bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Fast and Memory‐Efficient Spectral Library Search Algorithm Using Locality‐Sensitive Hashing
Authors: Wang Lei , Liu Kaiyuan , Li Sujun , Tang Haixu 
Published: May 2020

AbstractWith the accumulation of MS/MS spectra collected in spectral libraries, the spectral library searching approach emerges as an important approach for peptide identification in proteomics, complementary to the commonly used protein database searching approach, in particular for the proteomic analyses of well‐studied model organisms, such as human. Existing spectral library searching algorithms compare a query MS/MS spectrum with each spectrum in the library with matched precursor mass and charge state, which may become computationally intensive with the rapidly growing library size. Here, the software msSLASH, which implements a fast spectral library searching algorithm based on the Locality‐Sensitive Hashing (LSH) technique, is presented. The algorithm first converts the library and query spectra into bit‐strings using LSH functions, and then computes the similarity between the spectra with highly similar bit‐string. Using the spectral library searching of large real‐world MS/MS spectra datasets, it is demonstrated that the algorithm significantly reduced the number of spectral comparisons, and as a result, achieved 2–9X speedup in comparison with existing spectral library searching algorithm SpectraST. The spectral searching algorithm is implemented in C/C++, and is ready to be used in proteomic data analyses.
A protein sequence fitness function for identifying natural and nonnatural proteins
Authors: Kaushik Rahul , Zhang Kam Y. J. 
Published: May 2020

AbstractThe infinitesimally small sequence space naturally scouted in the millions of years of evolution suggests that the natural proteins are constrained by some functional prerequisites and should differ from randomly generated sequences. We have developed a protein sequence fitness scoring function that implements sequence and corresponding secondary structural information at tripeptide levels to differentiate natural and nonnatural proteins. The proposed fitness function is extensively validated on a dataset of about 210 000 natural and nonnatural protein sequences and benchmarked with existing methods for differentiating natural and nonnatural proteins. The high sensitivity, specificity, and percentage accuracy (0.81%, 0.95%, and 91% respectively) of the fitness function demonstrates its potential application for sampling the protein sequences with higher probability of mimicking natural proteins. Moreover, the four major classes of proteins (α proteins, β proteins, α/β proteins, and α + β proteins) are separately analyzed and β proteins are found to score slightly lower as compared to other classes. Further, an analysis of about 250 designed proteins (adopted from previously reported cases) helped to define the boundaries for sampling the ideal protein sequences. The protein sequence characterization aided by the proposed fitness function could facilitate the exploration of new perspectives in the design of novel functional proteins.
Caffeine preserves quiet sleep in preterm neonates
Authors: Koch Gilbert , Schönfeld Natalie , Jost Kerstin , Atkinson Andrew , Schulzke Sven M. , Pfister Marc , Datta Alexandre N. 
Published: May 2020

AbstractCaffeine is widely used in preterm neonates suffering from apnea of prematurity (AOP), and it has become one of the most frequently prescribed medications in neonatal intensive care units. Goal of this study is to investigate how caffeine citrate treatment affects sleep‐wake behavior in preterm neonates. The observational study consists of 64 preterm neonates during their first 5 days of life with gestational age (GA) <32 weeks or very low birthweight of < 1500 g. A total of 52 patients treated with caffeine citrate and 12 patients without caffeine citrate were included. Sleep‐wake behavior was scored in three stages: active sleep, quiet sleep, and wakefulness. Individual caffeine concentration of every neonate was simulated with a pharmacokinetic model. In neonates with GA ≥ 28 weeks, wakefulness increased and active sleep decreased with increasing caffeine concentrations, whereas quiet sleep remained unchanged. In neonates with GA < 28 weeks, no clear caffeine effects on sleep‐wake behavior could be demonstrated. Caffeine increases fraction of wakefulness, alertness, and most probably also arousability at cost of active but not quiet sleep in preterm neonates. As such, caffeine should therefore not affect time for physical and cerebral regeneration during sleep in preterm neonates.
Dynamics of concurrent and sequential Central European and Scandinavian heatwaves
Authors: Spensberger C. , Madonna E. , Boettcher M. , Grams C. M. , Papritz L. , Quinting J. F. , Röthlisberger M. , Sprenger M. , Zschenderlein P. 
Published: May 2020

