results support other findings that regular physical activity protects against CVD, through the preservation of vascular compliance.

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.

The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20–50 km).