bluuebunny/crossref_metadata_2025_split huggingface dataset:
Validation and extension of the gas‐phase superacidity scale
Authors: Leesment Andre , Kaljurand Ivari , Trummal Aleksander , Kütt Agnes , Netscher Thomas , Bonrath Werner , Leito Ivo 
Published: November 2019

RationaleIn recent years it has become increasingly evident that the previously reported experimental gas‐phase acidity (GA) values of several strong acids differ markedly from the corresponding high‐level computational values. In this work, the superacidic part of the current gas‐phase acidity scale was validated and extended.MethodsFor that, the strongly acidic section of the gas‐phase acidity scale was remeasured using the equilibrium Fourier transform ion cyclotron resonance (FTICR‐MS) method, adding new compounds and introducing methodological changes. In particular, a novel approach for anchoring the scale was used – the results were anchored to the computational (W1BD) GA values of trifluoromethanesulfonic acid and bis(fluorosulfonyl)imide (291.3 and 286.2 kcal mol−1, respectively).ResultsThe newly measured section consists of 20 gas‐phase superacids and its consistency standard deviation is 0.2 kcal mol−1, indicating good consistency. In contrast to the previously reported experimental gas‐phase acidities for a number of important superacids, the current results are consistent with high‐level theoretical GA values. Structure‐acidity relationships based on the current results as well as available MeCN and DCE acidity data were described and explained.ConclusionsThe introduced methodological innovations were found to be adequate and strong evidence is presented in support of the current GA values of the strong acids.
Adaptive dynamic surface control of nonaffine nonlinear system with time‐varying state constraints
Authors: Zhao Shiyi , Liang Hongjing , Du Peihao , Ma Hui 
Published: November 2019

SummaryThis paper investigates the problem of adaptive dynamic surface control for pure‐feedback time‐varying state constrained nonaffine nonlinear system. A continuous and semibounded condition is proposed of nonaffine function to ensure that the system can be controlled, and the invariant set is introduced for this mild condition. By employing the dynamic surface control technique, the “complexity explosion” problem caused by backstepping technique is averted in developed control method. Robust compensators are devised to weaken poor effect of disturbances and uncertainties. The time‐varying barrier Lyapunov functions are adopted to dispose the problem of time‐varying state constrains. Moreover, it is proved that the whole closed‐loop signals are bounded, the tracking error can converge to a small neighborhood of zero, and the system states are insured to maintain in the predefined compact sets. Finally, some simulation results are provided to demonstrate the effectiveness of the proposed method.
Surviving the deluge of biosimulation data
Authors: Hospital Adam , Battistini Federica , Soliva Robert , Gelpí Josep Lluis , Orozco Modesto 
Published: November 2019

AbstractNew hardware, massively parallel and graphical processing unit‐based computers in particular, has boosted molecular simulations to levels that would be unthinkable just a decade ago. At the classical level, it is now possible to perform atomistic simulations with systems containing over 10 million atoms and to collect trajectories extending to the millisecond range. Such achievements are moving biosimulations into the mainstream of structural biology research, complementary to the experimental studies. The drawback of this impressive development is the management of data, especially at a time where the inherent value of data is becoming more apparent. In this review, we summarize the main characteristics of (bio)simulation data, how we can store them, how they can be reused for new, unexpected projects, and how they can be transformed to make them FAIR (findable, accessible, interoperable and reusable).This article is categorized under:
Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods
Computer and Information Science > Databases and Expert Systems
On polarized scattering equations for superamplitudes of 11D supergravity and ambitwistor superstring
Authors: Bandos Igor 
Published: November 2019

Abstract
We revisited the formalism of 110 polarized scattering equation by Geyer and Mason from the perspective of spinor frame approach and spinor moving frame formulation of the 110 ambitwistor superstring action. In particular, we rigorously obtain the equation for the spinor function on Riemann sphere from the supertwistor form of the ambitwistor superstring action, write its general solution and use it to derive the polarized scattering equation. We show that the expression used by Geyer and Mason to motivate their ansatz for the solution of polarized scattering equation can be obtained from our solution after a suitable gauge fixing. To this end we use the hidden gauge symmetries of the 110 ambitwistor superstring, including S0(16), and the description of ambitwistor superstring as a dynamical system in an 110 superspace enlarged by bosonic directions parametrized by 517 tensorial central charge coordinates $$ {Z}^{\underline{\mu}\underline {\nu }} $$