AbstractIn both 2003 and 2018 a heatwave in Scandinavia in July was followed by a heatwave in Central Europe in August. Whereas the transition occurred abruptly in 2003, it was gradual in 2018 with a 12‐day period of concurrent heatwaves in both regions. This study contrasts these two events in the context of a heatwave climatology to elucidate the dynamics of both concurrent and sequential heatwaves. Central European and, in particular, concurrent heatwaves are climatologically associated with weak pressure gradient (WPG) events over Central Europe, which indicate the absence of synoptic activity over this region. One synoptic pattern associated with such events is Scandinavian blocking. This pattern is at the same time conducive to heatwaves in Scandinavia, thereby providing a mechanism by which Scandinavian and Central European heatwaves can co‐occur. Further, the association of WPG events with Scandinavian blocking constitutes a mechanism that allows heatwaves to grow beyond the perimeter of the synoptic system from which they emanated. A trajectory analysis of the source regions of the low‐level air incorporated in the heatwaves indicates rapidly changing air mass sources throughout the heatwaves in both regions, but no recycling of heat from one heatwave to the other. This finding is line with a composite analysis indicating that transitions between Scandinavian and Central European heatwaves are merely a random coincidence of heatwave onset and decay.
Identification of short‐chain fatty acid esters of hydroxy fatty acids (SFAHFAs) in a murine model by nontargeted analysis using ultra‐high‐performance liquid chromatography/linear ion trap quadrupole‐Orbitrap mass spectrometry
Authors: Gowda Siddabasave Gowda B. , Liang Chongsheng , Gowda Divyavani , Hou Fengjue , Kawakami Kentaro , Fukiya Satoru , Yokota Atsushi , Chiba Hitoshi , Hui Shu‐Ping 
Published: May 2020

RationaleFatty acid esters of hydroxy fatty acids (FAHFAs) are recently discovered endogenous lipids with outstanding health benefits. FAHFAs are known to exhibit antioxidant, antidiabetic and anti‐inflammatory properties. The number of known long‐chain FAHFAs in mammalian tissues and dietary resources increased recently because of the latest developments in high‐resolution tandem mass spectrometry techniques. However, there are no reports on the identification of short‐chain fatty acid esterified hydroxy fatty acids (SFAHFAs).MethodsIntestinal contents, tissues, and plasma of rats fed with high‐fat diet (HFD) and normal diet (ND) were analyzed for fatty acids, hydroxy fatty acids, and FAHFAs using ultra‐high‐performance liquid chromatography (UHPLC) and linear trap quadrupole‐Orbitrap mass spectrometry (LTQ Orbitrap MS) with negative heated electrospray ionization.ResultsUntargeted analysis of total lipid extracts from murine samples (male 13‐week‐old WKAH/HKmSlc rats) led to the identification of several new SFAHFAs of acetic acid or propanoic acid esterified long‐chain (>C20)‐hydroxy fatty acids. Furthermore, MS3 analysis revealed the position of the hydroxyl group in the long‐chain fatty acid as C‐2. The relative amounts of SFAHFAs were quantified in intestinal contents and their tissues (Cecum, small intestine, and large intestine), liver, and plasma of rats fed with HFD and ND. The large intestine showed the highest abundance of SFAHFAs with a concentration range from 0.84 to 57 pmol/mg followed by the cecum with a range of 0.66 to 28.6 pmol/mg. The SFAHFAs were significantly altered between the HFD and ND groups, with a strong decreasing tendency under HFD conditions.ConclusionsIdentification of these novel SFAHFAs can contribute to a better understanding of the chemical and biological properties of individual SFAHFAs and their possible sources in the gut, which in turn helps us tackle the role of these lipids in various metabolic diseases.
Layered Double Hydroxide (LDH)‐Derived Mixed Metal Oxides (MMOs): A Systematic Crystal‐Chemical Approach to Investigating the Chemical Composition and its Effect on High Temperature CO2 capture.
Authors: Cheah Li Anne , Manohara G. V. , Maroto‐Valer M. Mercedes , Garcia Susana 
Published: May 2020

