Workflow of the procedure that splits a spin system according to its scalar coupling network.
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► Large spin networks can be fragmented in order to fasten NMR spectra simulation. ► ...Clustering is achieved by removing adequate scalar coupling interactions. ► Accuracy of the spectra relies on which but not on how many couplings are removed. ► A large fraction of a test dataset was clustered successfully with this procedure.
The computational cost for the simulation of NMR spectra grows exponentially with the number of nuclei. Today, the memory available to store the Hamiltonian limits the size of the system that can be studied. Modern computers enable to tackle systems containing up to 13 spins
1, which obviously does not allow to study most molecules of interest in research. This issue can be addressed by identifying groups of spins or fragments that are not or only weakly interacting together, i.e., that only share weakly coupled spin pairs. Such a fragmentation is only permitted in the weak coupling regime, i.e., when the coupling interaction is weak compared to the difference in chemical shift of the coupled spins. Here, we propose a procedure that removes weak coupling interactions in order to split the spin system efficiently and to correct
a posteriori for the effect of the neglected couplings. This approach yields accurate spectra when the adequate interactions are removed, i.e., between spins only involved in weak coupling interactions, but fails otherwise. As a result, the computational time for the simulation of 1D spectra grows linearly with the size of the spin system.
This article explores the relationship between gender balance in the workforce and attitudes towards abortion worldwide. Studies on macro‐level conditions related to abortion attitudes overlook the ...role of gender balance in the workforce—specifically the degree of female representation in a country's workforce. There are strong reasons why this factor could shape abortion attitudes. We argue that such a gender balance creates necessary conditions to break with traditional, anti‐abortion ideology and facilitates dissemination and public acceptance of pro‐choice views. We test this argument with two different datasets ‐ the Integrated Values Survey and three waves of the International Social Survey Programme—along with two outcomes: general tolerance towards abortion and tolerance towards abortion for pregnant women of low income. Using three‐level random intercept models and multiple controls for individual and country‐level conditions, the results support our hypothesis: In countries with higher gender balance in the workforce, individuals display higher tolerance towards abortion.
ABSTRACT
A methodology based on the fractal properties of rainfall has been applied to obtain the intensity‐duration‐frequency, IDF, curves for 100 pluviometric Spanish stations over the Iberian ...Peninsula and the Balearic Islands from their daily precipitation series. The scaling behaviour of maximum rainfall intensities has been investigated and simple scaling has resulted suitable. This methodology has been verified in three emblematic observatories with available sub‐daily registers and current known generalized IDF relationships: the Fabra Observatory of Barcelona, the Ebre Observatory near Tortosa (Tarragona) and the Retiro Observatory of Madrid. Despite some general concordance with the mean annual rainfall distribution over Spain, the spatial distribution of the scaling parameter found for the 100 stations shows some discrepancies in diverse areas probably due to the influence of other features, as the inter‐annual rainfall variability and the contribution of convective rainfall to total precipitation, on the characteristic rainfall pattern in these areas.
Structure and function of the global ocean microbiome Sunagawa, S.; Coelho, L. P.; Chaffron, S. ...
Science (American Association for the Advancement of Science),
05/2015, Letnik:
348, Številka:
6237
Journal Article
Recenzirano
Odprti dostop
Microbes are dominant drivers of biogeochemical processes, yet drawing a global picture of functional diversity, microbial community structure, and their ecological determinants remains a grand ...challenge. We analyzed 7.2 terabases of metagenomic data from 243 Tara Oceans samples from 68 locations in epipelagic and mesopelagic waters across the globe to generate an ocean microbial reference gene catalog with >40 million nonredundant, mostly novel sequences from viruses, prokaryotes, and picoeukaryotes. Using 139 prokaryote-enriched samples, containing >35,000 species, we show vertical stratification with epipelagic community composition mostly driven by temperature rather than other environmental factors or geography. We identify ocean microbial core functionality and reveal that >73% of its abundance is shared with the human gut microbiome despite the physicochemical differences between these two ecosystems.
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•Increased loading was possible both with and without thermal hydrolysis treatment.•The pre-treatment had more pronounced effect on sewage sludge than on food waste.•Dewatering and ...pre-treatment were effective ways to increase retention time.•Pre-treatment increased the proportion of Clostridia in industrial-scale digesters.•Firmicutes:Bacteriodetes ratio positively correlated with methane yield.
This study examined the impact of thermal hydrolysis process (THP) pre-treatment on anaerobic co-digestion of wastewater sludge and household waste and assessed whether THP was vital to achieve higher process capacity. Performance data were collected for both industrial- and laboratory-scale digesters and response in microbial community structure was evaluated by Illumina sequencing. Implementation of THP at the industrial-scale plant increased methane yield by 15% and enhanced substrate degradability. Possibility to extend the sludge retention time due to a higher solid content of the substrate, sanitisation of the digestate and improved fertiliser quality of the digestate were other industrial-scale benefits of THP installation. Continuously-fed laboratory-scale digesters were fed THP-treated or untreated substrate at an organic loading rate (OLR) of 5 g volatile solid (VS)/L/day, a feeding rate necessary at the corresponding industrial-scale plant to meet the estimated population increase within the municipality. The results indicated that the plant could have increased the capacity with unimpaired stability independently of THP installation, even though the retention time was significantly shortened during operation with untreated substrate. Microbial community analyses revealed increased contribution of the Clostridia class after THP installation in industrial-scale digesters and positive correlation between Firmicutes:Bacteriodetes and methane yield in all digesters. Differentiated profiles in laboratory-scale digesters indicated that a temperature increase from 37 to 42 °C in association with THP installation and altered substrate composition were strong determining factors shaping the microbial community. Overall, these findings can assist industrial-scale plants in choosing management strategies aimed at improving the efficiency of anaerobic digestion processes.