Z

μ
¯

ν
¯

and $$ {Z}^{\underline{\mu}\underline {\nu}\underline{\rho}\underline {\sigma}\underline{\kappa}} $$

Z

μ
¯

ν
¯

ρ
¯

σ
¯

κ
¯

. We have also found the fermionic superpartner of the polarized scattering equation. This happens to be a differential equation in fermionic variables imposed on the super­ amplitude, rather then just a condition on the scattering data as the bosonic polarized scattering equation is. D=10 case is also discussed stressing the similarities and differences with 110 systems. The useful formulation of 100 ambitwistor superstring considers it as a dynamical system in superspace enlarged with 126 tensorial central charge coordinates Zμνρσκ.
Direct glucosone-based synthesis and HILIC-ESI-MS/MS characterization of N-terminal fructosylated valine and valylhistidine for validation of enzymatic HbA1c assays in the diagnosis of diabetes mellitus
Authors: Gerke Christoph , Buchholz Monika , Müller Holger , Meusinger Reinhard , Grimmler Matthias , Metzmann Erwin 
Published: November 2019

AbstractNaturally occurring fructosamines are of high clinical significance due to their potential use in diabetes mellitus monitoring (quantification of fructosylated hemoglobin, HbA1c) or for the investigation of their reactivity in consecutive reactions and harmfulness towards the organism. Here we report the specific synthesis of the fructosylated dipeptide l-valyl-l-histidine (Fru-Val-His) and fructosylated l-valine (Fru-Val). Both are basic tools for the development and validation of enzymatic HbA1c assays. The two fructosamine derivatives were synthesized via a protected glucosone intermediate which was coupled to the primary amine of Val or Val-His, performing a reductive amination reaction. Overall yields starting from fructose were 36% and 34% for Fru-Val and Fru-Val-His, respectively. Both compounds were achieved in purities > 90%. A HILIC-ESI-MS/MS method was developed for routine analysis of the synthesized fructosamines, including starting materials and intermediates. The presented method provides a well-defined and efficient synthesis protocol with purification steps and characterization of the desired products. The functionality of the fructosylated dipeptide has been thoroughly tested in an enzymatic HbA1c assay, showing its concentration-dependent oxidative degradation by fructosyl-peptide oxidases (FPOX).
Methods for constructing treatment episodes and impact on exposure-outcome associations
Authors: Pazzagli Laura , Brandt Lena , Linder Marie , Myers David , Mavros Panagiotis , Andersen Morten , Bahmanyar Shahram 
Published: November 2019

Abstract
Purpose
To assess the impact on exposure time and outcome misclassifications, and consequent impact on exposure-outcome associations from treatment episode construction. We investigated the dosage assumptions of 1 unit per day, and 1 DDD per day, versus actual prescribed dosage under different handling of gaps and overlaps of prescriptions.

Methods
Data on mirtazapine and citalopram exposure (years 2006–2014) from the Swedish Prescribed Drug register were used. Via a within individuals design we compared method A, based on actual dosage, with methods B and C based on 1 unit of drug per day and 1 DDD per day assumptions, respectively, including consideration of gaps and overlaps. Four outcomes were used, hospitalizations and outpatient visits for all and for psychiatric causes.

Results
Relative to method A, both alternative methods lead to misclassification of exposure time. With regard to outcome misclassifications, method B overestimates the effect of the exposure on the outcome in 77% and 100% of exposure definition comparisons for mirtazapine and citalopram respectively, while 23% of the comparisons for mirtazapine results in underestimation of exposure-outcome associations. Conversely, treatment episodes based on DDD (method C) result in underestimation of the exposure-outcome association in 100% and 87.5% of exposure definition comparisons for mirtazapine and citalopram respectively, while 12.5% of the comparisons for citalopram results in overestimation of the exposure-outcome associations.