AbstractA systematic study was conducted to establish a chemically meaningful relationship between the chemical composition of precursor, layered double hydroxide (LDH) and the CO2 uptake capacities of the derived mixed‐metal oxides (MMOs) sorbent. A simple crystal‐chemical approach based on Vegard's law is proposed as a better characterization technique for LDHs, using lattice parameter a to find the true composition, x. Close values of a for all the resultant LDHs (3.051 ‐ 3.056 Å) suggests a thermodynamic preference to produce LDHs having a composition that is close to that of mineral Hydrotalcite (3.054 Å). Solid state 27Al spectra reveal the presence of aluminium based amorphous impurity phases in bulk LDHs. Due to the employed synthesis method and complex solution chemistry of the unitary hydroxides involved, it proved difficult to get the desired composition and to control the presence of impurities. The presence of remnant sodium has a significant effect on the CO2 uptake capacities of the resultant MMOs. Overall, the choice of synthesis method, purity of the samples, presence of impurities and chemical efficiency of the whole synthesis process plays a major role on developing LDH based MMOs sorbents for CO2 capture.
The Synthesis of 1H‐Pyrazolo[3,4‐b]quinoxaline Derivatives Oriented towards Modification of Carbocyclic Ring in the Parent Skeleton
Authors: Wojtasik Katarzyna , Danel Andrzej 
Published: May 2020

AbstractPalladium catalyzed aminoarylation reactions are widely used to create new C−N bonds. It has been proved that the method of synthesis of 1H‐pyrazolo[3,4‐b]quinoxaline derivatives (PQX), consisting of the reductive cyclization of the corresponding pyrazole derivative, is the most universal method of PQX synthesis among the known and is regiospecific. The obtained x‐chloro‐1‐methyl‐3‐phenyl‐1H‐pyrazolo[3,4‐b]quinoxaline isomers were starting materials for the synthesis of N,N‐diethylamine derivatives. The position differentiation of these substituents strongly impact the emissive properties of the final compounds.
Palladium Nanoparticles Doped on the Chitosan Nanofibers Modified with 2‐Aminobenzaldehyde as a Nanocatalyst in Cross‐Coupling Reactions
Authors: Shahbazi Esmaeil , Bahrami Kiumars 
Published: May 2020

AbstractThe palladium metal nanoparticles doped on the modified chitosan nanofibers with 2‐aminobenzaldehyde (CSNFs‐2‐AB−Pd (0)) were thoroughly characterized and applied as a novel heterogeneous catalyst in Heck and Suzuki C−C coupling reactions. This catalyst is exceptionally simple to handle and ecologically safe and temperate. The catalyst was essentially reused from the reaction mixture and reused sequential five times with low leakage. CSNFs‐2‐AB−Pd (0) was characterized using scanning electron microscopy, transmission electron microscopy, X‐ray diffraction, energy‐dispersive X‐ray spectroscopy and Fourier transform infrared.
Konzepte für Tragstrukturen von Windenergieanlagen an Beispielen
Authors: Kemper Frank , Friehe Mirko , Fontecha Robert , Feldmann Markus 
Published: May 2020

AbstractAnhand dreier Beispiele aus eigener Forschung und Entwicklung werden Herausforderungen und Potenziale im Bereich der Planung und Konzeption innovativer Tragstrukturen für Windenergieanlagen dargestellt. Dabei ist die Ermüdung ein zentrales Thema. Durch die windrichtungsscharfe Bestimmung der Beanspruchungszyklen, die aus den Betriebslasten resultieren, lassen sich die berechneten Schädigungswerte gegenüber einer monodirektionalen Windmodellierung deutlich reduzieren. Durch die Nutzung automatisierter Berechnungswerkzeuge können in der Phase des Variantenstudiums auch Modelle für besonders hohe Gittermasten numerisch generiert und hinsichtlich Entwurf und Bemessung optimiert werden. Ein wichtiger Punkt ist, dass die deutlichsten Kosteneinsparungen bei Turmtragwerken sehr großer Höhen im Bereich von „Selbsterrichtungskonzepten“ erzielt werden, worauf der Beitrag auch eingeht. Die Randbedingungen dieser Beispiele, die eingeschlagenen Lösungswege sowie eine Auswahl der erzielten Ergebnisse werden vorgestellt.
Extended experimental and numerical investigations on constraint forces from imposed deformations
Authors: Berger Johannes , Pfeiffer Max , Feix Jürgen 
Published: May 2020