Exchangeable copper (CuEXC), mainly comprised copper (Cu) bound to albumin, has been proposed as a specific marker of Cu overload in Wilson’s disease (WD). To the author’s knowledge, there are no ...methods capable of determining reliably CuEXC to meet the requirements and challenges faced by a clinical trial. The present work describes a novel speciation strategy for the determination of the main Cu-species in human serum by anion-exchange high-performance liquid chromatography coupled to inductively coupled plasma mass spectrometry (HPLC-ICP-MS). A label-free protein quantification approach was conducted where the concentration of Cu associated to the protein fraction was based on its relative peak area distribution and the total Cu concentration in the sample. Such a methodology was characterized in terms of selectivity, sensitivity, precision, and robustness. Due to the lack of speciated Cu-reference materials, protein recovery was assessed by comparison with that of species-specific (SS) isotope dilution (ID). For this, a double SS HPLC-ICP-IDMS method for Cu-albumin was developed and presented here for the first time. Three human sera (two frozen LGC8211 and ERM®-DA250a, and the lyophilised Seronorm™ Human) were analyzed using both the relative and ID quantification methods. The validated relative approach, with relative expanded uncertainties (
k
= 2) between 5.7 and 10.1% for Cu-albumin concentrations ranging from 112 to 455 μg kg
−1
Cu, was found to be able to discriminate between healthy and WD populations in terms of Cu-albumin content. Also, using such methodology, underestimation of CuEXC by the classical EDTA/ultrafiltration method was demonstrated. The methodology developed in this work will be invaluable for quality control assessment and WD drug monitoring.
Graphical abstract
This work describes a Cu-protein quantification approach for the determination of exchangeable Cu relevant to Wilson’s Disease.
Mining complexes are comprised of multiple mines and mineral processing streams, each governed by internal (mineral deposit, operation) and external (commodity prices) uncertainties, and must be ...optimized jointly to manage technical risk and maximize economic value. This study presents a method that optimizes annual production scheduling of an open pit mining complex by developing a solution that provides a unique strategic mine plan that integrates feasible alternatives over investment decisions along the life of the asset. Accordingly, the long-term optimization is presented as a dynamic plan, which allows planning upfront for possible configuration transitions due to new capital investments, facilitating change. This method uses an adapted multistage stochastic programming model which expands upon the two-stage framework by performing multiple recourse stages that are solved iteratively, allowing feasible mine designs in a scenario-tree structure. In this model, dynamic investment decisions are made sequentially over the mine production schedule of related mines, based on new information that becomes available in each time period; these decision variables activate costs and effects over the model, letting the optimizer choose the capital investments to be considered at the mining and/or processing components of the mining complex. A copper open pit mining complex is used to test the proposed model, with options to invest in the truck and shovel fleet, and a secondary crusher to increase related capacities. Results show a substantial probability that the mine design should branch, presenting an increased expected net present value of over US$170M compared to the two-stage stochastic formulation.
•The strategic plan of a complete mining complex is stochastically optimized.•Uncertainty of geological attributes of interest are included in the optimization.•Capital investment alternatives are dynamically integrated in the formulation.•An iterative solving mechanism based on multistage programming is developed.•VaR curve shows the model takes advantage of opportunities while hedging from risk.
For primary triple-negative breast cancer (TNBC) treated with neoadjuvant chemotherapy (NAC), higher pretreatment tumor-infiltrating lymphocytes (TILs) correlates with increased pathologic complete ...response (pCR) rates, and improved survival. We evaluated the added prognostic value of residual disease (RD) TILs to residual cancer burden (RCB) in predicting survival post-NAC.
We combined four TNBC NAC patient cohorts who did not achieve pCR. RD TILs were investigated for associations with recurrence-free survival (RFS), and overall survival (OS) using Cox models with stromal TILs as a continuous variable (per 10% increment). The likelihood ratio test was used to evaluate added prognostic value of RD TILs.
A total of 375 RD TNBC samples were evaluable for TILs and RCB. The median age was 50 years, with 62% receiving anthracycline/taxane chemotherapy. The RCB class after NAC was 11%, 50%, and 39% for I, II, and III, respectively. The median RD TIL level was 20% (IQR 10–40). There was a positive correlation between RD TIL levels and CD8+ T-cell density (ρ = 0.41). TIL levels were significantly lower with increasing post-NAC tumor (P = 0.005), nodal stage (P = 0.032), but did not differ by RCB class (P = 0.84). Higher RD TILs were significantly associated with improved RFS (HR: 0.86; 95% CI 0.79–0.92; P < 0.001), and improved OS (HR: 0.87; 95% CI 0.80–0.94; P < 0.001), and remained significant predictors in multivariate analysis (RFS P = 0.032; OS P = 0.038 for OS). RD TILs added significant prognostic value to multivariate models including RCB class (P < 0.001 for RFS; P = 0.021 for OS). The positive prognostic effect of RD TILs significantly differed by RCB class for RFS (PInt=0.003) and OS (PInt=0.008) with a greater magnitude of positive effect observed for RCB class II than class III.
TIL levels in TNBC RD are significantly associated with improved RFS and OS and add further prognostic information to RCB class, particularly in RCB class II.
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