Conclusions
The study provides results that have consistent clinical relevance. We have showed that a non-accurate construction of exposure time may lead to errors on outcome detection during exposed time, and consequently affect conclusions on safety or efficacy profile of a treatment.
Prognostic significance of semi-quantitative FDG-PET parameters in stage I non-small cell lung cancer treated with carbon-ion radiotherapy
Authors: Shrestha Suman , Higuchi Tetsuya , Shirai Katsuyuki , Tokue Azusa , Shrestha Shreya , Saitoh Jun-ichi , Hirasawa Hiromi , Ohno Tatsuya , Nakano Takashi , Tsushima Yoshito 
Published: November 2019

Abstract
Purpose
Prognostic significance of volumetric 18F-fluorodeoxyglucose (FDG) positron emission tomography/computer tomography (PET/CT) parameters in carbon-ion radiotherapy (C-ion RT) treated stage I non-small cell lung cancer, and need of histology-wise separate cut-off values for risk stratification were assessed.

Methods
Thirty-nine patients (29 men and 10 women, 71.9 ± 8.3 years) who underwent FDG PET/CT examinations before C-ion RT were retrospectively evaluated. FDG-PET parameters: standardized uptake values (SUVmax, SUVpeak, and SUVmean), metabolic tumor volume (MTV), and total lesion glycolysis (TLG), and clinicopathological variables were assessed for prognosis using Cox proportional hazards regression analysis. Mann-Whitney test compared medians of significant parameters between adenocarcinoma (AC) and squamous cell carcinoma (SCC), and Kaplan-Meier curves were plotted for median-based low- and high-risk groups.

Results
Median follow-up period was 44.8 months. 1/2/3-year overall survival (OS), progression-free survival (PFS) and local control (LC) rates were 94.9/84.3/70.8, 82.1/69.2/58.4 and 97.3/85.7/82.3%. Multivariate analysis revealed age (hazard ratio, HR: 1.09; 95% confidence interval, CI: 1.0–1.19, p < 0.05) and MTV (HR 4.83, 95% CI 1.21–19.27, p < 0.03) predicted OS, and only MTV predicted PFS (HR 5.3, CI 1.32–21.35, p < 0.02) independently. Compared with AC, SCC had higher MTV (median, 6.625cm3 vs 0.2 cm3, p < 0.01). Single MTV cut-off based on overall cohort was insignificant in SCC for PFS (p > 0.02); separate cut-offs of MTV, 0.2 cm3 for AC (p < 0.03) and 6.625 cm3 for SCC (p < 0.05) were relevant.

Conclusion
Among all FDG PET/CT parameters, only MTV beared prognostic ability for stage I NSCLC treated with C-ion RT, and its histological variation may need consideration for risk-adapted therapeutic management.
Effects of a nutrition intervention on acute and late bowel symptoms and health-related quality of life up to 24 months post radiotherapy in patients with prostate cancer: a multicentre randomised controlled trial
Authors: Forslund Marina , Ottenblad Anna , Ginman Claes , Johansson Silvia , Nygren Peter , Johansson Birgitta 
Published: November 2019

Abstract
Purpose
Radiotherapy to the prostate gland and pelvic lymph nodes may cause acute and late bowel symptoms and diminish quality of life. The aim was to study the effects of a nutrition intervention on bowel symptoms and health-related quality of life, compared with standard care.

Methods
Patients were randomised to a nutrition intervention (n = 92) aiming to replace insoluble fibres with soluble and reduce intake of lactose, or a standard care group (n = 88) who were recommended to maintain their habitual diet. Bowel symptoms, health-related quality of life and intake of fibre and lactose-containing foods were assessed up to 24 months after radiotherapy completion. Multiple linear regression was used to analyse the effects of the nutrition intervention on bowel symptoms during the acute (up to 2 months post radiotherapy) and the late (7 to 24 months post radiotherapy) phase.

Results
Most symptoms and functioning worsened during the acute phase, and improved during the late phase in both the intervention and standard care groups. The nutrition intervention was associated with less blood in stools (p = 0.047), flatulence (p = 0.014) and increased loss of appetite (p = 0.018) during the acute phase, and more bloated abdomen in the late phase (p = 0.029). However, these associations were clinically trivial or small.