AbstractConstraint forces are directly proportional to the stiffness of the system, so the size of the constraining force reduction depends on the ability of the system to reduce stiffness by the cracking of concrete, the plasticizing of reinforcement, or a time‐dependent process. Constraint forces can be differentiated in two cases: internal forces due to constraints that have the same or opposite action effects as the load in the relevant cross sections. For the first case, extensive experimental investigations have already been performed, and the results have been presented. For the second case, new extended experimental and numerical investigations were carried out to understand the development of the constraint. In these new tests, the concrete strength, percentage of reinforcement, and slenderness were varied. The obtained results serve to assess how constrained forces can be considered in the design of concrete structures.
A micro‐mechanically motivated phenomenological yield function for cubic crystal aggregates
Authors: Dyck Alexander , Böhlke Thomas 
Published: May 2020

AbstractA micro‐mechanically motivated phenomenological yield function, for polycrystalline cubic metals is presented. In the suggested yield function microstructure is taken into account by the crystallographic orientation distribution function in terms of tensorial Fourier coefficients. The yield function is presented in a polynomial form in powers of the stress state. Known group‐theoretic results are used to identify isotropic and anisotropic parts in the yield function, whereby anisotropic parts are characterized by tensorial Fourier coefficients. The form of the presented yield function is inspired by the classic, phenomenological von Mises ‐ Hill yield function first published in 1913. For a specific choice of material parameters, both functions coincide, thus a micro‐mechanically motivated generalization of the von Mises ‐ Hill yield function is presented. For the given yield function, two dimensional experimental results are sufficient, to identify a three dimensional anisotropic yield behavior. The work concludes with a treatment of the isotropic special case, i.e. a tension‐compression split in yield behavior as well as parameter ranges for convexity and shapes of the yield surface.
CU06-1004 (endothelial dysfunction blocker) ameliorates astrocyte end-feet swelling by stabilizing endothelial cell junctions in cerebral ischemia/reperfusion injury
Authors: Kim Dong Young , Zhang Haiying , Park Songyi , Kim Yeaji , Bae Cho-Rong , Kim Young-Myeong , Kwon Young-Guen 
Published: May 2020

Abstract
Cerebral ischemia, or stroke, is widespread leading cause of death and disability. Surgical and pharmacological interventions that recover blood flow are the most effective treatment strategies for stroke patients. However, restoring the blood supply is accompanied by severe reperfusion injury, with edema and astrocyte end-feet disruption. Here, we report that the oral administration of CU06-1004 (previously Sac-1004), immediately after onset of ischemia/reperfusion (I/R), ameliorated cerebral damage. CU06-1004 stabilized blood‑brain barrier by inhibiting the disruption of the tight junction-related protein zona occludens-1 and the cortical actin ring in endothelial cells (ECs) after I/R. Interestingly, CU06-1004 significantly suppressed astrocyte end-feet swelling following I/R, by reducing aquaporin 4 and connexin 43 levels, which mediates swelling. Furthermore, the degradation of β1-integrin and β-dystroglycan, which anchors to the cortical actin ring in ECs, was inhibited by CU06-1004 administration after I/R. Consistently, CU06-1004 administration following I/R also suppressed the loss of laminin and collagen type IV, which bind to the cortical actin ring anchoring proteins. Unlike the protective effects of CU06-1004 in ECs, astrocyte viability and proliferation were not directly affected. Taken together, our observations suggest that CU06-1004 inhibits I/R-induced cerebral edema and astrocyte end-feet swelling by maintaining EC junction stability.

Key messages
• CU06-1004 ameliorates I/R-induced cerebral injury.
• EC junction integrity was stabilized by CU06-1004 treatment after I/R.
• CU06-1004 reduces astrocyte end-feet swelling following I/R.
• EC junction stability affects astrocyte end-feet structure maintenance after I/R.
Natural brominated phenoxyphenols kill persistent and biofilm-incorporated cells of MRSA and other pathogenic bacteria
Authors: van Geelen Lasse , Kaschani Farnusch , Sazzadeh Shabnam S. , Adeniyi Emmanuel T. , Meier Dieter , Proksch Peter , Pfeffer Klaus , Kaiser Markus , Ioerger Thomas R. , Kalscheuer Rainer 
Published: May 2020

Abstract
Due to a high unresponsiveness to chemotherapy, biofilm formation is an important medical problem that frequently occurs during infection with many bacterial pathogens. In this study, the marine sponge-derived natural compounds 4,6-dibromo-2-(2′,4′-dibromophenoxy)phenol and 3,4,6-tribromo-2-(2′,4′-dibromophenoxy)phenol were found to exhibit broad antibacterial activity against medically relevant gram-positive and gram-negative pathogens. The compounds were not only bactericidal against both replicating and stationary phase–persistent planktonic cells of methicillin-resistant Staphylococcus aureus (MRSA) and Pseudomonas aeruginosa; they also killed biofilm-incorporated cells of both species while not affecting biofilm structural integrity. Moreover, these compounds were active against carbapenemase-producing Enterobacter sp. This simultaneous activity of compounds against different growth forms of both gram-positive and gram-negative bacteria is rare. Genome sequencing of spontaneous resistant mutants and proteome analysis suggest that resistance is mediated by downregulation of the bacterial EIIBC phosphotransferase components scrA and mtlA in MRSA likely leading to a lower uptake of the molecules. Due to their only moderate cytotoxicity against human cell lines, phenoxyphenols provide an interesting new scaffold for development of antimicrobial agents with activity against planktonic cells, persisters and biofilm-incoporated cells of ESKAPE pathogens.

Key points
• Brominated phenoxyphenols kill actively replicating and biofilm-incorporated bacteria.
• Phosphotransferase systems mediate uptake of brominated phenoxyphenols.
• Downregulation of phosphotransferase systems mediate resistance.
The INFluence of Remote monitoring on Anxiety/depRession, quality of lifE, and Device acceptance in ICD patients: a prospective, randomized, controlled, single-center trial
Authors: Leppert Florian , Siebermair Johannes , Wesemann Ulrich , Martens Eimo , Sattler Stefan M. , Scholz Stefan , Veith Stefan , Greiner Wolfgang , Rassaf Tienush , Kääb Stefan , Wakili Reza 
Published: May 2020

Abstract
Background
Impact of telemedicine with remote patient monitoring (RPM) in implantable cardioverter–defibrillator (ICD) patients on clinical outcomes has been investigated in various clinical settings with divergent results. However, role of RPM on patient-reported-outcomes (PRO) is unclear. The INFRARED-ICD trial aimed to investigate the effect of RPM in addition to standard-of-care on PRO in a mixed ICD patient cohort.

Methods and results
Patients were randomized to RPM (n = 92) or standard in-office-FU (n = 88) serving as control group (CTL). At baseline and on a monthly basis over 1 year, study participants completed the EQ-5D questionnaire for the primary outcome Quality of Life (QoL), the Hospital Anxiety and Depression Scale, and the Florida Patient Acceptance Survey questionnaire for secondary outcomes. Demographic characteristics (82% men, mean age 62.3 years) and PRO at baseline were not different between RPM and CTL. Primary outcome analysis showed that additional RPM was not superior to CTL with respect to QoL over 12 months [+ 1.2 vs. + 3.9 points in CTL and RPM group, respectively (p = 0.24)]. Pre-specified analyses could not identify subgroups with improved QoL by the use of RPM. Neither levels of anxiety (− 0.4 vs. − 0.3, p = 0.88), depression (+ 0.3 vs. ± 0.0, p = 0.38), nor device acceptance (+ 1.1 vs. + 1.6, p = 0.20) were influenced by additional use of RPM.

Conclusion
The results of the present study show that PRO were not improved by RPM in addition to standard-of-care FU. Careful evaluation and planning of future trials in selected ICD patients are warranted before implementing RPM in routine practice.

Graphic abstract
Fingerprints of homogeneous nucleation and crystal growth in polyamide 66 as studied by combined infrared spectroscopy and fast scanning chip calorimetry
Authors: Anton Arthur Markus , Zhuravlev Evgeny , Kossack Wilhelm , Andrianov Ruslan , Schick Christoph , Kremer Friedrich 
Published: May 2020

AbstractHomogenous crystal nucleation and growth in polyamide 66 (PA66) are followed in situ by means of a combination of FTIR spectroscopy and fast scanning chip calorimetry (FSC). Therefore, a novel setup with a calorimetry chip equipped with an IR-transparent SiN membrane was developed, which enables to examine IR spectroscopic and FSC experiments on the identical specimen. Because of the small amount of sample material (~ 100 ng), it is possible to achieve heating and cooling rates up to 5000 Ks−1, and hence to quench the sample into a fully amorphous state without quenched-in homogeneous crystal nuclei. Annealing the film then allows to determine the onset of homogenous nucleation and crystal growth by means of FSC, whereas molecular interactions are unraveled by FTIR spectroscopy. It is demonstrated that different moieties of PA66 respond distinctly during crystallization; far-reaching interactions such as hydrogen bonding are established prior to onset of short-range steric hindrance.