Conclusions
The effect of the nutrition intervention related to dietary fibre and lactose on bowel symptoms from pelvic RT was small and inconclusive, although some minor and transient improvements were observed. The results do not support routine nutrition intervention of this type to reduce adverse effects from pelvic radiotherapy.
Immunoliposome-based fluorometric patulin assay by using immunomagnetic nanoparticles
Authors: Song Xinjie , Wang Danhua , Kim Myunghee 
Published: November 2019

AbstractA fluorometric immunoassay is described for the determination of patulin, a highly toxic fungal metabolite. A rabbit anti-patulin-bovine serum albumin (BSA) IgG conjugate was prepared and used to compose immunoliposomes and immunomagnetic nanoparticles. The immunomagnetic nanoparticles are then added to the sample to form the patulin-antibody composites which can be magnetically separated. The immunoliposomes are then added to form a sandwich. After magnetic separation of the composites and adding n-octyl-β-D-glucopyranoside, the fluorophore sulforhodamine B (SRB) is released. Its fluorescence intensity was then measured at excitation/emission wavelengths of 550/585 nm. The immunoliposome-based immunomagnetic nanoparticle assay can detect 8 μg L−1 of patulin in apple juice without the need for extraction, separation, and purification. The detection limit falls within the European regulatory limit for infants and children’s products (10 μg L−1). The method is rapid, enviroment-friendly, and reliable.
Measuring income inequalities beyond the Gini coefficient
Authors: Luptáčik Mikuláš , Nežinský Eduard 
Published: November 2019

AbstractGrowing interest in the analysis of interrelationships between income distribution and economic growth has recently stimulated new theoretical and empirical research. Measures such as the head-count ratio for the poverty index or the widely used Gini coefficient are aggregated indicators describing the general extent of inequality without deeper insights into income distribution among households. To derive an indicator accounting for income distribution among income groups, we propose a new approach based on an output oriented DEA model where the input value is unitized to 1 for each country and weights restrictions imposed so as to favour a higher income share in the lower quantiles. We demonstrate the merits of this approach on the quintile income breakdown data of 29 European countries. Prioritizing lower income groups’ welfare, countries such as Slovenia and Slovakia can be equally favoured by the new proposed indicator while being assessed differently by the Gini index. An intertemporal analysis reveals a slight deterioration of income distribution in the majority of 29 European countries over the period of 2007–2016 in a Rawlsian sense.
Engineering a newly isolated Bacillus licheniformis strain for the production of (2R,3R)-butanediol
Authors: Song Chan Woo , Chelladurai Rathnasingh , Park Jong Myoung , Song Hyohak 
Published: November 2019

Abstract
Several microorganisms can produce 2,3-butanediol (BDO), an industrially promising chemical. In this study, a Bacillus licheniformis named as 4071, was isolated from soil sample. It is a GRAS (generally recognized as safe) strain and could over-produce 2,3-BDO. Due to its mucoid forming characteristics, UV-random mutagenesis was carried out to obtain a mucoid-free strain, 4071-15. As a result, capabilities of 4071-15 strain in terms of transformation efficiency of bacillus plasmids (pC194, pUB110, and pUCB129) and fermentation performance were highly upgraded compared to those of the parent strain. In particular, 4071-15 strain could produce 123 g/L of 2,3-BDO in a fed-batch fermentation in which the ratio of (2R,3S)- to (2R,3R)-form isomers was 1:1. To increase the selectivity of (2R,3R)-BDO, budC gene was deleted by using temperature-sensitive gene deletion process via homologous recombination. The 4071-15 △budC mutant strain dramatically increased selectivity of (2R,3R)-BDO to 91% [96.3 g/L of (2R,3R)-BDO and 9.33 g/L of (2R,3S)-BDO], which was 43% higher than that obtained by the parent strain. This study has shown the potential of an isolate for 2,3-BDO production, and that the ratio of 2,3-BDO can be controlled by genetic engineering depending on its industrial usage.
Consensus-based technical recommendations for clinical translation of renal T1 and T2 mapping MRI
Authors: Dekkers Ilona A. , de Boer Anneloes , Sharma Kaniska , Cox Eleanor F. , Lamb Hildo J. , Buckley David L. , Bane Octavia , Morris David M. , Prasad Pottumarthi V. , Semple Scott I. K. , Gillis Keith A. , Hockings Paul , Buchanan Charlotte , Wolf Marcos , Laustsen Christoffer , Leiner Tim , Haddock Bryan , Hoogduin Johannes M. , Pullens Pim , Sourbron Steven , Francis Susan 
Published: November 2019

AbstractTo develop technical recommendations on the acquisition and post-processing of renal longitudinal (T1) and transverse (T2) relaxation time mapping. A multidisciplinary panel consisting of 18 experts in the field of renal T1 and T2 mapping participated in a consensus project, which was initiated by the European Cooperation in Science and Technology Action PARENCHIMA CA16103. Consensus recommendations were formulated using a two-step modified Delphi method. The first survey consisted of 56 items on T1 mapping, of which 4 reached the pre-defined consensus threshold of 75% or higher. The second survey was expanded to include both T1 and T2 mapping, and consisted of 54 items of which 32 reached consensus. Recommendations based were formulated on hardware, patient preparation, acquisition, analysis and reporting. Consensus-based technical recommendations for renal T1 and T2 mapping were formulated. However, there was considerable lack of consensus for renal T1 and particularly renal T2 mapping, to some extent surprising considering the long history of relaxometry in MRI, highlighting key knowledge gaps that require further work. This paper should be regarded as a first step in a long-term evidence-based iterative process towards ever increasing harmonization of scan protocols across sites, to ultimately facilitate clinical implementation.
Long-term hydrophilization of polydimethylsiloxane (PDMS) for capillary filling microfluidic chips
Authors: Jahangiri Farzin , Hakala Tuuli , Jokinen Ville 
Published: November 2019

AbstractWe present a simple and facile method for long-term preservation of hydrophilicity of oxygen plasma-hydrophilized poly (dimethylsiloxane) (PDMS) by cold storage. We show that storage under temperature of − 80 °C can maintain superhydrophilicity of plasma-exposed PDMS for at least 100 days. Storage at − 15 °C and at 22 °C room temperature (RT) is shown to exhibit, respectively, about half and full recovery of the original hydrophobicity after 100 days in storage. Furthermore, we investigated the implications of the cold storage for microfluidic applications, the capillary filling rate and the ability of the flow to bypass geometrical obstacles in a microfluidic channel. It is shown that the preservation of capillary filling properties of microchannels is in close agreement with the contact angle (CA) measurements and that the colder the storage temperature, the better the capillary filling capability of the channels is preserved. We ascribe the significantly reduced recovery rate to reduced thermally activated relaxation phenomena such as diminished diffusion of low molecular weight species (LMW) in the polymer matrix at colder temperatures. This is supported by ATR-FTIR measurements of the OH vibration band over time for samples stored at different temperatures.
Testing the emission reduction claims of CDM projects using the Benford’s Law
Authors: Cole Matthew A. , Maddison David J. , Zhang Liyun 
Published: November 2019

AbstractBenford’s Law suggests that the first digits of numerical data are heavily skewed towards low numbers. Data that fail to conform to Benford’s Law when conformity is to be expected may have been manipulated. Using Benford’s Law, we conduct digital frequency analysis on the emission reduction claims of Clean Development Mechanism projects. Digital frequency analysis indicates that although emission reduction claims made in project design documents do not conform to Benford’s Law, we cannot reject the null hypothesis that data on certified emission reductions do. Benford’s Law offers a rapid, low-cost means of identifying possible instances of data manipulation.
Linking the dimensions of policy-related research on obesity: a hybrid mapping with multicluster topics and interdisciplinarity maps
Authors: Kiss Anna , Fritz Péter , Lakner Zoltán , Soós Sándor 
Published: November 2019

AbstractMapping the intellectual structure and dynamics of complex, multidisciplinary domains has long been a challenging task for bibliometrics. Research subjects with outstanding social relevance are typically of this sort, being multifaceted and requiring a synthesis of various field-specific perspectives. Among such subjects, our work addresses policy-related research on obesity, and aims to uncover how this multilevel issue is represented in policy studies through its dense thematic interrelations, and at the interfaces of various research areas participating in the discourse. In doing so, we propose an analytic framework combining so-called hybrid methods of science mapping with the (traditional) use of alluvial diagrams, resulting in what we refer to as “multicluster topics” and “interdisciplinarity maps”. Therefore, the contribution of this paper can be considered both at the subject and at the methodological level.